Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 43 26 7 3485 1654 255 Max 44 27 8 3496 1691 268 Sum 1575 963 277 125657 60143 9415 bravais-lattice index = 14 lattice parameter (alat) = 5.8058 a.u. unit-cell volume = 982.0640 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.805805 celldm(2)= 1.521987 celldm(3)= 3.297172 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 1.521987 0.000000 ) a(3) = ( 0.000000 0.000000 3.297172 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.657036 -0.000000 ) b(3) = ( 0.000000 0.000000 0.303290 ) 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 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) F 7.00 18.99840 F( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7609934 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6485858 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7609934 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6485858 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7609934 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6485858 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 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 ) ( 0.7609934 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6485858 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1010968), wk = 0.0238095 k( 3) = ( 0.0000000 0.1642590 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1642590 0.1010968), wk = 0.0476190 k( 5) = ( 0.0000000 -0.3285180 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.3285180 0.1010968), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1010968), wk = 0.0476190 k( 9) = ( 0.1428571 0.1642590 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1642590 0.1010968), wk = 0.0952381 k( 11) = ( 0.1428571 -0.3285180 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.3285180 0.1010968), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1010968), wk = 0.0476190 k( 15) = ( 0.2857143 0.1642590 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1642590 0.1010968), wk = 0.0952381 k( 17) = ( 0.2857143 -0.3285180 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.3285180 0.1010968), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1010968), wk = 0.0476190 k( 21) = ( 0.4285714 0.1642590 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1642590 0.1010968), wk = 0.0952381 k( 23) = ( 0.4285714 -0.3285180 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.3285180 0.1010968), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 125657 G-vectors FFT dimensions: ( 40, 60, 120) Smooth grid: 60143 G-vectors FFT dimensions: ( 30, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 418, 116) NL pseudopotentials 0.56 Mb ( 209, 176) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3496) G-vector shells 0.01 Mb ( 1770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.96 Mb ( 418, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.62 Mb ( 176, 2, 116) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 95.99627, renormalised to 96.00000 Starting wfc are 112 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 35.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 13.0 secs total energy = -836.55691664 Ry Harris-Foulkes estimate = -838.27355305 Ry estimated scf accuracy < 2.41200945 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 3.9 total cpu time spent up to now is 23.1 secs total energy = -837.17080158 Ry Harris-Foulkes estimate = -838.25221657 Ry estimated scf accuracy < 2.21620786 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.7 total cpu time spent up to now is 31.1 secs total energy = -837.61024425 Ry Harris-Foulkes estimate = -837.61709669 Ry estimated scf accuracy < 0.02046691 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 5.0 total cpu time spent up to now is 43.1 secs total energy = -837.62796619 Ry Harris-Foulkes estimate = -837.63344373 Ry estimated scf accuracy < 0.01297531 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 2.4 total cpu time spent up to now is 50.1 secs total energy = -837.63010290 Ry Harris-Foulkes estimate = -837.63024662 Ry estimated scf accuracy < 0.00035792 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 4.0 total cpu time spent up to now is 58.6 secs total energy = -837.63012832 Ry Harris-Foulkes estimate = -837.63016222 Ry estimated scf accuracy < 0.00007930 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 3.2 total cpu time spent up to now is 66.7 secs total energy = -837.63014554 Ry Harris-Foulkes estimate = -837.63014511 Ry estimated scf accuracy < 0.00000069 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 3.5 total cpu time spent up to now is 76.6 secs total energy = -837.63014585 Ry Harris-Foulkes estimate = -837.63014593 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 84.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7509 PWs) bands (ev): -68.6884 -68.6884 -68.6881 -68.6881 -68.6867 -68.6867 -68.6863 -68.6863 -35.6403 -35.6403 -35.6356 -35.6356 -35.6320 -35.6320 -35.6272 -35.6272 -35.3641 -35.3641 -35.3580 -35.3580 -35.3533 -35.3533 -35.3467 -35.3467 -35.3386 -35.3386 -35.3355 -35.3355 -35.3339 -35.3339 -35.3310 -35.3310 -18.5619 -18.5619 -18.5403 -18.5403 -18.2044 -18.2044 -18.1978 -18.1978 -14.0961 -14.0961 -14.0369 -14.0369 -13.4192 -13.4192 -13.3988 -13.3988 -2.7628 -2.7628 -2.4971 -2.4971 -1.4746 -1.4746 -0.8689 -0.8689 -0.6081 -0.6081 -0.5830 -0.5830 -0.1845 -0.1845 -0.1323 -0.1323 0.1294 0.1294 0.2286 0.2286 0.2552 0.2552 0.6161 0.6161 0.6789 0.6789 0.6824 0.6824 0.8490 0.8490 1.1075 1.1075 1.9282 1.9282 2.2563 2.2563 2.6103 2.6103 2.8310 2.8310 2.8541 2.8541 2.8841 2.8841 3.6435 3.6435 3.6542 3.6542 8.4705 8.4705 10.6394 10.6394 10.7511 10.7511 12.9044 12.9044 13.5493 13.5493 14.2512 14.2512 14.3137 14.3137 14.8964 14.8964 15.1319 15.1319 16.0335 16.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1011 ( 7469 PWs) bands (ev): -68.6883 -68.6883 -68.6882 -68.6882 -68.6866 -68.6866 -68.6864 -68.6864 -35.6395 -35.6395 -35.6374 -35.6374 -35.6301 -35.6301 -35.6279 -35.6279 -35.3630 -35.3630 -35.3603 -35.3603 -35.3509 -35.3509 -35.3479 -35.3479 -35.3379 -35.3379 -35.3365 -35.3365 -35.3328 -35.3328 -35.3315 -35.3315 -18.5566 -18.5566 -18.5458 -18.5458 -18.2026 -18.2026 -18.1994 -18.1994 -14.0816 -14.0816 -14.0521 -14.0521 -13.4137 -13.4137 -13.4035 -13.4035 -2.7095 -2.7095 -2.5806 -2.5806 -1.3112 -1.3112 -0.9572 -0.9572 -0.7644 -0.7644 -0.5378 -0.5378 -0.1532 -0.1532 -0.1323 -0.1323 0.2075 0.2075 0.2379 0.2379 0.2486 0.2486 0.4419 0.4419 0.6797 0.6797 0.6824 0.6824 0.9647 0.9647 1.0772 1.0772 2.1324 2.1324 2.3820 2.3820 2.4833 2.4833 2.6681 2.6681 2.8443 2.8443 2.8708 2.8708 3.6463 3.6463 3.6516 3.6516 8.8037 8.8037 9.6355 9.6355 11.7879 11.7879 12.7291 12.7291 13.3419 13.3419 13.8540 13.8540 14.8432 14.8432 14.9808 14.9808 15.1210 15.1210 15.5964 15.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1643-0.0000 ( 7506 PWs) bands (ev): -68.6884 -68.6884 -68.6881 -68.6881 -68.6866 -68.6866 -68.6864 -68.6864 -35.6397 -35.6397 -35.6363 -35.6363 -35.6314 -35.6314 -35.6279 -35.6279 -35.3633 -35.3633 -35.3589 -35.3589 -35.3525 -35.3525 -35.3479 -35.3479 -35.3381 -35.3381 -35.3360 -35.3360 -35.3333 -35.3333 -35.3314 -35.3314 -18.5062 -18.5062 -18.4892 -18.4892 -18.2513 -18.2513 -18.2482 -18.2482 -14.0098 -14.0098 -13.9617 -13.9617 -13.5241 -13.5241 -13.5137 -13.5137 -2.5432 -2.5432 -2.4151 -2.4151 -1.3335 -1.3335 -1.1121 -1.1121 -1.0497 -1.0497 -0.5932 -0.5932 -0.1701 -0.1701 -0.0480 -0.0480 0.2771 0.2771 0.3005 0.3005 0.3177 0.3177 0.6097 0.6097 0.6163 0.6163 0.6874 0.6874 0.7369 0.7369 0.8027 0.8027 2.0994 2.0994 2.3221 2.3221 2.7494 2.7494 2.8735 2.8735 2.9029 2.9029 2.9458 2.9458 3.5627 3.5627 3.5758 3.5758 9.2530 9.2530 10.9549 10.9549 11.1451 11.1451 12.5744 12.5744 13.3050 13.3050 13.3907 13.3907 14.6310 14.6310 14.7416 14.7416 15.1791 15.1791 15.2650 15.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1643 0.1011 ( 7489 PWs) bands (ev): -68.6883 -68.6883 -68.6882 -68.6882 -68.6865 -68.6865 -68.6864 -68.6864 -35.6390 -35.6390 -35.6374 -35.6374 -35.6302 -35.6302 -35.6285 -35.6285 -35.3625 -35.3625 -35.3604 -35.3604 -35.3509 -35.3509 -35.3487 -35.3487 -35.3376 -35.3376 -35.3366 -35.3366 -35.3327 -35.3327 -35.3317 -35.3317 -18.5020 -18.5020 -18.4935 -18.4935 -18.2505 -18.2505 -18.2489 -18.2489 -13.9980 -13.9980 -13.9740 -13.9740 -13.5212 -13.5212 -13.5160 -13.5160 -2.5135 -2.5135 -2.4498 -2.4498 -1.2777 -1.2777 -1.1713 -1.1713 -0.9558 -0.9558 -0.7430 -0.7430 -0.1302 -0.1302 -0.0736 -0.0736 0.2970 0.2970 0.3100 0.3100 0.4046 0.4046 0.5995 0.5995 0.6142 0.6142 0.6285 0.6285 0.7278 0.7278 0.7930 0.7930 2.2203 2.2203 2.3505 2.3505 2.7044 2.7044 2.7805 2.7805 2.9132 2.9132 2.9349 2.9349 3.5659 3.5659 3.5724 3.5724 9.5185 9.5185 10.1939 10.1939 11.8612 11.8612 12.5119 12.5119 13.0547 13.0547 13.6377 13.6377 14.2424 14.2424 14.7133 14.7133 15.2831 15.2831 15.4387 15.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3285 0.0000 ( 7522 PWs) bands (ev): -68.6882 -68.6882 -68.6882 -68.6882 -68.6865 -68.6865 -68.6865 -68.6865 -35.6380 -35.6380 -35.6380 -35.6380 -35.6297 -35.6297 -35.6297 -35.6297 -35.3612 -35.3612 -35.3612 -35.3612 -35.3504 -35.3504 -35.3504 -35.3504 -35.3370 -35.3370 -35.3370 -35.3370 -35.3323 -35.3323 -35.3323 -35.3323 -18.3749 -18.3749 -18.3749 -18.3749 -18.3679 -18.3679 -18.3679 -18.3679 -13.8071 -13.8071 -13.8071 -13.8071 -13.7264 -13.7264 -13.7264 -13.7264 -2.3294 -2.3294 -2.3294 -2.3294 -1.2211 -1.2211 -1.2211 -1.2211 -0.7315 -0.7315 -0.7315 -0.7315 -0.6073 -0.6073 -0.6073 -0.6073 0.4488 0.4488 0.4488 0.4488 0.4656 0.4656 0.4656 0.4656 0.6622 0.6622 0.6622 0.6622 0.7132 0.7132 0.7132 0.7132 2.3057 2.3057 2.3057 2.3057 2.8931 2.8931 2.8931 2.8931 3.0123 3.0123 3.0123 3.0123 3.4679 3.4679 3.4679 3.4679 10.8159 10.8159 10.8159 10.8159 11.8968 11.8968 11.8968 11.8968 12.8960 12.8960 12.8960 12.8960 13.9219 13.9219 13.9219 13.9219 16.0348 16.0348 16.0348 16.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3285 0.1011 ( 7530 PWs) bands (ev): -68.6882 -68.6882 -68.6882 -68.6882 -68.6865 -68.6865 -68.6865 -68.6865 -35.6381 -35.6381 -35.6381 -35.6381 -35.6297 -35.6297 -35.6297 -35.6297 -35.3612 -35.3612 -35.3612 -35.3612 -35.3503 -35.3503 -35.3503 -35.3503 -35.3370 -35.3370 -35.3370 -35.3370 -35.3323 -35.3323 -35.3323 -35.3323 -18.3735 -18.3735 -18.3735 -18.3735 -18.3692 -18.3692 -18.3692 -18.3692 -13.8063 -13.8063 -13.8063 -13.8063 -13.7272 -13.7272 -13.7272 -13.7272 -2.3263 -2.3263 -2.3263 -2.3263 -1.2327 -1.2327 -1.2327 -1.2327 -0.6980 -0.6980 -0.6980 -0.6980 -0.6358 -0.6358 -0.6358 -0.6358 0.4528 0.4528 0.4528 0.4528 0.4614 0.4614 0.4614 0.4614 0.6677 0.6677 0.6677 0.6677 0.7078 0.7078 0.7078 0.7078 2.3433 2.3433 2.3433 2.3433 2.8554 2.8554 2.8554 2.8554 3.0126 3.0126 3.0126 3.0126 3.4675 3.4675 3.4675 3.4675 10.9705 10.9705 10.9705 10.9705 11.6015 11.6015 11.6015 11.6015 13.2135 13.2135 13.2135 13.2135 13.6987 13.6987 13.6987 13.6987 16.1454 16.1454 16.1454 16.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 7480 PWs) bands (ev): -68.6879 -68.6879 -68.6876 -68.6876 -68.6864 -68.6864 -68.6860 -68.6860 -35.6411 -35.6411 -35.6368 -35.6368 -35.6335 -35.6335 -35.6292 -35.6292 -35.3628 -35.3628 -35.3578 -35.3578 -35.3526 -35.3526 -35.3469 -35.3469 -35.3423 -35.3423 -35.3398 -35.3398 -35.3374 -35.3374 -35.3361 -35.3361 -18.5195 -18.5195 -18.5008 -18.5008 -18.1972 -18.1972 -18.1916 -18.1916 -14.0248 -14.0248 -13.9743 -13.9743 -13.4100 -13.4100 -13.3916 -13.3916 -2.6362 -2.6362 -2.3800 -2.3800 -1.3946 -1.3946 -0.8082 -0.8082 -0.6801 -0.6801 -0.5178 -0.5178 -0.1689 -0.1689 -0.1345 -0.1345 -0.0722 -0.0722 0.0334 0.0334 0.2296 0.2296 0.2864 0.2864 0.4482 0.4482 0.5903 0.5903 0.8202 0.8202 1.0964 1.0964 2.1016 2.1016 2.3213 2.3213 2.5112 2.5112 2.5456 2.5456 2.6101 2.6101 2.8445 2.8445 3.2320 3.2320 3.3397 3.3397 9.0875 9.0875 10.9711 10.9711 11.1358 11.1358 13.2880 13.2880 13.8504 13.8504 14.5521 14.5521 14.5755 14.5755 15.0913 15.0913 15.4793 15.4793 16.2441 16.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1011 ( 7506 PWs) bands (ev): -68.6879 -68.6879 -68.6877 -68.6877 -68.6863 -68.6863 -68.6861 -68.6861 -35.6404 -35.6404 -35.6383 -35.6383 -35.6319 -35.6319 -35.6300 -35.6300 -35.3620 -35.3620 -35.3597 -35.3597 -35.3507 -35.3507 -35.3481 -35.3481 -35.3420 -35.3420 -35.3402 -35.3402 -35.3370 -35.3370 -35.3363 -35.3363 -18.5149 -18.5149 -18.5056 -18.5056 -18.1958 -18.1958 -18.1929 -18.1929 -14.0125 -14.0125 -13.9872 -13.9872 -13.4051 -13.4051 -13.3959 -13.3959 -2.5848 -2.5848 -2.4604 -2.4604 -1.2437 -1.2437 -0.9270 -0.9270 -0.7228 -0.7228 -0.5369 -0.5369 -0.1634 -0.1634 -0.1457 -0.1457 -0.0393 -0.0393 0.0265 0.0265 0.2659 0.2659 0.3748 0.3748 0.4168 0.4168 0.4614 0.4614 0.9339 0.9339 1.0543 1.0543 2.2343 2.2343 2.3471 2.3471 2.4234 2.4234 2.5060 2.5060 2.6450 2.6450 2.7196 2.7196 3.2916 3.2916 3.3327 3.3327 9.3599 9.3599 10.0790 10.0790 12.0924 12.0924 12.9935 12.9935 13.7878 13.7878 14.2249 14.2249 15.0000 15.0000 15.2099 15.2099 15.3626 15.3626 15.7428 15.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1643-0.0000 ( 7511 PWs) bands (ev): -68.6879 -68.6879 -68.6877 -68.6877 -68.6863 -68.6863 -68.6861 -68.6861 -35.6405 -35.6405 -35.6374 -35.6374 -35.6330 -35.6330 -35.6299 -35.6299 -35.3622 -35.3622 -35.3586 -35.3586 -35.3520 -35.3520 -35.3481 -35.3481 -35.3417 -35.3417 -35.3400 -35.3400 -35.3373 -35.3373 -35.3362 -35.3362 -18.4690 -18.4690 -18.4544 -18.4544 -18.2394 -18.2394 -18.2367 -18.2367 -13.9455 -13.9455 -13.9050 -13.9050 -13.5050 -13.5050 -13.4948 -13.4948 -2.4481 -2.4481 -2.3242 -2.3242 -1.2960 -1.2960 -1.0533 -1.0533 -1.0233 -1.0233 -0.6126 -0.6126 -0.3007 -0.3007 -0.0752 -0.0752 -0.0064 -0.0064 0.0923 0.0923 0.3087 0.3087 0.3784 0.3784 0.4306 0.4306 0.7485 0.7485 0.7894 0.7894 0.8408 0.8408 2.1807 2.1807 2.3819 2.3819 2.5945 2.5945 2.6048 2.6048 2.7779 2.7779 2.8717 2.8717 3.2067 3.2067 3.2540 3.2540 9.7595 9.7595 11.2828 11.2828 11.4792 11.4792 12.9695 12.9695 13.6678 13.6678 13.6722 13.6722 15.0247 15.0247 15.1070 15.1070 15.2596 15.2596 15.3806 15.3806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1643 0.1011 ( 7503 PWs) bands (ev): -68.6878 -68.6878 -68.6877 -68.6877 -68.6862 -68.6862 -68.6861 -68.6861 -35.6400 -35.6400 -35.6384 -35.6384 -35.6319 -35.6319 -35.6305 -35.6305 -35.3615 -35.3615 -35.3598 -35.3598 -35.3507 -35.3507 -35.3489 -35.3489 -35.3415 -35.3415 -35.3403 -35.3403 -35.3369 -35.3369 -35.3364 -35.3364 -18.4654 -18.4654 -18.4581 -18.4581 -18.2387 -18.2387 -18.2373 -18.2373 -13.9356 -13.9356 -13.9154 -13.9154 -13.5022 -13.5022 -13.4971 -13.4971 -2.4199 -2.4199 -2.3583 -2.3583 -1.2417 -1.2417 -1.1327 -1.1327 -0.9283 -0.9283 -0.7490 -0.7490 -0.2087 -0.2087 -0.1096 -0.1096 0.0311 0.0311 0.0784 0.0784 0.3101 0.3101 0.3381 0.3381 0.5217 0.5217 0.6605 0.6605 0.8097 0.8097 0.8385 0.8385 2.2623 2.2623 2.3624 2.3624 2.5618 2.5618 2.6029 2.6029 2.7795 2.7795 2.8209 2.8209 3.2345 3.2345 3.2531 3.2531 9.9841 9.9841 10.5803 10.5803 12.1750 12.1750 12.8115 12.8115 13.4854 13.4854 14.0006 14.0006 14.5161 14.5161 14.9346 14.9346 15.4915 15.4915 15.6356 15.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3285 0.0000 ( 7516 PWs) bands (ev): -68.6878 -68.6878 -68.6878 -68.6878 -68.6862 -68.6862 -68.6862 -68.6862 -35.6395 -35.6395 -35.6385 -35.6385 -35.6319 -35.6319 -35.6310 -35.6310 -35.3606 -35.3606 -35.3603 -35.3603 -35.3504 -35.3504 -35.3501 -35.3501 -35.3408 -35.3408 -35.3407 -35.3407 -35.3371 -35.3371 -35.3365 -35.3365 -18.3505 -18.3505 -18.3504 -18.3504 -18.3447 -18.3447 -18.3445 -18.3445 -13.7615 -13.7615 -13.7615 -13.7615 -13.6883 -13.6883 -13.6883 -13.6883 -2.2623 -2.2623 -2.2620 -2.2620 -1.2084 -1.2084 -1.2065 -1.2065 -0.7855 -0.7855 -0.7835 -0.7835 -0.6414 -0.6414 -0.6389 -0.6389 0.2078 0.2078 0.2279 0.2279 0.2809 0.2809 0.3059 0.3059 0.7083 0.7083 0.7197 0.7197 0.7723 0.7723 0.7814 0.7814 2.3589 2.3589 2.3620 2.3620 2.7314 2.7314 2.7337 2.7337 2.8569 2.8569 2.8570 2.8570 3.1596 3.1596 3.1606 3.1606 11.1800 11.1800 11.1801 11.1801 12.2061 12.2061 12.2063 12.2063 13.2075 13.2075 13.2092 13.2092 14.3082 14.3082 14.3096 14.3096 16.2001 16.2001 16.2024 16.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3285 0.1011 ( 7510 PWs) bands (ev): -68.6878 -68.6878 -68.6878 -68.6878 -68.6862 -68.6862 -68.6862 -68.6862 -35.6392 -35.6392 -35.6388 -35.6388 -35.6317 -35.6317 -35.6312 -35.6312 -35.3605 -35.3605 -35.3603 -35.3603 -35.3503 -35.3503 -35.3501 -35.3501 -35.3408 -35.3408 -35.3407 -35.3407 -35.3369 -35.3369 -35.3366 -35.3366 -18.3493 -18.3493 -18.3492 -18.3492 -18.3459 -18.3459 -18.3457 -18.3457 -13.7610 -13.7610 -13.7610 -13.7610 -13.6888 -13.6888 -13.6888 -13.6888 -2.2608 -2.2608 -2.2607 -2.2607 -1.2211 -1.2211 -1.2203 -1.2203 -0.7453 -0.7453 -0.7447 -0.7447 -0.6681 -0.6681 -0.6666 -0.6666 0.2238 0.2238 0.2413 0.2413 0.2680 0.2680 0.2880 0.2880 0.7170 0.7170 0.7240 0.7240 0.7674 0.7674 0.7732 0.7732 2.3630 2.3630 2.3645 2.3645 2.7495 2.7495 2.7508 2.7508 2.8294 2.8294 2.8295 2.8295 3.1660 3.1660 3.1664 3.1664 11.2982 11.2982 11.2983 11.2983 11.9456 11.9456 11.9457 11.9457 13.5395 13.5395 13.5409 13.5409 14.0603 14.0603 14.0616 14.0616 16.2915 16.2915 16.2928 16.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 7496 PWs) bands (ev): -68.6868 -68.6868 -68.6866 -68.6866 -68.6857 -68.6857 -68.6855 -68.6855 -35.6427 -35.6427 -35.6398 -35.6398 -35.6373 -35.6373 -35.6345 -35.6345 -35.3609 -35.3609 -35.3596 -35.3596 -35.3537 -35.3537 -35.3515 -35.3515 -35.3476 -35.3476 -35.3466 -35.3466 -35.3448 -35.3448 -35.3431 -35.3431 -18.4139 -18.4139 -18.4020 -18.4020 -18.1904 -18.1904 -18.1871 -18.1871 -13.8410 -13.8410 -13.8114 -13.8114 -13.4084 -13.4084 -13.3946 -13.3946 -2.2951 -2.2951 -2.0628 -2.0628 -1.2426 -1.2426 -0.9524 -0.9524 -0.7441 -0.7441 -0.5566 -0.5566 -0.3817 -0.3817 -0.3585 -0.3585 -0.3324 -0.3324 -0.2736 -0.2736 -0.0871 -0.0871 0.1390 0.1390 0.2775 0.2775 0.5455 0.5455 0.7444 0.7444 0.9099 0.9099 1.8757 1.8757 2.0443 2.0443 2.1257 2.1257 2.2936 2.2936 2.5740 2.5740 2.7229 2.7229 2.7295 2.7295 2.9061 2.9061 10.4650 10.4650 11.7597 11.7597 11.9855 11.9855 13.9032 13.9032 14.4598 14.4598 14.9669 14.9669 15.0242 15.0242 15.2268 15.2268 15.5898 15.5898 16.0295 16.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1011 ( 7532 PWs) bands (ev): -68.6868 -68.6868 -68.6867 -68.6867 -68.6857 -68.6857 -68.6856 -68.6856 -35.6425 -35.6425 -35.6406 -35.6406 -35.6365 -35.6365 -35.6350 -35.6350 -35.3609 -35.3609 -35.3600 -35.3600 -35.3528 -35.3528 -35.3516 -35.3516 -35.3488 -35.3488 -35.3465 -35.3465 -35.3441 -35.3441 -35.3433 -35.3433 -18.4110 -18.4110 -18.4050 -18.4050 -18.1896 -18.1896 -18.1878 -18.1878 -13.8338 -13.8338 -13.8190 -13.8190 -13.4048 -13.4048 -13.3979 -13.3979 -2.2482 -2.2482 -2.1352 -2.1352 -1.1482 -1.1482 -1.0071 -1.0071 -0.7155 -0.7155 -0.6021 -0.6021 -0.4480 -0.4480 -0.3601 -0.3601 -0.2903 -0.2903 -0.2869 -0.2869 -0.0141 -0.0141 0.0995 0.0995 0.3334 0.3334 0.4524 0.4524 0.8240 0.8240 0.8928 0.8928 1.8770 1.8770 1.9623 1.9623 2.2041 2.2041 2.2951 2.2951 2.5431 2.5431 2.5876 2.5876 2.8676 2.8676 2.9192 2.9192 10.6334 10.6334 11.1209 11.1209 12.7354 12.7354 13.5047 13.5047 14.6344 14.6344 14.8952 14.8952 15.0993 15.0993 15.3654 15.3654 15.3723 15.3723 15.7188 15.7188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1643-0.0000 ( 7525 PWs) bands (ev): -68.6868 -68.6868 -68.6866 -68.6866 -68.6857 -68.6857 -68.6855 -68.6855 -35.6425 -35.6425 -35.6401 -35.6401 -35.6371 -35.6371 -35.6349 -35.6349 -35.3611 -35.3611 -35.3595 -35.3595 -35.3534 -35.3534 -35.3516 -35.3516 -35.3476 -35.3476 -35.3468 -35.3468 -35.3445 -35.3445 -35.3434 -35.3434 -18.3781 -18.3781 -18.3689 -18.3689 -18.2192 -18.2192 -18.2175 -18.2175 -13.7834 -13.7834 -13.7611 -13.7611 -13.4748 -13.4748 -13.4654 -13.4654 -2.2016 -2.2016 -2.0826 -2.0826 -1.3017 -1.3017 -1.1834 -1.1834 -0.8112 -0.8112 -0.7226 -0.7226 -0.6725 -0.6725 -0.3686 -0.3686 -0.3591 -0.3591 -0.2453 -0.2453 0.0492 0.0492 0.1855 0.1855 0.5457 0.5457 0.7386 0.7386 0.7597 0.7597 0.8206 0.8206 2.0086 2.0086 2.1105 2.1105 2.1893 2.1893 2.3923 2.3923 2.6847 2.6847 2.7266 2.7266 2.7415 2.7415 2.8106 2.8106 10.9347 10.9347 12.0545 12.0545 12.1959 12.1959 13.7411 13.7411 14.3830 14.3830 14.4269 14.4269 15.0462 15.0462 15.1999 15.1999 15.6153 15.6153 15.7548 15.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1643 0.1011 ( 7516 PWs) bands (ev): -68.6867 -68.6867 -68.6867 -68.6867 -68.6856 -68.6856 -68.6856 -68.6856 -35.6422 -35.6422 -35.6407 -35.6407 -35.6364 -35.6364 -35.6353 -35.6353 -35.3608 -35.3608 -35.3600 -35.3600 -35.3527 -35.3527 -35.3518 -35.3518 -35.3484 -35.3484 -35.3466 -35.3466 -35.3441 -35.3441 -35.3436 -35.3436 -18.3759 -18.3759 -18.3713 -18.3713 -18.2188 -18.2188 -18.2178 -18.2178 -13.7779 -13.7779 -13.7668 -13.7668 -13.4723 -13.4723 -13.4676 -13.4676 -2.1747 -2.1747 -2.1155 -2.1155 -1.2712 -1.2712 -1.2091 -1.2091 -0.8237 -0.8237 -0.7966 -0.7966 -0.5386 -0.5386 -0.4127 -0.4127 -0.3317 -0.3317 -0.2749 -0.2749 0.0840 0.0840 0.1510 0.1510 0.5891 0.5891 0.6875 0.6875 0.7719 0.7719 0.8184 0.8184 2.0005 2.0005 2.0679 2.0679 2.2561 2.2561 2.3656 2.3656 2.6484 2.6484 2.6577 2.6577 2.8208 2.8208 2.8470 2.8470 11.0764 11.0764 11.4902 11.4902 12.8409 12.8409 13.4522 13.4522 14.4105 14.4105 14.7507 14.7507 14.8167 14.8167 15.0893 15.0893 15.5013 15.5014 15.6748 15.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3285 0.0000 ( 7522 PWs) bands (ev): -68.6867 -68.6867 -68.6867 -68.6867 -68.6856 -68.6856 -68.6856 -68.6856 -35.6421 -35.6421 -35.6404 -35.6404 -35.6369 -35.6369 -35.6353 -35.6353 -35.3612 -35.3612 -35.3595 -35.3595 -35.3529 -35.3529 -35.3519 -35.3519 -35.3476 -35.3476 -35.3470 -35.3470 -35.3440 -35.3440 -35.3440 -35.3440 -18.2953 -18.2953 -18.2951 -18.2951 -18.2919 -18.2919 -18.2917 -18.2917 -13.6543 -13.6543 -13.6543 -13.6543 -13.6026 -13.6026 -13.6026 -13.6026 -2.0929 -2.0929 -2.0919 -2.0919 -1.2762 -1.2762 -1.2761 -1.2761 -0.9947 -0.9947 -0.9917 -0.9917 -0.7929 -0.7929 -0.7896 -0.7896 -0.0527 -0.0527 -0.0264 -0.0264 0.1260 0.1260 0.1523 0.1523 0.7304 0.7304 0.7407 0.7407 0.7939 0.7939 0.8037 0.8037 2.2319 2.2319 2.2334 2.2334 2.4163 2.4163 2.4318 2.4318 2.5474 2.5474 2.5612 2.5612 2.8202 2.8202 2.8210 2.8210 12.0062 12.0062 12.0063 12.0063 12.9343 12.9343 12.9349 12.9349 13.8474 13.8474 13.8502 13.8502 14.9769 14.9769 14.9780 14.9780 16.0503 16.0503 16.0590 16.0590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3285 0.1011 ( 7516 PWs) bands (ev): -68.6867 -68.6867 -68.6867 -68.6867 -68.6856 -68.6856 -68.6856 -68.6856 -35.6417 -35.6417 -35.6410 -35.6410 -35.6364 -35.6364 -35.6356 -35.6356 -35.3608 -35.3608 -35.3599 -35.3599 -35.3526 -35.3526 -35.3521 -35.3521 -35.3475 -35.3475 -35.3472 -35.3472 -35.3440 -35.3440 -35.3440 -35.3440 -18.2946 -18.2946 -18.2943 -18.2943 -18.2927 -18.2927 -18.2924 -18.2924 -13.6542 -13.6542 -13.6542 -13.6542 -13.6027 -13.6027 -13.6027 -13.6027 -2.0922 -2.0922 -2.0917 -2.0917 -1.2914 -1.2914 -1.2913 -1.2913 -0.9460 -0.9460 -0.9433 -0.9433 -0.8351 -0.8351 -0.8324 -0.8324 -0.0056 -0.0056 0.0172 0.0172 0.0958 0.0958 0.1187 0.1187 0.7382 0.7382 0.7447 0.7447 0.7887 0.7887 0.7949 0.7949 2.1838 2.1838 2.1839 2.1839 2.4700 2.4700 2.4824 2.4824 2.5353 2.5353 2.5475 2.5475 2.8272 2.8272 2.8276 2.8276 12.0410 12.0410 12.0411 12.0411 12.7862 12.7862 12.7863 12.7863 14.1478 14.1478 14.1496 14.1496 14.7232 14.7232 14.7236 14.7236 16.0809 16.0809 16.0852 16.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 7520 PWs) bands (ev): -68.6857 -68.6857 -68.6856 -68.6856 -68.6853 -68.6853 -68.6852 -68.6852 -35.6435 -35.6435 -35.6424 -35.6424 -35.6410 -35.6410 -35.6401 -35.6401 -35.3631 -35.3631 -35.3617 -35.3617 -35.3612 -35.3612 -35.3586 -35.3586 -35.3490 -35.3490 -35.3470 -35.3470 -35.3460 -35.3460 -35.3451 -35.3451 -18.2964 -18.2964 -18.2914 -18.2914 -18.2157 -18.2157 -18.2152 -18.2152 -13.6239 -13.6239 -13.6161 -13.6161 -13.4684 -13.4684 -13.4621 -13.4621 -1.8474 -1.8474 -1.6463 -1.6463 -1.3971 -1.3971 -1.2998 -1.2998 -0.8626 -0.8626 -0.8297 -0.8297 -0.7670 -0.7670 -0.7064 -0.7064 -0.2263 -0.2263 -0.2173 -0.2173 -0.1495 -0.1495 0.0002 0.0002 0.3939 0.3939 0.5849 0.5849 0.6284 0.6284 0.6681 0.6681 1.4889 1.4889 1.5872 1.5872 1.8945 1.8945 2.0060 2.0060 2.5870 2.5870 2.6067 2.6067 2.7769 2.7769 2.8505 2.8505 12.0785 12.0785 12.6211 12.6211 12.8073 12.8073 13.6279 13.6279 14.4886 14.4886 14.5289 14.5289 14.8123 14.8123 14.8379 14.8379 15.4838 15.4838 15.7228 15.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1011 ( 7555 PWs) bands (ev): -68.6857 -68.6857 -68.6857 -68.6857 -68.6853 -68.6853 -68.6853 -68.6853 -35.6437 -35.6437 -35.6421 -35.6421 -35.6413 -35.6413 -35.6401 -35.6401 -35.3630 -35.3630 -35.3621 -35.3621 -35.3607 -35.3607 -35.3592 -35.3592 -35.3486 -35.3486 -35.3470 -35.3470 -35.3462 -35.3462 -35.3454 -35.3454 -18.2952 -18.2952 -18.2927 -18.2927 -18.2158 -18.2158 -18.2152 -18.2152 -13.6220 -13.6220 -13.6181 -13.6181 -13.4668 -13.4668 -13.4636 -13.4636 -1.8045 -1.8045 -1.7059 -1.7059 -1.3672 -1.3672 -1.3154 -1.3154 -0.8425 -0.8425 -0.8318 -0.8318 -0.7680 -0.7680 -0.7327 -0.7327 -0.2223 -0.2223 -0.2143 -0.2143 -0.1075 -0.1075 -0.0339 -0.0339 0.4237 0.4237 0.5140 0.5140 0.6296 0.6296 0.6518 0.6518 1.5872 1.5872 1.7184 1.7184 1.7899 1.7899 1.9232 1.9232 2.6079 2.6079 2.6976 2.6976 2.7096 2.7096 2.8126 2.8126 12.1433 12.1433 12.3478 12.3478 13.1614 13.1614 13.5128 13.5128 14.4305 14.4305 14.4762 14.4762 14.8439 14.8439 14.8809 14.8809 15.5687 15.5687 15.7041 15.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1643-0.0000 ( 7522 PWs) bands (ev): -68.6857 -68.6857 -68.6857 -68.6857 -68.6853 -68.6853 -68.6852 -68.6852 -35.6437 -35.6437 -35.6421 -35.6421 -35.6414 -35.6414 -35.6399 -35.6399 -35.3636 -35.3636 -35.3617 -35.3617 -35.3607 -35.3607 -35.3585 -35.3585 -35.3488 -35.3488 -35.3474 -35.3474 -35.3459 -35.3459 -35.3453 -35.3453 -18.2818 -18.2818 -18.2781 -18.2781 -18.2247 -18.2247 -18.2241 -18.2241 -13.6028 -13.6028 -13.5987 -13.5987 -13.4936 -13.4936 -13.4874 -13.4874 -1.8982 -1.8982 -1.7836 -1.7836 -1.5074 -1.5074 -1.4451 -1.4451 -1.0098 -1.0098 -0.9768 -0.9768 -0.7867 -0.7867 -0.7195 -0.7195 -0.2863 -0.2863 -0.2041 -0.2041 -0.0605 -0.0605 0.0134 0.0134 0.6185 0.6185 0.6554 0.6554 0.7621 0.7621 0.7906 0.7906 1.6620 1.6620 1.7471 1.7471 1.9620 1.9620 2.0848 2.0848 2.5771 2.5771 2.5927 2.5927 2.7936 2.7936 2.8073 2.8073 12.3200 12.3200 12.8753 12.8753 12.8795 12.8795 13.7565 13.7565 14.3093 14.3093 14.4589 14.4589 14.8815 14.8815 15.0908 15.0908 15.5877 15.5877 15.8117 15.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1643 0.1011 ( 7528 PWs) bands (ev): -68.6857 -68.6857 -68.6857 -68.6857 -68.6853 -68.6853 -68.6853 -68.6853 -35.6436 -35.6436 -35.6424 -35.6424 -35.6411 -35.6411 -35.6400 -35.6400 -35.3633 -35.3633 -35.3623 -35.3623 -35.3602 -35.3602 -35.3591 -35.3591 -35.3483 -35.3483 -35.3472 -35.3472 -35.3461 -35.3461 -35.3456 -35.3456 -18.2809 -18.2809 -18.2790 -18.2790 -18.2247 -18.2247 -18.2242 -18.2242 -13.6018 -13.6018 -13.5997 -13.5997 -13.4920 -13.4920 -13.4889 -13.4889 -1.8639 -1.8639 -1.8018 -1.8018 -1.5212 -1.5212 -1.4747 -1.4747 -0.9798 -0.9798 -0.8822 -0.8822 -0.8536 -0.8536 -0.7664 -0.7664 -0.2625 -0.2625 -0.2231 -0.2231 -0.0430 -0.0430 -0.0067 -0.0067 0.6474 0.6474 0.6925 0.6925 0.7168 0.7168 0.7621 0.7621 1.7318 1.7318 1.8409 1.8409 1.8844 1.8844 2.0089 2.0089 2.6109 2.6109 2.6593 2.6593 2.7302 2.7302 2.7795 2.7795 12.3780 12.3780 12.5618 12.5618 13.2903 13.2903 13.6561 13.6561 14.2779 14.2779 14.4005 14.4005 14.8351 14.8351 15.0686 15.0686 15.6267 15.6267 15.7089 15.7089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3285-0.0000 ( 7538 PWs) bands (ev): -68.6857 -68.6857 -68.6857 -68.6857 -68.6853 -68.6853 -68.6853 -68.6853 -35.6438 -35.6438 -35.6421 -35.6421 -35.6415 -35.6415 -35.6398 -35.6398 -35.3639 -35.3639 -35.3621 -35.3621 -35.3601 -35.3601 -35.3584 -35.3584 -35.3483 -35.3483 -35.3480 -35.3480 -35.3458 -35.3458 -35.3455 -35.3455 -18.2505 -18.2505 -18.2504 -18.2504 -18.2490 -18.2490 -18.2489 -18.2489 -13.5582 -13.5582 -13.5582 -13.5582 -13.5390 -13.5390 -13.5390 -13.5390 -1.8716 -1.8716 -1.8694 -1.8694 -1.5579 -1.5579 -1.5545 -1.5545 -1.1814 -1.1814 -1.1811 -1.1811 -1.0058 -1.0058 -1.0041 -1.0041 -0.0103 -0.0103 0.0116 0.0116 0.0963 0.0963 0.1176 0.1176 0.7123 0.7123 0.7170 0.7170 0.7644 0.7644 0.7694 0.7694 1.9391 1.9391 1.9400 1.9400 2.1218 2.1218 2.1241 2.1241 2.5182 2.5182 2.5189 2.5189 2.7625 2.7625 2.7636 2.7636 12.9317 12.9317 12.9317 12.9317 13.6575 13.6575 13.6577 13.6577 13.9025 13.9025 13.9026 13.9026 15.0891 15.0891 15.0935 15.0935 15.6141 15.6141 15.6147 15.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3285 0.1011 ( 7530 PWs) bands (ev): -68.6857 -68.6857 -68.6857 -68.6857 -68.6853 -68.6853 -68.6853 -68.6853 -35.6435 -35.6435 -35.6428 -35.6428 -35.6408 -35.6408 -35.6401 -35.6401 -35.3635 -35.3635 -35.3625 -35.3625 -35.3598 -35.3598 -35.3589 -35.3589 -35.3479 -35.3479 -35.3476 -35.3476 -35.3460 -35.3460 -35.3459 -35.3459 -18.2502 -18.2502 -18.2501 -18.2501 -18.2493 -18.2493 -18.2492 -18.2492 -13.5581 -13.5581 -13.5581 -13.5581 -13.5391 -13.5391 -13.5391 -13.5391 -1.8627 -1.8627 -1.8616 -1.8616 -1.5618 -1.5618 -1.5601 -1.5601 -1.1493 -1.1493 -1.1490 -1.1490 -1.0584 -1.0584 -1.0571 -1.0571 0.0256 0.0256 0.0445 0.0445 0.0850 0.0850 0.1037 0.1037 0.7211 0.7211 0.7249 0.7249 0.7547 0.7547 0.7586 0.7586 1.9594 1.9594 1.9600 1.9600 2.0895 2.0895 2.0908 2.0908 2.5666 2.5666 2.5668 2.5668 2.7232 2.7232 2.7239 2.7239 12.9115 12.9115 12.9115 12.9115 13.7434 13.7434 13.7435 13.7435 13.9092 13.9092 13.9092 13.9092 14.8687 14.8687 14.8703 14.8703 15.7743 15.7743 15.7753 15.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6906 ev ! total energy = -837.63014589 Ry Harris-Foulkes estimate = -837.63014590 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -557.57559674 Ry hartree contribution = 309.32374405 Ry xc contribution = -142.64209537 Ry ewald contribution = -446.73619784 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file MgHOF.save init_run : 2.19s CPU 2.31s WALL ( 1 calls) electrons : 79.80s CPU 80.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.98s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.49s CPU 72.51s WALL ( 9 calls) sum_band : 7.94s CPU 8.01s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.06s WALL ( 10 calls) newd : 0.24s CPU 0.24s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 456 calls) cegterg : 70.29s CPU 71.13s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.32s WALL ( 216 calls) addusdens : 0.22s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 36.32s CPU 36.96s WALL ( 1052 calls) s_psi : 2.60s CPU 2.53s WALL ( 1052 calls) g_psi : 0.12s CPU 0.11s WALL ( 812 calls) cdiaghg : 21.80s CPU 22.12s WALL ( 1028 calls) cegterg:over : 3.73s CPU 3.75s WALL ( 812 calls) cegterg:upda : 3.25s CPU 3.31s WALL ( 812 calls) cegterg:last : 1.18s CPU 1.14s WALL ( 216 calls) cdiaghg:chol : 1.35s CPU 1.35s WALL ( 1028 calls) cdiaghg:inve : 1.00s CPU 1.01s WALL ( 1028 calls) cdiaghg:para : 1.77s CPU 1.84s WALL ( 2056 calls) Called by h_psi: h_psi:vloc : 30.87s CPU 31.49s WALL ( 1052 calls) h_psi:vnl : 5.22s CPU 5.23s WALL ( 1052 calls) add_vuspsi : 2.25s CPU 2.30s WALL ( 1052 calls) General routines calbec : 4.06s CPU 3.97s WALL ( 1268 calls) fft : 0.11s CPU 0.11s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 33.63s CPU 34.43s WALL ( 328164 calls) interpolate : 0.06s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 11.66s CPU 11.90s WALL ( 328534 calls) PWSCF : 1m26.30s CPU 1m29.49s WALL This run was terminated on: 18:25:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=