Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:12:56 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 33 9 6523 1721 257 Max 81 34 10 6530 1764 264 Sum 5783 2403 673 469839 125539 18693 bravais-lattice index = 14 lattice parameter (alat) = 10.8111 a.u. unit-cell volume = 1694.8004 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 646.0000 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)= 10.811122 celldm(2)= 0.963643 celldm(3)= 1.686404 celldm(4)= 0.564648 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 0.963643 0.000000 ) a(3) = ( 0.000000 0.952225 1.391843 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.037729 -0.709959 ) b(3) = ( 0.000000 0.000000 0.718472 ) PseudoPot. # 1 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) V 13.00 50.94150 V( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4761126 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6959213 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4761126 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6959213 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2394907), wk = 0.0333333 k( 3) = ( 0.0000000 0.2075458 -0.1419919), wk = 0.0333333 k( 4) = ( 0.0000000 0.2075458 0.0974988), wk = 0.0333333 k( 5) = ( 0.0000000 0.2075458 -0.3814825), wk = 0.0333333 k( 6) = ( 0.0000000 0.4150916 -0.2839837), wk = 0.0333333 k( 7) = ( 0.0000000 0.4150916 -0.0444930), wk = 0.0333333 k( 8) = ( 0.0000000 0.4150916 -0.5234744), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2394907), wk = 0.0666667 k( 11) = ( 0.2500000 0.2075458 -0.1419919), wk = 0.0666667 k( 12) = ( 0.2500000 0.2075458 0.0974988), wk = 0.0666667 k( 13) = ( 0.2500000 0.2075458 -0.3814825), wk = 0.0666667 k( 14) = ( 0.2500000 0.4150916 -0.2839837), wk = 0.0666667 k( 15) = ( 0.2500000 0.4150916 -0.0444930), wk = 0.0666667 k( 16) = ( 0.2500000 0.4150916 -0.5234744), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2394907), wk = 0.0333333 k( 19) = ( -0.5000000 0.2075458 -0.1419919), wk = 0.0333333 k( 20) = ( -0.5000000 0.2075458 0.0974988), wk = 0.0333333 k( 21) = ( -0.5000000 0.2075458 -0.3814825), wk = 0.0333333 k( 22) = ( -0.5000000 0.4150916 -0.2839837), wk = 0.0333333 k( 23) = ( -0.5000000 0.4150916 -0.0444930), wk = 0.0333333 k( 24) = ( -0.5000000 0.4150916 -0.5234744), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 469839 G-vectors FFT dimensions: ( 90, 90, 150) Smooth grid: 125539 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 452, 196) NL pseudopotentials 1.10 Mb ( 226, 320) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6524) G-vector shells 0.05 Mb ( 6331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.41 Mb ( 452, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.91 Mb ( 320, 2, 196) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 163.96043, renormalised to 164.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 94.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 42.3 secs total energy = -1460.48699212 Ry Harris-Foulkes estimate = -1462.13383239 Ry estimated scf accuracy < 2.26226975 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.5 total cpu time spent up to now is 76.6 secs total energy = -1460.50389032 Ry Harris-Foulkes estimate = -1462.45424111 Ry estimated scf accuracy < 4.60872391 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.0 total cpu time spent up to now is 106.9 secs total energy = -1461.35364642 Ry Harris-Foulkes estimate = -1461.68895083 Ry estimated scf accuracy < 1.07991700 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 2.9 total cpu time spent up to now is 132.1 secs total energy = -1461.51827094 Ry Harris-Foulkes estimate = -1461.55236964 Ry estimated scf accuracy < 0.21275330 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.2 total cpu time spent up to now is 156.6 secs total energy = -1461.53838703 Ry Harris-Foulkes estimate = -1461.55357100 Ry estimated scf accuracy < 0.12932577 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-05, avg # of iterations = 1.4 total cpu time spent up to now is 180.1 secs total energy = -1461.53596292 Ry Harris-Foulkes estimate = -1461.55328503 Ry estimated scf accuracy < 0.19911308 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-05, avg # of iterations = 1.0 total cpu time spent up to now is 202.6 secs total energy = -1461.54247618 Ry Harris-Foulkes estimate = -1461.54377775 Ry estimated scf accuracy < 0.01443975 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-06, avg # of iterations = 3.8 total cpu time spent up to now is 230.6 secs total energy = -1461.54267282 Ry Harris-Foulkes estimate = -1461.54355475 Ry estimated scf accuracy < 0.00976333 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 1.4 total cpu time spent up to now is 253.9 secs total energy = -1461.54296242 Ry Harris-Foulkes estimate = -1461.54308847 Ry estimated scf accuracy < 0.00114658 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 3.2 total cpu time spent up to now is 281.0 secs total energy = -1461.54296592 Ry Harris-Foulkes estimate = -1461.54309738 Ry estimated scf accuracy < 0.00188917 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 303.5 secs total energy = -1461.54302200 Ry Harris-Foulkes estimate = -1461.54304063 Ry estimated scf accuracy < 0.00021126 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.3 total cpu time spent up to now is 328.0 secs total energy = -1461.54303061 Ry Harris-Foulkes estimate = -1461.54303478 Ry estimated scf accuracy < 0.00003924 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.1 total cpu time spent up to now is 353.0 secs total energy = -1461.54303343 Ry Harris-Foulkes estimate = -1461.54303467 Ry estimated scf accuracy < 0.00001686 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.3 total cpu time spent up to now is 375.9 secs total energy = -1461.54303404 Ry Harris-Foulkes estimate = -1461.54303424 Ry estimated scf accuracy < 0.00000080 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-10, avg # of iterations = 3.3 total cpu time spent up to now is 407.5 secs total energy = -1461.54303421 Ry Harris-Foulkes estimate = -1461.54303421 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 1.9 total cpu time spent up to now is 431.4 secs total energy = -1461.54303421 Ry Harris-Foulkes estimate = -1461.54303422 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.5 total cpu time spent up to now is 459.5 secs total energy = -1461.54303421 Ry Harris-Foulkes estimate = -1461.54303422 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 484.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15717 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1643 -46.1643 -46.1639 -46.1639 -46.1636 -46.1636 -46.1633 -46.1633 -45.7163 -45.7163 -45.7163 -45.7163 -32.8539 -32.8539 -32.8537 -32.8537 -32.0889 -32.0889 -32.0887 -32.0887 -31.9871 -31.9871 -31.9870 -31.9870 -18.9587 -18.9587 -18.9446 -18.9446 -18.6742 -18.6742 -18.6424 -18.6424 -18.6299 -18.6299 -18.5497 -18.5497 -18.3793 -18.3793 -18.3535 -18.3535 -18.3374 -18.3374 -18.2942 -18.2942 -18.2334 -18.2334 -18.1805 -18.1805 -18.1589 -18.1589 -18.1268 -18.1268 -18.0940 -18.0940 -18.0765 -18.0765 -18.0186 -18.0186 -17.9777 -17.9777 -17.9517 -17.9517 -17.8972 -17.8972 -17.8692 -17.8692 -17.8603 -17.8603 -17.8543 -17.8543 -17.8450 -17.8450 -17.5679 -17.5679 -17.5451 -17.5451 -17.4432 -17.4432 -17.4255 -17.4255 -17.3921 -17.3921 -17.3777 -17.3777 -1.5554 -1.5554 -1.5180 -1.5180 -1.3575 -1.3575 -1.2324 -1.2324 -1.1918 -1.1918 -1.0938 -1.0938 -1.0204 -1.0204 -0.9590 -0.9590 -0.7480 -0.7480 -0.7075 -0.7075 -0.6785 -0.6785 -0.6469 -0.6469 -0.6345 -0.6345 -0.6244 -0.6244 -0.5327 -0.5327 -0.3537 -0.3537 -0.3473 -0.3473 -0.2215 -0.2215 0.0695 0.0695 0.1624 0.1624 0.3080 0.3080 0.4647 0.4647 0.5610 0.5610 0.6402 0.6402 0.7702 0.7702 0.9180 0.9180 0.9378 0.9378 0.9618 0.9618 0.9784 0.9784 1.0067 1.0067 1.0255 1.0255 1.0598 1.0598 1.0846 1.0846 1.0887 1.0887 1.1120 1.1120 1.1402 1.1402 7.5667 7.5667 7.6042 7.6042 7.6290 7.6290 7.6492 7.6492 7.6797 7.6797 7.7237 7.7237 8.1594 8.1594 9.7355 9.7355 10.1352 10.1352 10.2118 10.2118 10.4536 10.4536 10.8636 10.8636 11.9677 11.9677 12.5473 12.5473 12.8961 12.8961 12.9563 12.9563 13.3385 13.3385 14.0810 14.0810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.8127 0.8127 0.4109 0.4109 0.1371 0.1371 0.0166 0.0166 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2395 ( 15720 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1642 -46.1642 -46.1640 -46.1640 -46.1635 -46.1635 -46.1633 -46.1633 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8537 -32.8537 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0.7146 0.7146 0.9656 0.9656 0.9719 0.9719 0.9986 0.9986 1.0050 1.0050 1.0544 1.0544 1.0672 1.0672 1.0759 1.0759 1.1006 1.1006 1.1257 1.1257 1.1394 1.1394 7.5918 7.5918 7.6137 7.6137 7.6319 7.6319 7.6538 7.6538 7.6697 7.6697 7.6994 7.6994 8.5557 8.5557 9.4193 9.4193 10.1528 10.1528 10.1902 10.1902 10.3767 10.3767 10.3912 10.3912 12.7070 12.7070 12.7859 12.7859 12.9377 12.9377 13.1332 13.1332 13.2384 13.2384 13.6863 13.6865 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 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0.4144 0.4144 0.5467 0.5467 0.5647 0.5647 0.7031 0.7031 0.7735 0.7735 0.8509 0.8509 0.8774 0.8774 0.9393 0.9393 0.9827 0.9827 0.9977 0.9977 1.0319 1.0319 1.0937 1.0937 1.1119 1.1119 1.1679 1.1679 1.2046 1.2046 7.5905 7.5905 7.6127 7.6127 7.6288 7.6288 7.6533 7.6533 7.6641 7.6641 7.7083 7.7083 8.6040 8.6040 9.7207 9.7207 10.1146 10.1146 10.1634 10.1634 10.3981 10.3981 10.8318 10.8318 11.9089 11.9089 12.4052 12.4052 12.5268 12.5268 13.1960 13.1960 13.5509 13.5509 13.7373 13.7373 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 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-0.2896 0.1797 0.1797 0.2271 0.2271 0.3511 0.3511 0.4817 0.4817 0.5186 0.5186 0.6180 0.6180 0.7497 0.7497 0.7534 0.7534 0.8541 0.8541 0.9021 0.9021 0.9546 0.9546 0.9752 0.9752 1.0119 1.0119 1.0388 1.0388 1.0572 1.0572 1.0865 1.0865 1.1727 1.1727 1.2090 1.2090 7.5865 7.5865 7.6039 7.6039 7.6287 7.6287 7.6516 7.6516 7.6696 7.6696 7.7096 7.7096 8.5431 8.5431 9.8856 9.8856 10.0930 10.0930 10.1824 10.1824 10.4053 10.4053 10.6950 10.6950 11.9085 11.9085 12.3343 12.3343 12.6821 12.6821 13.1878 13.1878 13.5636 13.5636 13.6694 13.6694 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 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15687 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1639 -46.1639 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9872 -31.9872 -31.9871 -31.9871 -19.0404 -19.0404 -19.0023 -19.0023 -18.6497 -18.6497 -18.5839 -18.5839 -18.5579 -18.5579 -18.5302 -18.5302 -18.4514 -18.4514 -18.3921 -18.3921 -18.3591 -18.3591 -18.3384 -18.3384 -18.2180 -18.2180 -18.1646 -18.1646 -18.1429 -18.1429 -18.1110 -18.1110 -18.0316 -18.0316 -18.0104 -18.0104 -17.9868 -17.9868 -17.9564 -17.9564 -17.9277 -17.9277 -17.8920 -17.8920 -17.8399 -17.8399 -17.8207 -17.8207 -17.7773 -17.7773 -17.7606 -17.7606 -17.6328 -17.6328 -17.6186 -17.6186 -17.4982 -17.4982 -17.4845 -17.4845 -17.4495 -17.4495 -17.4371 -17.4371 -1.4893 -1.4893 -1.4586 -1.4586 -1.1920 -1.1920 -1.1602 -1.1602 -1.1191 -1.1191 -1.0383 -1.0383 -0.9964 -0.9964 -0.9054 -0.9054 -0.8258 -0.8258 -0.8159 -0.8159 -0.7583 -0.7583 -0.6668 -0.6668 -0.6565 -0.6565 -0.6087 -0.6087 -0.5277 -0.5277 -0.3352 -0.3352 -0.2630 -0.2630 -0.1738 -0.1738 0.1078 0.1078 0.1855 0.1855 0.2803 0.2803 0.3067 0.3067 0.4185 0.4185 0.6196 0.6196 0.6801 0.6801 0.7627 0.7627 0.8193 0.8193 0.8340 0.8340 0.9166 0.9166 0.9647 0.9647 0.9807 0.9807 1.0250 1.0250 1.1153 1.1153 1.1300 1.1300 1.2232 1.2232 1.2494 1.2494 7.5911 7.5911 7.6098 7.6098 7.6267 7.6267 7.6437 7.6437 7.6745 7.6745 7.6857 7.6857 9.6182 9.6182 9.8496 9.8496 10.1393 10.1393 10.1570 10.1570 10.3582 10.3582 10.6545 10.6545 11.1077 11.1077 11.3683 11.3683 13.2598 13.2598 13.4983 13.4983 13.7744 13.7747 13.8381 13.8381 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 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0.0000 0.0000 0.0000 k = 0.0000 0.4151-0.0445 ( 15666 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1640 -46.1640 -46.1638 -46.1638 -46.1637 -46.1637 -46.1635 -46.1635 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8537 -32.8537 -32.0888 -32.0888 -32.0888 -32.0888 -31.9871 -31.9871 -31.9871 -31.9871 -18.9811 -18.9811 -18.9669 -18.9669 -18.6684 -18.6684 -18.6575 -18.6575 -18.5809 -18.5809 -18.5460 -18.5460 -18.4450 -18.4450 -18.4104 -18.4104 -18.3361 -18.3361 -18.3198 -18.3198 -18.2066 -18.2066 -18.1839 -18.1839 -18.1210 -18.1210 -18.1111 -18.1111 -18.0536 -18.0536 -18.0312 -18.0312 -17.9974 -17.9974 -17.9740 -17.9740 -17.9339 -17.9339 -17.9063 -17.9063 -17.8262 -17.8262 -17.8181 -17.8181 -17.7999 -17.7999 -17.7770 -17.7770 -17.6059 -17.6059 -17.5947 -17.5947 -17.4796 -17.4796 -17.4723 -17.4723 -17.4323 -17.4323 -17.4260 -17.4260 -1.4971 -1.4971 -1.4695 -1.4695 -1.1868 -1.1868 -1.1740 -1.1740 -1.1264 -1.1264 -1.1091 -1.1091 -1.0589 -1.0589 -0.9761 -0.9761 -0.9027 -0.9027 -0.8671 -0.8671 -0.7399 -0.7399 -0.6969 -0.6969 -0.5141 -0.5141 -0.5045 -0.5045 -0.4562 -0.4562 -0.3676 -0.3676 -0.2761 -0.2761 -0.2379 -0.2379 0.3247 0.3247 0.3555 0.3555 0.3953 0.3953 0.4080 0.4080 0.4338 0.4338 0.4967 0.4967 0.6441 0.6441 0.6713 0.6713 0.7111 0.7111 0.7837 0.7837 0.9281 0.9281 0.9450 0.9450 0.9992 0.9992 1.0409 1.0409 1.0971 1.0971 1.1051 1.1051 1.2260 1.2260 1.2387 1.2387 7.6078 7.6078 7.6179 7.6179 7.6268 7.6268 7.6448 7.6448 7.6675 7.6675 7.6909 7.6909 9.2477 9.2477 9.9374 9.9374 10.0404 10.0404 10.1520 10.1520 10.3686 10.3686 10.7284 10.7284 11.5726 11.5726 12.1097 12.1097 12.3302 12.3302 13.0999 13.0999 13.4156 13.4156 13.8528 13.8528 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4151-0.5235 ( 15657 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1640 -46.1640 -46.1638 -46.1638 -46.1637 -46.1637 -46.1635 -46.1635 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8537 -32.8537 -32.0888 -32.0888 -32.0887 -32.0887 -31.9871 -31.9871 -31.9871 -31.9871 -19.0190 -19.0190 -18.9891 -18.9891 -18.6519 -18.6519 -18.5913 -18.5913 -18.5745 -18.5745 -18.5607 -18.5607 -18.4359 -18.4359 -18.4191 -18.4191 -18.3438 -18.3438 -18.3209 -18.3209 -18.2096 -18.2096 -18.1821 -18.1821 -18.1339 -18.1339 -18.1080 -18.1080 -18.0467 -18.0467 -18.0111 -18.0111 -17.9913 -17.9913 -17.9681 -17.9681 -17.9232 -17.9232 -17.8941 -17.8941 -17.8427 -17.8427 -17.8090 -17.8090 -17.7900 -17.7900 -17.7806 -17.7806 -17.6133 -17.6133 -17.6084 -17.6084 -17.4885 -17.4885 -17.4806 -17.4806 -17.4421 -17.4421 -17.4351 -17.4351 -1.4647 -1.4647 -1.4568 -1.4568 -1.2269 -1.2269 -1.2029 -1.2029 -1.1497 -1.1497 -1.0912 -1.0912 -1.0025 -1.0025 -0.9497 -0.9497 -0.8094 -0.8094 -0.7905 -0.7905 -0.7230 -0.7230 -0.7125 -0.7125 -0.6029 -0.6029 -0.5582 -0.5582 -0.4489 -0.4489 -0.3397 -0.3397 -0.2853 -0.2853 -0.2314 -0.2314 0.1306 0.1306 0.2686 0.2686 0.3009 0.3009 0.3490 0.3490 0.4119 0.4119 0.6333 0.6333 0.6466 0.6466 0.7392 0.7392 0.7749 0.7749 0.8413 0.8413 0.9198 0.9198 0.9709 0.9709 0.9911 0.9911 1.0290 1.0290 1.0941 1.0941 1.1041 1.1041 1.2213 1.2213 1.2542 1.2542 7.5926 7.5926 7.6138 7.6138 7.6262 7.6262 7.6517 7.6517 7.6649 7.6649 7.6886 7.6886 9.4703 9.4703 9.9127 9.9127 10.1300 10.1300 10.1867 10.1867 10.2976 10.2976 10.7463 10.7463 10.9416 10.9416 11.8308 11.8308 13.1001 13.1001 13.2789 13.2789 13.5263 13.5263 13.8456 13.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9101 0.9101 0.6807 0.6807 0.4616 0.4616 0.1164 0.1164 0.0477 0.0477 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 15722 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1642 -46.1642 -46.1638 -46.1638 -46.1637 -46.1637 -46.1634 -46.1634 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8537 -32.8537 -32.0889 -32.0889 -32.0887 -32.0887 -31.9871 -31.9871 -31.9870 -31.9870 -18.9781 -18.9781 -18.9725 -18.9725 -18.6653 -18.6653 -18.6321 -18.6321 -18.6221 -18.6221 -18.5940 -18.5940 -18.3968 -18.3968 -18.3560 -18.3560 -18.3066 -18.3066 -18.2996 -18.2996 -18.2190 -18.2190 -18.1657 -18.1657 -18.1386 -18.1386 -18.1072 -18.1072 -18.0876 -18.0876 -18.0512 -18.0512 -18.0073 -18.0073 -17.9658 -17.9658 -17.9416 -17.9416 -17.9197 -17.9197 -17.8757 -17.8757 -17.8630 -17.8630 -17.8092 -17.8092 -17.8032 -17.8032 -17.5825 -17.5825 -17.5656 -17.5656 -17.4586 -17.4586 -17.4446 -17.4446 -17.4226 -17.4226 -17.4103 -17.4103 -1.5194 -1.5194 -1.4834 -1.4834 -1.2999 -1.2999 -1.1898 -1.1898 -1.1766 -1.1766 -1.0850 -1.0850 -0.9521 -0.9521 -0.9049 -0.9049 -0.8883 -0.8883 -0.8373 -0.8373 -0.7833 -0.7833 -0.7731 -0.7731 -0.5587 -0.5587 -0.5016 -0.5016 -0.4392 -0.4392 -0.3759 -0.3759 -0.3222 -0.3222 -0.2259 -0.2259 0.2030 0.2030 0.2504 0.2504 0.3823 0.3823 0.5081 0.5081 0.5618 0.5618 0.5734 0.5734 0.7068 0.7068 0.7111 0.7111 0.7399 0.7399 0.8407 0.8407 0.9579 0.9579 0.9650 0.9650 1.0158 1.0158 1.0650 1.0650 1.0846 1.0846 1.1022 1.1022 1.1857 1.1857 1.1908 1.1908 7.5899 7.5899 7.6201 7.6201 7.6332 7.6332 7.6577 7.6577 7.6764 7.6764 7.7103 7.7103 8.5990 8.5990 9.8921 9.8921 10.0629 10.0629 10.1339 10.1339 10.4139 10.4139 11.1492 11.1492 11.3663 11.3663 12.1245 12.1245 12.7051 12.7051 13.1196 13.1196 13.7499 13.7499 13.7586 13.7586 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2395 ( 15701 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1641 -46.1641 -46.1639 -46.1639 -46.1636 -46.1636 -46.1634 -46.1634 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8537 -32.8537 -32.0888 -32.0888 -32.0888 -32.0888 -31.9871 -31.9871 -31.9870 -31.9870 -19.0176 -19.0176 -19.0116 -19.0116 -18.6517 -18.6517 -18.6222 -18.6222 -18.5827 -18.5827 -18.5639 -18.5639 -18.3829 -18.3829 -18.3626 -18.3626 -18.3254 -18.3254 -18.2724 -18.2724 -18.2341 -18.2341 -18.2015 -18.2015 -18.1195 -18.1195 -18.1103 -18.1103 -18.0724 -18.0724 -18.0381 -18.0381 -17.9934 -17.9934 -17.9559 -17.9559 -17.9339 -17.9339 -17.9028 -17.9028 -17.8625 -17.8625 -17.8495 -17.8495 -17.8233 -17.8233 -17.8028 -17.8028 -17.6013 -17.6013 -17.5906 -17.5906 -17.4718 -17.4718 -17.4642 -17.4642 -17.4247 -17.4247 -17.4180 -17.4180 -1.4721 -1.4721 -1.4141 -1.4141 -1.2887 -1.2887 -1.1840 -1.1840 -1.1188 -1.1188 -1.0650 -1.0650 -0.9847 -0.9847 -0.9682 -0.9682 -0.9149 -0.9149 -0.8369 -0.8369 -0.7826 -0.7826 -0.7107 -0.7107 -0.6397 -0.6397 -0.5214 -0.5214 -0.4805 -0.4805 -0.3636 -0.3636 -0.3296 -0.3296 -0.2608 -0.2608 0.1262 0.1262 0.3155 0.3155 0.4234 0.4234 0.4831 0.4831 0.5573 0.5573 0.5913 0.5913 0.6519 0.6519 0.6880 0.6880 0.7535 0.7535 0.8310 0.8310 0.9778 0.9778 0.9925 0.9925 1.0202 1.0202 1.0467 1.0467 1.1015 1.1015 1.1127 1.1127 1.1770 1.1770 1.1930 1.1930 7.5969 7.5969 7.6224 7.6224 7.6339 7.6339 7.6508 7.6508 7.6751 7.6751 7.6979 7.6979 8.9651 8.9651 9.7136 9.7136 10.0795 10.0795 10.1491 10.1491 10.3673 10.3673 10.4944 10.4944 11.5572 11.5572 12.0868 12.0868 13.1593 13.1593 13.3528 13.3528 13.7096 13.7096 13.8636 13.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8811 0.8811 0.5320 0.5320 0.3274 0.3274 0.1232 0.1232 0.0231 0.0231 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2075-0.1420 ( 15699 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1641 -46.1641 -46.1638 -46.1638 -46.1637 -46.1637 -46.1634 -46.1634 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9871 -31.9871 -31.9871 -31.9871 -19.0056 -19.0056 -18.9880 -18.9880 -18.6708 -18.6708 -18.6172 -18.6172 -18.5855 -18.5855 -18.5485 -18.5485 -18.4089 -18.4089 -18.3672 -18.3672 -18.3340 -18.3340 -18.2793 -18.2793 -18.2272 -18.2272 -18.1737 -18.1737 -18.1312 -18.1312 -18.1120 -18.1120 -18.0940 -18.0940 -18.0433 -18.0433 -18.0048 -18.0048 -17.9762 -17.9762 -17.9273 -17.9273 -17.8958 -17.8958 -17.8783 -17.8783 -17.8557 -17.8557 -17.8383 -17.8383 -17.7639 -17.7639 -17.5991 -17.5991 -17.5798 -17.5798 -17.4733 -17.4733 -17.4570 -17.4570 -17.4264 -17.4264 -17.4005 -17.4005 -1.4941 -1.4941 -1.4613 -1.4613 -1.2700 -1.2700 -1.1669 -1.1669 -1.1381 -1.1381 -1.0749 -1.0749 -1.0083 -1.0083 -0.9335 -0.9335 -0.9175 -0.9175 -0.8385 -0.8385 -0.8042 -0.8042 -0.7468 -0.7468 -0.5348 -0.5348 -0.4927 -0.4927 -0.4379 -0.4379 -0.3466 -0.3466 -0.2907 -0.2907 -0.2398 -0.2398 0.2019 0.2019 0.2741 0.2741 0.3857 0.3857 0.4889 0.4889 0.5549 0.5549 0.6187 0.6187 0.6761 0.6761 0.6956 0.6956 0.7139 0.7139 0.8128 0.8128 0.8463 0.8463 0.8711 0.8711 1.0173 1.0173 1.0453 1.0453 1.0945 1.0945 1.1118 1.1118 1.2177 1.2177 1.2234 1.2234 7.5951 7.5951 7.6243 7.6243 7.6337 7.6337 7.6492 7.6492 7.6729 7.6729 7.7090 7.7090 8.9700 8.9700 9.8908 9.8908 10.0843 10.0843 10.1104 10.1104 10.3864 10.3864 10.9901 10.9901 11.5942 11.5942 12.2243 12.2243 12.4228 12.4228 12.8217 12.8217 13.1988 13.1988 13.8145 13.8145 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 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1.0000 0.8941 0.8941 0.4967 0.4967 0.3316 0.3316 0.1370 0.1370 0.0270 0.0270 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2075 0.0975 ( 15689 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1641 -46.1641 -46.1638 -46.1638 -46.1637 -46.1637 -46.1634 -46.1634 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8537 -32.8537 -32.0889 -32.0889 -32.0887 -32.0887 -31.9871 -31.9871 -31.9871 -31.9871 -18.9913 -18.9913 -18.9849 -18.9849 -18.6558 -18.6558 -18.6205 -18.6205 -18.6041 -18.6041 -18.5655 -18.5655 -18.4174 -18.4174 -18.3521 -18.3521 -18.3206 -18.3206 -18.3027 -18.3027 -18.2335 -18.2335 -18.1754 -18.1754 -18.1361 -18.1361 -18.1140 -18.1140 -18.0719 -18.0719 -18.0400 -18.0400 -17.9954 -17.9954 -17.9569 -17.9569 -17.9405 -17.9405 -17.9224 -17.9224 -17.8780 -17.8780 -17.8643 -17.8643 -17.8526 -17.8526 -17.7512 -17.7512 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8690 0.8690 0.5062 0.5062 0.3902 0.3902 0.0703 0.0703 0.0493 0.0493 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2075-0.3815 ( 15695 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1640 -46.1640 -46.1639 -46.1639 -46.1636 -46.1636 -46.1635 -46.1635 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9871 -31.9871 -31.9871 -31.9871 -19.0355 -19.0355 -19.0205 -19.0205 -18.6411 -18.6411 -18.5996 -18.5996 -18.5785 -18.5785 -18.5322 -18.5322 -18.4092 -18.4092 -18.3655 -18.3655 -18.3151 -18.3151 -18.2751 -18.2751 -18.2554 -18.2554 -18.1989 -18.1989 -18.1314 -18.1314 -18.1016 -18.1016 -18.0750 -18.0750 -18.0324 -18.0324 -17.9807 -17.9807 -17.9683 -17.9683 -17.9424 -17.9424 -17.8892 -17.8892 -17.8541 -17.8541 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7284 0.7284 0.5043 0.5043 0.3225 0.3225 0.1892 0.1892 0.0246 0.0246 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4151-0.2840 ( 15675 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1638 -46.1638 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9872 -31.9872 -31.9871 -31.9871 -19.0401 -19.0401 -19.0163 -19.0163 -18.6447 -18.6447 -18.5921 -18.5921 -18.5411 -18.5411 -18.4815 -18.4815 -18.4313 -18.4313 -18.4023 -18.4023 -18.3472 -18.3472 -18.2974 -18.2974 -18.2396 -18.2396 -18.1770 -18.1770 -18.1434 -18.1434 -18.1075 -18.1075 -18.0742 -18.0742 -18.0411 -18.0411 -17.9894 -17.9894 -17.9726 -17.9726 -17.9223 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13.1574 13.3638 13.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8364 0.8364 0.5044 0.5044 0.3781 0.3781 0.1657 0.1657 0.0205 0.0205 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4151-0.0445 ( 15682 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1640 -46.1640 -46.1638 -46.1638 -46.1637 -46.1637 -46.1635 -46.1635 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0889 -32.0889 -32.0888 -32.0888 -31.9872 -31.9872 -31.9871 -31.9871 -18.9900 -18.9900 -18.9810 -18.9810 -18.6660 -18.6660 -18.6435 -18.6435 -18.5518 -18.5518 -18.4935 -18.4935 -18.4534 -18.4534 -18.4066 -18.4066 -18.3333 -18.3333 -18.3020 -18.3020 -18.2185 -18.2185 -18.1718 -18.1718 -18.1345 -18.1345 -18.1112 -18.1112 -18.0760 -18.0760 -18.0578 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12.0737 12.4362 12.4362 12.6227 12.6227 12.8796 12.8796 13.2820 13.2820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8683 0.8683 0.7015 0.7015 0.3537 0.3537 0.2007 0.2007 0.0097 0.0097 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4151-0.5235 ( 15678 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1638 -46.1638 -46.1637 -46.1637 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0889 -32.0889 -32.0888 -32.0888 -31.9872 -31.9872 -31.9871 -31.9871 -19.0221 -19.0221 -19.0026 -19.0026 -18.6456 -18.6456 -18.6075 -18.6075 -18.5440 -18.5440 -18.5119 -18.5119 -18.4414 -18.4414 -18.3720 -18.3720 -18.3555 -18.3555 -18.3008 -18.3008 -18.2213 -18.2213 -18.2032 -18.2032 -18.1344 -18.1344 -18.1072 -18.1072 -18.0739 -18.0739 -18.0400 -18.0400 -17.9879 -17.9879 -17.9664 -17.9664 -17.9259 -17.9259 -17.9033 -17.9033 -17.8773 -17.8773 -17.8438 -17.8438 -17.8328 -17.8328 -17.7923 -17.7923 -17.5930 -17.5930 -17.5827 -17.5827 -17.4733 -17.4733 -17.4617 -17.4617 -17.4299 -17.4299 -17.4092 -17.4092 -1.5096 -1.5096 -1.4534 -1.4534 -1.2887 -1.2887 -1.1510 -1.1510 -1.1411 -1.1411 -1.0755 -1.0755 -0.9828 -0.9828 -0.9559 -0.9559 -0.8968 -0.8968 -0.8071 -0.8071 -0.6959 -0.6959 -0.6585 -0.6585 -0.5433 -0.5433 -0.4835 -0.4835 -0.4010 -0.4010 -0.3486 -0.3486 -0.2883 -0.2883 -0.2517 -0.2517 0.2131 0.2131 0.3079 0.3079 0.3651 0.3651 0.3938 0.3938 0.4565 0.4565 0.5822 0.5822 0.6331 0.6331 0.6701 0.6701 0.6887 0.6887 0.7356 0.7356 0.7992 0.7992 0.8379 0.8379 1.0052 1.0052 1.0465 1.0465 1.0977 1.0977 1.1286 1.1286 1.2493 1.2493 1.2703 1.2703 7.6011 7.6011 7.6236 7.6236 7.6288 7.6288 7.6480 7.6480 7.6743 7.6743 7.6965 7.6965 9.6899 9.6899 9.8647 9.8647 10.1096 10.1096 10.2658 10.2658 10.3335 10.3335 11.0030 11.0030 11.2272 11.2272 11.9505 11.9505 12.2964 12.2964 12.8699 12.8699 13.0335 13.0335 13.3635 13.3635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8445 0.8445 0.5107 0.5107 0.4158 0.4158 0.1473 0.1473 0.0245 0.0245 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 15692 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1639 -46.1639 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9871 -31.9871 -31.9871 -31.9871 -18.9959 -18.9959 -18.9959 -18.9959 -18.6387 -18.6387 -18.6387 -18.6387 -18.6270 -18.6270 -18.6270 -18.6270 -18.3987 -18.3987 -18.3987 -18.3987 -18.2484 -18.2484 -18.2484 -18.2484 -18.2153 -18.2153 -18.2153 -18.2153 -18.1083 -18.1083 -18.1083 -18.1083 -18.0512 -18.0512 -18.0512 -18.0512 -17.9879 -17.9879 -17.9879 -17.9879 -17.9261 -17.9261 -17.9261 -17.9261 -17.8209 -17.8209 -17.8209 -17.8209 -17.7881 -17.7881 -17.7881 -17.7881 -17.6076 -17.6076 -17.6076 -17.6076 -17.4743 -17.4743 -17.4743 -17.4743 -17.4433 -17.4433 -17.4433 -17.4433 -1.4609 -1.4609 -1.4609 -1.4609 -1.2492 -1.2492 -1.2492 -1.2492 -1.0979 -1.0979 -1.0979 -1.0979 -0.9775 -0.9775 -0.9775 -0.9775 -0.8981 -0.8981 -0.8981 -0.8981 -0.6759 -0.6759 -0.6759 -0.6759 -0.5156 -0.5156 -0.5156 -0.5156 -0.3946 -0.3946 -0.3946 -0.3946 -0.2694 -0.2694 -0.2694 -0.2694 0.3172 0.3172 0.3172 0.3172 0.3984 0.3984 0.3984 0.3984 0.5089 0.5089 0.5089 0.5089 0.6047 0.6047 0.6047 0.6047 0.6958 0.6958 0.6958 0.6958 0.9502 0.9502 0.9502 0.9502 1.0422 1.0422 1.0422 1.0422 1.1025 1.1025 1.1025 1.1025 1.2181 1.2181 1.2181 1.2181 7.6258 7.6258 7.6258 7.6258 7.6433 7.6433 7.6433 7.6433 7.6868 7.6868 7.6868 7.6868 9.5979 9.5979 9.5979 9.5979 10.1384 10.1384 10.1384 10.1384 10.3546 10.3546 10.3546 10.3546 11.7917 11.7917 11.7917 11.7917 12.7763 12.7763 12.7763 12.7763 13.6806 13.6806 13.6806 13.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4703 0.4703 0.4703 0.4703 0.1963 0.1963 0.1963 0.1963 0.0099 0.0099 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2395 ( 15708 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1639 -46.1639 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9871 -31.9871 -31.9871 -31.9871 -19.0315 -19.0315 -19.0303 -19.0303 -18.6447 -18.6447 -18.6397 -18.6397 -18.5839 -18.5839 -18.5804 -18.5804 -18.3952 -18.3952 -18.3892 -18.3892 -18.2951 -18.2951 -18.2740 -18.2740 -18.2097 -18.2097 -18.1820 -18.1820 -18.1235 -18.1235 -18.1147 -18.1147 -18.0154 -18.0154 -17.9907 -17.9907 -17.9733 -17.9733 -17.9641 -17.9641 -17.9351 -17.9351 -17.9175 -17.9175 -17.8530 -17.8530 -17.8485 -17.8485 -17.7699 -17.7699 -17.7592 -17.7592 -17.6274 -17.6274 -17.6269 -17.6269 -17.4971 -17.4971 -17.4842 -17.4842 -17.4599 -17.4599 -17.4500 -17.4500 -1.4621 -1.4621 -1.4556 -1.4556 -1.2267 -1.2267 -1.2123 -1.2123 -1.0762 -1.0762 -1.0724 -1.0724 -0.9272 -0.9272 -0.9234 -0.9234 -0.8058 -0.8058 -0.8057 -0.8057 -0.6585 -0.6585 -0.6575 -0.6575 -0.6493 -0.6493 -0.6492 -0.6492 -0.4559 -0.4559 -0.4530 -0.4530 -0.2717 -0.2717 -0.2701 -0.2701 0.1278 0.1278 0.1321 0.1321 0.3607 0.3607 0.3647 0.3647 0.5406 0.5406 0.5444 0.5444 0.6836 0.6836 0.6868 0.6868 0.7748 0.7748 0.7837 0.7837 0.9687 0.9687 0.9704 0.9704 1.0191 1.0191 1.0249 1.0249 1.1059 1.1059 1.1128 1.1128 1.2054 1.2054 1.2132 1.2132 7.6060 7.6060 7.6091 7.6091 7.6364 7.6364 7.6428 7.6428 7.6957 7.6957 7.6987 7.6987 9.7943 9.7943 9.7948 9.7948 10.2008 10.2008 10.2013 10.2013 10.3734 10.3734 10.3746 10.3746 11.0388 11.0388 11.0392 11.0392 13.6364 13.6364 13.6378 13.6378 13.8490 13.8490 13.8500 13.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7914 0.7914 0.7509 0.7509 0.2886 0.2886 0.2028 0.2028 0.0052 0.0052 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2075-0.1420 ( 15708 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1639 -46.1639 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0888 -32.0888 -32.0888 -32.0888 -31.9872 -31.9872 -31.9871 -31.9871 -19.0115 -19.0115 -19.0111 -19.0111 -18.6415 -18.6415 -18.6363 -18.6363 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1.2401 7.6061 7.6061 7.6078 7.6078 7.6370 7.6370 7.6437 7.6437 7.7009 7.7009 7.7062 7.7062 9.6838 9.6838 9.6846 9.6846 10.2284 10.2284 10.2301 10.2301 10.5116 10.5116 10.5129 10.5129 11.5507 11.5507 11.5513 11.5513 12.8532 12.8532 12.8551 12.8551 13.3616 13.3616 13.3638 13.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.1194 1.1194 1.1198 1.1198 1.2409 1.2409 1.2418 1.2418 7.6127 7.6127 7.6147 7.6147 7.6456 7.6456 7.6524 7.6524 7.6879 7.6879 7.6930 7.6930 9.7025 9.7025 9.7034 9.7034 10.2547 10.2547 10.2558 10.2558 10.3893 10.3893 10.3896 10.3896 11.6969 11.6969 11.6972 11.6972 12.8898 12.8898 12.8913 12.8913 13.1276 13.1276 13.1289 13.1289 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 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0.8246 0.8246 0.8364 0.8364 1.0182 1.0182 1.0232 1.0232 1.1251 1.1251 1.1260 1.1260 1.2319 1.2319 1.2366 1.2366 7.6116 7.6116 7.6151 7.6151 7.6365 7.6365 7.6448 7.6448 7.6890 7.6890 7.6936 7.6936 9.8657 9.8657 9.8658 9.8658 10.2449 10.2449 10.2456 10.2456 10.6454 10.6454 10.6457 10.6457 10.9243 10.9243 10.9245 10.9245 13.0599 13.0599 13.0610 13.0610 13.3352 13.3352 13.3379 13.3379 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 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0.6090 0.6125 0.6125 0.6829 0.6829 0.6884 0.6884 0.7445 0.7445 0.7472 0.7472 1.0410 1.0410 1.0448 1.0448 1.1097 1.1097 1.1110 1.1110 1.2624 1.2624 1.2646 1.2646 7.6084 7.6084 7.6180 7.6180 7.6302 7.6302 7.6475 7.6475 7.6920 7.6920 7.6998 7.6998 9.8052 9.8052 9.8057 9.8057 10.2787 10.2787 10.2790 10.2790 11.1461 11.1461 11.1464 11.1464 11.4728 11.4728 11.4732 11.4732 12.0822 12.0822 12.0830 12.0830 12.4945 12.4945 12.4954 12.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7601 0.7601 0.6101 0.6101 0.3897 0.3897 0.1520 0.1520 0.0068 0.0068 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.4151-0.0445 ( 15714 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1639 -46.1639 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 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0.3377 0.3397 0.3397 0.3999 0.3999 0.4050 0.4050 0.5979 0.5979 0.6085 0.6085 0.7607 0.7607 0.7671 0.7671 0.8641 0.8641 0.8688 0.8688 0.9999 0.9999 1.0028 1.0028 1.0993 1.0993 1.1004 1.1004 1.2623 1.2623 1.2652 1.2652 7.5893 7.5893 7.5974 7.5974 7.6289 7.6289 7.6460 7.6460 7.7127 7.7127 7.7221 7.7221 9.6923 9.6923 9.6932 9.6932 10.3411 10.3411 10.3414 10.3414 10.8163 10.8163 10.8166 10.8166 11.8171 11.8171 11.8182 11.8182 12.3548 12.3548 12.3551 12.3551 12.9340 12.9340 12.9353 12.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9283 0.9283 0.8769 0.8769 0.4142 0.4142 0.1667 0.1667 0.0015 0.0015 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.4151-0.5235 ( 15696 PWs) bands (ev): -58.2673 -58.2673 -58.2673 -58.2673 -46.1639 -46.1639 -46.1639 -46.1639 -46.1636 -46.1636 -46.1636 -46.1636 -45.7163 -45.7163 -45.7163 -45.7163 -32.8538 -32.8538 -32.8538 -32.8538 -32.0889 -32.0889 -32.0888 -32.0888 -31.9872 -31.9872 -31.9872 -31.9872 -19.0207 -19.0207 -19.0198 -19.0198 -18.6300 -18.6300 -18.6259 -18.6259 -18.5009 -18.5009 -18.4996 -18.4996 -18.3757 -18.3757 -18.3719 -18.3719 -18.3028 -18.3028 -18.2971 -18.2971 -18.2667 -18.2667 -18.2559 -18.2559 -18.1211 -18.1211 -18.1207 -18.1207 -18.0848 -18.0848 -18.0763 -18.0763 -17.9771 -17.9771 -17.9750 -17.9750 -17.9270 -17.9270 -17.9228 -17.9228 -17.9035 -17.9035 -17.8854 -17.8854 -17.8271 -17.8271 -17.8236 -17.8236 -17.5796 -17.5796 -17.5642 -17.5642 -17.4521 -17.4521 -17.4488 -17.4488 -17.4050 -17.4050 -17.4005 -17.4005 -1.5162 -1.5162 -1.5112 -1.5112 -1.2673 -1.2673 -1.2622 -1.2622 -1.0893 -1.0893 -1.0893 -1.0893 -0.9550 -0.9550 -0.9462 -0.9462 -0.8673 -0.8673 -0.8605 -0.8605 -0.5660 -0.5660 -0.5653 -0.5653 -0.4631 -0.4631 -0.4630 -0.4630 -0.3477 -0.3477 -0.3469 -0.3469 -0.2952 -0.2952 -0.2936 -0.2936 0.3049 0.3049 0.3163 0.3163 0.3625 0.3625 0.3864 0.3864 0.4072 0.4072 0.4082 0.4082 0.5905 0.5905 0.6060 0.6060 0.6881 0.6881 0.6903 0.6903 0.7989 0.7989 0.8025 0.8025 1.0191 1.0191 1.0198 1.0198 1.1195 1.1195 1.1205 1.1205 1.2646 1.2646 1.2656 1.2656 7.6015 7.6015 7.6127 7.6127 7.6318 7.6318 7.6522 7.6522 7.6945 7.6945 7.7040 7.7040 9.7823 9.7823 9.7830 9.7830 10.3157 10.3157 10.3158 10.3158 10.8896 10.8896 10.8901 10.8901 11.6797 11.6797 11.6802 11.6802 12.1803 12.1803 12.1805 12.1805 12.6460 12.6460 12.6466 12.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8409 0.8409 0.6984 0.6984 0.3629 0.3629 0.1124 0.1124 0.0056 0.0056 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6241 ev ! total energy = -1461.54303421 Ry Harris-Foulkes estimate = -1461.54303422 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -924.90279583 Ry hartree contribution = 535.18488725 Ry xc contribution = -246.02397517 Ry ewald contribution = -825.79666840 Ry smearing contrib. (-TS) = -0.00448206 Ry convergence has been achieved in 18 iterations Writing output data file Na3VF6.save init_run : 9.06s CPU 9.26s WALL ( 1 calls) electrons : 467.54s CPU 473.10s WALL ( 1 calls) Called by init_run: wfcinit : 8.13s CPU 8.21s WALL ( 1 calls) potinit : 0.21s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 390.31s CPU 393.41s WALL ( 18 calls) sum_band : 73.54s CPU 74.91s WALL ( 18 calls) v_of_rho : 0.47s CPU 0.46s WALL ( 19 calls) v_h : 0.04s CPU 0.04s WALL ( 19 calls) v_xc : 0.43s CPU 0.42s WALL ( 19 calls) newd : 2.71s CPU 3.84s WALL ( 19 calls) mix_rho : 0.31s CPU 0.32s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.61s WALL ( 888 calls) cegterg : 384.20s CPU 387.07s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.62s WALL ( 432 calls) addusdens : 2.34s CPU 3.04s WALL ( 18 calls) Called by *egterg: h_psi : 254.32s CPU 257.06s WALL ( 1531 calls) s_psi : 22.82s CPU 22.73s WALL ( 1531 calls) g_psi : 0.26s CPU 0.29s WALL ( 1075 calls) cdiaghg : 70.92s CPU 71.13s WALL ( 1507 calls) cegterg:over : 15.02s CPU 15.00s WALL ( 1075 calls) cegterg:upda : 9.85s CPU 9.85s WALL ( 1075 calls) cegterg:last : 5.50s CPU 5.47s WALL ( 432 calls) cdiaghg:chol : 3.21s CPU 3.28s WALL ( 1507 calls) cdiaghg:inve : 2.59s CPU 2.56s WALL ( 1507 calls) cdiaghg:para : 5.48s CPU 5.46s WALL ( 3014 calls) Called by h_psi: h_psi:vloc : 223.08s CPU 225.84s WALL ( 1531 calls) h_psi:vnl : 30.41s CPU 30.47s WALL ( 1531 calls) add_vuspsi : 14.09s CPU 14.14s WALL ( 1531 calls) General routines calbec : 23.64s CPU 23.66s WALL ( 1963 calls) fft : 1.34s CPU 1.41s WALL ( 573 calls) ffts : 0.10s CPU 0.09s WALL ( 148 calls) fftw : 262.46s CPU 265.27s WALL ( 916364 calls) interpolate : 0.37s CPU 0.39s WALL ( 148 calls) Parallel routines fft_scatter : 156.81s CPU 158.25s WALL ( 917085 calls) PWSCF : 8m13.61s CPU 8m23.58s WALL This run was terminated on: 17:21:20 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=