Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 7:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 68 39 11 3584 1554 232 Max 69 40 12 3590 1578 238 Sum 2475 1419 399 129137 56337 8441 bravais-lattice index = 14 lattice parameter (alat) = 9.5227 a.u. unit-cell volume = 1292.9894 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.522707 celldm(2)= 1.072035 celldm(3)= 1.505477 celldm(4)= -0.161518 celldm(5)= -0.217240 celldm(6)= -0.224203 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.240353 1.044744 0.000000 ) a(3) = ( -0.327050 -0.324754 1.433190 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.230059 0.280328 ) b(2) = ( 0.000000 0.957172 0.216891 ) b(3) = ( 0.000000 0.000000 0.697744 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) C 4.00 12.01070 C( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 31 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 0.2325814), wk = 0.0333333 k( 3) = ( 0.0000000 0.2392931 0.0542227), wk = 0.0333333 k( 4) = ( 0.0000000 0.2392931 0.2868041), wk = 0.0333333 k( 5) = ( 0.0000000 0.2392931 -0.1783587), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4785862 -0.1084454), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4785862 0.1241360), wk = 0.0333333 k( 8) = ( 0.2000000 0.0460119 0.0560656), wk = 0.0333333 k( 9) = ( 0.2000000 0.0460119 0.2886470), wk = 0.0333333 k( 10) = ( 0.2000000 0.0460119 -0.1765158), wk = 0.0333333 k( 11) = ( 0.2000000 0.2853050 0.1102883), wk = 0.0333333 k( 12) = ( 0.2000000 0.2853050 0.3428697), wk = 0.0333333 k( 13) = ( 0.2000000 0.2853050 -0.1222931), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4325743 -0.0523798), wk = 0.0333333 k( 15) = ( 0.2000000 -0.4325743 0.1802016), wk = 0.0333333 k( 16) = ( 0.2000000 -0.4325743 -0.2849612), wk = 0.0333333 k( 17) = ( 0.2000000 -0.1932812 0.0018429), wk = 0.0333333 k( 18) = ( 0.2000000 -0.1932812 0.2344243), wk = 0.0333333 k( 19) = ( 0.2000000 -0.1932812 -0.2307385), wk = 0.0333333 k( 20) = ( 0.4000000 0.0920238 0.1121312), wk = 0.0333333 k( 21) = ( 0.4000000 0.0920238 0.3447126), wk = 0.0333333 k( 22) = ( 0.4000000 0.0920238 -0.1204502), wk = 0.0333333 k( 23) = ( 0.4000000 0.3313169 0.1663539), wk = 0.0333333 k( 24) = ( 0.4000000 0.3313169 0.3989353), wk = 0.0333333 k( 25) = ( 0.4000000 0.3313169 -0.0662275), wk = 0.0333333 k( 26) = ( 0.4000000 -0.3865624 0.0036858), wk = 0.0333333 k( 27) = ( 0.4000000 -0.3865624 0.2362672), wk = 0.0333333 k( 28) = ( 0.4000000 -0.3865624 -0.2288956), wk = 0.0333333 k( 29) = ( 0.4000000 -0.1472693 0.0579085), wk = 0.0333333 k( 30) = ( 0.4000000 -0.1472693 0.2904899), wk = 0.0333333 k( 31) = ( 0.4000000 -0.1472693 -0.1746729), 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 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 129137 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 56337 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 394, 82) NL pseudopotentials 0.57 Mb ( 197, 188) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3585) G-vector shells 0.03 Mb ( 3553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 394, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.47 Mb ( 188, 2, 82) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 67.99961, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 18.1 secs total energy = -259.88966211 Ry Harris-Foulkes estimate = -261.31699344 Ry estimated scf accuracy < 2.40382849 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 3.5 total cpu time spent up to now is 30.2 secs total energy = -260.23625477 Ry Harris-Foulkes estimate = -260.71769196 Ry estimated scf accuracy < 0.82793049 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.2 secs total energy = -260.43685429 Ry Harris-Foulkes estimate = -260.52268815 Ry estimated scf accuracy < 0.17140068 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.1 total cpu time spent up to now is 49.1 secs total energy = -260.47147776 Ry Harris-Foulkes estimate = -260.48738976 Ry estimated scf accuracy < 0.03317176 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 4.4 total cpu time spent up to now is 59.0 secs total energy = -260.47973847 Ry Harris-Foulkes estimate = -260.48162263 Ry estimated scf accuracy < 0.00397528 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-06, avg # of iterations = 5.7 total cpu time spent up to now is 70.0 secs total energy = -260.48064423 Ry Harris-Foulkes estimate = -260.48068983 Ry estimated scf accuracy < 0.00010232 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.7 total cpu time spent up to now is 82.2 secs total energy = -260.48071393 Ry Harris-Foulkes estimate = -260.48072479 Ry estimated scf accuracy < 0.00002204 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.0 secs total energy = -260.48071912 Ry Harris-Foulkes estimate = -260.48072103 Ry estimated scf accuracy < 0.00000441 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-09, avg # of iterations = 3.2 total cpu time spent up to now is 99.9 secs total energy = -260.48071996 Ry Harris-Foulkes estimate = -260.48072002 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 113.4 secs total energy = -260.48072014 Ry Harris-Foulkes estimate = -260.48072017 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.1 total cpu time spent up to now is 121.0 secs total energy = -260.48072015 Ry Harris-Foulkes estimate = -260.48072015 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 132.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7061 PWs) bands (ev): -21.7664 -21.7664 -20.4690 -20.4690 -19.5310 -19.5310 -19.1463 -19.1463 -19.0843 -19.0843 -13.5003 -13.5003 -12.8643 -12.8643 -11.9781 -11.9781 -10.2630 -10.2630 -9.1916 -9.1916 -8.5862 -8.5862 -7.8978 -7.8978 -7.3113 -7.3113 -6.4725 -6.4725 -6.1600 -6.1600 -5.6520 -5.6520 -5.2238 -5.2238 -4.9425 -4.9425 -4.8559 -4.8559 -4.2359 -4.2359 -4.0396 -4.0396 -3.6937 -3.6937 -3.5973 -3.5973 -2.6767 -2.6767 -2.4899 -2.4899 -2.2779 -2.2779 -1.8591 -1.8591 -1.6919 -1.6919 -1.2664 -1.2664 -0.7399 -0.7399 -0.3525 -0.3525 0.0512 0.0512 0.3060 0.3060 0.7901 0.7901 5.6934 5.6934 6.4327 6.4327 7.2164 7.2164 7.5583 7.5583 8.7701 8.7701 9.1105 9.1105 9.4480 9.4480 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 0.0000 0.0000 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 0.2326 ( 7042 PWs) bands (ev): -21.7628 -21.7628 -20.4888 -20.4888 -19.4920 -19.4920 -19.1559 -19.1559 -19.0960 -19.0960 -13.5152 -13.5151 -12.8633 -12.8633 -11.9644 -11.9643 -10.2761 -10.2760 -9.1227 -9.1224 -8.5795 -8.5793 -7.9677 -7.9676 -7.2819 -7.2816 -6.4955 -6.4950 -6.1958 -6.1954 -5.7200 -5.7195 -5.2461 -5.2452 -4.8810 -4.8793 -4.6859 -4.6845 -4.3376 -4.3369 -4.0638 -4.0627 -3.7821 -3.7809 -3.5809 -3.5802 -2.6815 -2.6806 -2.4033 -2.4022 -2.2587 -2.2570 -1.8306 -1.8294 -1.6955 -1.6947 -1.2462 -1.2455 -0.7435 -0.7427 -0.4070 -0.4063 0.0280 0.0293 0.3232 0.3237 0.8135 0.8139 5.6685 5.6687 6.5564 6.5567 7.1469 7.1471 7.6194 7.6202 8.6023 8.6041 8.9679 8.9697 9.5293 9.5310 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 0.0000 0.0000 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 0.2393 0.0542 ( 7046 PWs) bands (ev): -21.7635 -21.7635 -20.4116 -20.4116 -19.5902 -19.5901 -19.1595 -19.1595 -19.0976 -19.0976 -13.5264 -13.5264 -12.7956 -12.7955 -11.9874 -11.9874 -10.2587 -10.2585 -9.1656 -9.1651 -8.5850 -8.5845 -7.9607 -7.9605 -7.1633 -7.1625 -6.5166 -6.5157 -6.1909 -6.1901 -5.6137 -5.6132 -5.2967 -5.2954 -4.9319 -4.9304 -4.7390 -4.7370 -4.2527 -4.2497 -4.0510 -4.0463 -3.7701 -3.7680 -3.6018 -3.5998 -2.7015 -2.6994 -2.5217 -2.5205 -2.2594 -2.2577 -1.9071 -1.9053 -1.6023 -1.5996 -1.2880 -1.2868 -0.8520 -0.8504 -0.3518 -0.3492 0.0228 0.0237 0.2820 0.2829 0.7801 0.7815 5.7153 5.7157 6.5841 6.5845 7.2565 7.2573 7.9927 7.9934 8.7293 8.7312 8.9268 8.9274 9.5505 9.5510 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 0.0000 0.0000 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 0.2393 0.2868 ( 7048 PWs) bands (ev): -21.7610 -21.7610 -20.4269 -20.4268 -19.5643 -19.5642 -19.1593 -19.1593 -19.1101 -19.1101 -13.5374 -13.5373 -12.7990 -12.7990 -11.9668 -11.9668 -10.2626 -10.2625 -9.1300 -9.1297 -8.5881 -8.5876 -8.0079 -8.0076 -7.1547 -7.1541 -6.5205 -6.5200 -6.1885 -6.1877 -5.6838 -5.6827 -5.2918 -5.2909 -4.8653 -4.8632 -4.6172 -4.6156 -4.4082 -4.4038 -4.0479 -4.0436 -3.7856 -3.7838 -3.6194 -3.6176 -2.6872 -2.6856 -2.4316 -2.4306 -2.2959 -2.2953 -1.8700 -1.8687 -1.6171 -1.6157 -1.2802 -1.2788 -0.8441 -0.8425 -0.3689 -0.3659 -0.0125 -0.0121 0.2879 0.2887 0.8085 0.8100 5.7088 5.7093 6.7480 6.7490 7.1726 7.1732 8.0065 8.0079 8.5367 8.5382 8.9376 8.9394 9.3254 9.3267 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 0.0000 0.0000 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 0.2393-0.1784 ( 7043 PWs) bands (ev): -21.7639 -21.7639 -20.4070 -20.4070 -19.5965 -19.5964 -19.1694 -19.1694 -19.0865 -19.0865 -13.5307 -13.5307 -12.8056 -12.8055 -11.9458 -11.9457 -10.2561 -10.2559 -9.2117 -9.2115 -8.5990 -8.5986 -7.9637 -7.9634 -7.1412 -7.1407 -6.5804 -6.5800 -6.1474 -6.1466 -5.5638 -5.5628 -5.2392 -5.2382 -4.9906 -4.9885 -4.7319 -4.7295 -4.3306 -4.3293 -3.9968 -3.9955 -3.7078 -3.7065 -3.6290 -3.6277 -2.7652 -2.7641 -2.4885 -2.4866 -2.2732 -2.2731 -1.8982 -1.8964 -1.6031 -1.6022 -1.3080 -1.3064 -0.8592 -0.8577 -0.3095 -0.3066 0.0111 0.0125 0.2773 0.2787 0.8034 0.8045 5.7389 5.7394 6.5167 6.5169 7.4970 7.4973 7.9418 7.9431 8.4814 8.4825 8.9470 8.9491 9.6063 9.6080 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 0.0000 0.0000 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 = 0.0000-0.4786-0.1084 ( 7042 PWs) bands (ev): -21.7606 -21.7606 -20.3404 -20.3404 -19.6717 -19.6717 -19.1501 -19.1501 -19.1242 -19.1242 -13.5535 -13.5535 -12.7255 -12.7255 -11.9961 -11.9961 -10.2506 -10.2506 -9.1418 -9.1418 -8.5889 -8.5889 -8.0178 -8.0178 -6.9871 -6.9871 -6.5894 -6.5894 -6.2207 -6.2207 -5.5905 -5.5905 -5.2935 -5.2935 -4.9132 -4.9132 -4.6452 -4.6452 -4.2440 -4.2440 -4.1474 -4.1474 -3.7845 -3.7845 -3.6638 -3.6638 -2.7282 -2.7282 -2.5228 -2.5228 -2.2643 -2.2643 -1.8577 -1.8577 -1.5726 -1.5726 -1.3276 -1.3276 -0.9545 -0.9545 -0.3521 -0.3521 0.0112 0.0112 0.2370 0.2370 0.7942 0.7942 5.7313 5.7313 6.6949 6.6949 7.6403 7.6403 8.2411 8.2411 8.6734 8.6734 8.8732 8.8732 9.3134 9.3134 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 0.0000 0.0000 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 = 0.0000-0.4786 0.1241 ( 7043 PWs) bands (ev): -21.7621 -21.7621 -20.3250 -20.3250 -19.6929 -19.6929 -19.1694 -19.1693 -19.0994 -19.0994 -13.5558 -13.5558 -12.7375 -12.7375 -11.9475 -11.9475 -10.2424 -10.2423 -9.2187 -9.2183 -8.6173 -8.6169 -7.9932 -7.9931 -6.9810 -6.9807 -6.6261 -6.6259 -6.1786 -6.1781 -5.5059 -5.5048 -5.2811 -5.2805 -4.9193 -4.9184 -4.6743 -4.6737 -4.4334 -4.4303 -3.9578 -3.9549 -3.7559 -3.7548 -3.6707 -3.6701 -2.7675 -2.7658 -2.5059 -2.5053 -2.3069 -2.3054 -1.8757 -1.8740 -1.6092 -1.6082 -1.3482 -1.3471 -0.9383 -0.9381 -0.2811 -0.2808 -0.0099 -0.0090 0.2453 0.2457 0.8061 0.8063 5.7763 5.7765 6.6575 6.6580 7.7569 7.7575 8.1302 8.1313 8.7677 8.7693 8.8634 8.8641 9.2699 9.2712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0460 0.0561 ( 7034 PWs) bands (ev): -21.7622 -21.7622 -20.4743 -20.4743 -19.5127 -19.5127 -19.1513 -19.1513 -19.0920 -19.0920 -13.5136 -13.5136 -12.8723 -12.8723 -11.9992 -11.9992 -10.2705 -10.2704 -9.1523 -9.1519 -8.5863 -8.5860 -7.9095 -7.9091 -7.3488 -7.3483 -6.4947 -6.4941 -6.0967 -6.0966 -5.6467 -5.6457 -5.2217 -5.2202 -4.9323 -4.9308 -4.8182 -4.8169 -4.2791 -4.2763 -4.0264 -4.0224 -3.7037 -3.7013 -3.5904 -3.5893 -2.7687 -2.7669 -2.5008 -2.4999 -2.1879 -2.1856 -1.8586 -1.8555 -1.6596 -1.6582 -1.2429 -1.2422 -0.7710 -0.7689 -0.3735 -0.3717 0.0740 0.0744 0.3461 0.3470 0.7980 0.7988 5.6324 5.6332 6.5972 6.5976 7.2627 7.2633 7.7869 7.7872 8.6607 8.6617 9.0344 9.0359 9.4296 9.4308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0460 0.2886 ( 7047 PWs) bands (ev): -21.7590 -21.7590 -20.4913 -20.4913 -19.4776 -19.4776 -19.1623 -19.1623 -19.1010 -19.1010 -13.5270 -13.5270 -12.8723 -12.8723 -11.9835 -11.9835 -10.2829 -10.2828 -9.0937 -9.0935 -8.5783 -8.5781 -7.9761 -7.9760 -7.3194 -7.3192 -6.5211 -6.5204 -6.1231 -6.1229 -5.6968 -5.6965 -5.2386 -5.2378 -4.8678 -4.8665 -4.6944 -4.6934 -4.3516 -4.3491 -4.0810 -4.0802 -3.7558 -3.7550 -3.5735 -3.5731 -2.7826 -2.7820 -2.3975 -2.3962 -2.2025 -2.2014 -1.8044 -1.8031 -1.6516 -1.6503 -1.2307 -1.2300 -0.7820 -0.7796 -0.4279 -0.4262 0.0492 0.0494 0.3697 0.3706 0.8121 0.8129 5.6235 5.6245 6.7525 6.7531 7.1849 7.1852 7.8225 7.8234 8.4122 8.4128 8.9368 8.9374 9.5619 9.5631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0460-0.1765 ( 7038 PWs) bands (ev): -21.7624 -21.7624 -20.4714 -20.4714 -19.5204 -19.5204 -19.1453 -19.1453 -19.0935 -19.0935 -13.5184 -13.5184 -12.8799 -12.8798 -11.9660 -11.9660 -10.2676 -10.2674 -9.2073 -9.2070 -8.5847 -8.5844 -7.9115 -7.9112 -7.2658 -7.2657 -6.5394 -6.5391 -6.1116 -6.1114 -5.7322 -5.7312 -5.2049 -5.2028 -4.8965 -4.8955 -4.7018 -4.7003 -4.3947 -4.3938 -3.9681 -3.9671 -3.7173 -3.7159 -3.5779 -3.5764 -2.7971 -2.7964 -2.4684 -2.4675 -2.2435 -2.2430 -1.8496 -1.8485 -1.6296 -1.6279 -1.2273 -1.2261 -0.7747 -0.7735 -0.3944 -0.3932 0.0868 0.0885 0.3567 0.3579 0.7984 0.7991 5.6417 5.6426 6.5833 6.5837 7.4684 7.4691 7.6277 7.6279 8.6805 8.6833 8.8761 8.8783 9.3891 9.3908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2853 0.1103 ( 7043 PWs) bands (ev): -21.7588 -21.7588 -20.4204 -20.4204 -19.5680 -19.5679 -19.1530 -19.1530 -19.1175 -19.1175 -13.5409 -13.5409 -12.8062 -12.8061 -12.0103 -12.0102 -10.2639 -10.2638 -9.1083 -9.1080 -8.5801 -8.5798 -7.9902 -7.9899 -7.1970 -7.1963 -6.5478 -6.5468 -6.1275 -6.1267 -5.5621 -5.5610 -5.3178 -5.3163 -4.9367 -4.9348 -4.6891 -4.6865 -4.2664 -4.2650 -4.1287 -4.1252 -3.7398 -3.7379 -3.5988 -3.5969 -2.7511 -2.7500 -2.5241 -2.5231 -2.2592 -2.2586 -1.8427 -1.8414 -1.5663 -1.5633 -1.2660 -1.2657 -0.8860 -0.8838 -0.3753 -0.3717 0.0470 0.0477 0.3267 0.3276 0.7880 0.7898 5.6681 5.6688 6.8150 6.8156 7.2900 7.2908 8.2121 8.2138 8.5379 8.5396 8.8555 8.8576 9.4427 9.4439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2853 0.3429 ( 7040 PWs) bands (ev): -21.7596 -21.7596 -20.4129 -20.4129 -19.5793 -19.5793 -19.1689 -19.1689 -19.0982 -19.0982 -13.5400 -13.5399 -12.8204 -12.8204 -11.9681 -11.9680 -10.2532 -10.2530 -9.2021 -9.2017 -8.5899 -8.5894 -7.9605 -7.9602 -7.1381 -7.1377 -6.5758 -6.5751 -6.1071 -6.1061 -5.6544 -5.6524 -5.2825 -5.2808 -4.8962 -4.8940 -4.6647 -4.6632 -4.3805 -4.3764 -3.9896 -3.9876 -3.7344 -3.7332 -3.6160 -3.6148 -2.7683 -2.7668 -2.4978 -2.4971 -2.2694 -2.2684 -1.9283 -1.9267 -1.5520 -1.5504 -1.2537 -1.2510 -0.8804 -0.8784 -0.3542 -0.3509 0.0270 0.0279 0.3347 0.3357 0.8046 0.8062 5.6975 5.6983 6.8028 6.8032 7.5213 7.5216 7.9960 7.9974 8.4651 8.4660 8.8078 8.8094 9.3604 9.3622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2853-0.1223 ( 7017 PWs) bands (ev): -21.7614 -21.7614 -20.4010 -20.4010 -19.6012 -19.6011 -19.1610 -19.1610 -19.0950 -19.0950 -13.5428 -13.5428 -12.8164 -12.8163 -11.9626 -11.9625 -10.2529 -10.2528 -9.2150 -9.2146 -8.5915 -8.5911 -7.9544 -7.9540 -7.1471 -7.1463 -6.6167 -6.6161 -6.0898 -6.0892 -5.5712 -5.5693 -5.2324 -5.2301 -4.9482 -4.9474 -4.7021 -4.7011 -4.4231 -4.4216 -3.9753 -3.9724 -3.6709 -3.6696 -3.6107 -3.6092 -2.8427 -2.8413 -2.4894 -2.4892 -2.2851 -2.2826 -1.8939 -1.8910 -1.5669 -1.5657 -1.2700 -1.2687 -0.8897 -0.8875 -0.3115 -0.3078 0.0411 0.0433 0.3235 0.3250 0.7997 0.8013 5.6987 5.6993 6.6830 6.6834 7.5304 7.5311 8.1842 8.1844 8.4988 8.5001 8.8422 8.8439 9.2437 9.2449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4326-0.0524 ( 7044 PWs) bands (ev): -21.7591 -21.7591 -20.3315 -20.3315 -19.6770 -19.6770 -19.1682 -19.1682 -19.1073 -19.1073 -13.5566 -13.5565 -12.7379 -12.7378 -11.9971 -11.9971 -10.2700 -10.2699 -9.1895 -9.1891 -8.6148 -8.6142 -7.9694 -7.9691 -6.9945 -6.9941 -6.5985 -6.5978 -6.1639 -6.1633 -5.5599 -5.5595 -5.3156 -5.3146 -4.8967 -4.8950 -4.6490 -4.6477 -4.2703 -4.2682 -4.0877 -4.0852 -3.7442 -3.7428 -3.6564 -3.6551 -2.8106 -2.8094 -2.5303 -2.5289 -2.3400 -2.3392 -1.8990 -1.8965 -1.5083 -1.5066 -1.2730 -1.2724 -0.9680 -0.9669 -0.3394 -0.3390 0.0867 0.0872 0.3003 0.3011 0.7762 0.7769 5.6459 5.6462 6.8680 6.8683 7.6771 7.6783 8.3521 8.3535 8.6333 8.6345 8.8917 8.8923 9.2430 9.2454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4326 0.1802 ( 7048 PWs) bands (ev): -21.7604 -21.7604 -20.3180 -20.3180 -19.6955 -19.6955 -19.1771 -19.1771 -19.0935 -19.0935 -13.5600 -13.5600 -12.7482 -12.7482 -11.9520 -11.9519 -10.2630 -10.2629 -9.2517 -9.2516 -8.6370 -8.6370 -7.9476 -7.9475 -6.9911 -6.9909 -6.6579 -6.6571 -6.1226 -6.1219 -5.4937 -5.4918 -5.2443 -5.2425 -4.9449 -4.9444 -4.7279 -4.7257 -4.3114 -4.3093 -3.9960 -3.9949 -3.7091 -3.7073 -3.6335 -3.6328 -2.9043 -2.9028 -2.5037 -2.5025 -2.3314 -2.3298 -1.9040 -1.9030 -1.5730 -1.5724 -1.2862 -1.2855 -0.9507 -0.9501 -0.2714 -0.2703 0.0412 0.0424 0.3089 0.3101 0.8011 0.8016 5.6814 5.6816 6.8600 6.8603 7.8116 7.8122 8.2709 8.2721 8.6974 8.6981 8.8436 8.8457 9.0680 9.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4326-0.2850 ( 7032 PWs) bands (ev): -21.7585 -21.7585 -20.3350 -20.3350 -19.6738 -19.6738 -19.1557 -19.1557 -19.1197 -19.1197 -13.5707 -13.5707 -12.7376 -12.7376 -11.9707 -11.9706 -10.2743 -10.2742 -9.1587 -9.1582 -8.6245 -8.6239 -8.0064 -8.0063 -7.0394 -7.0391 -6.6169 -6.6165 -6.1400 -6.1394 -5.4687 -5.4677 -5.3122 -5.3110 -4.8849 -4.8835 -4.5900 -4.5882 -4.4800 -4.4778 -4.0364 -4.0322 -3.7574 -3.7554 -3.6426 -3.6413 -2.8121 -2.8104 -2.4678 -2.4659 -2.4030 -2.3999 -1.8159 -1.8148 -1.5224 -1.5217 -1.3012 -1.2997 -0.9709 -0.9699 -0.3114 -0.3102 0.0541 0.0559 0.3065 0.3074 0.7935 0.7940 5.6500 5.6502 6.9092 6.9099 7.6289 7.6293 8.2542 8.2550 8.7647 8.7666 8.9111 8.9120 9.1350 9.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1933 0.0018 ( 7042 PWs) bands (ev): -21.7625 -21.7625 -20.4013 -20.4013 -19.5988 -19.5988 -19.1720 -19.1720 -19.0840 -19.0840 -13.5271 -13.5270 -12.8070 -12.8070 -11.9863 -11.9863 -10.2792 -10.2792 -9.2259 -9.2256 -8.6138 -8.6134 -7.9019 -7.9017 -7.1774 -7.1768 -6.5245 -6.5237 -6.1242 -6.1234 -5.6333 -5.6325 -5.2530 -5.2509 -4.9271 -4.9254 -4.7549 -4.7535 -4.2363 -4.2358 -4.0036 -4.0020 -3.7195 -3.7180 -3.6033 -3.6015 -2.8153 -2.8147 -2.5169 -2.5150 -2.3057 -2.3051 -1.9771 -1.9759 -1.5081 -1.5061 -1.2434 -1.2430 -0.8698 -0.8685 -0.3388 -0.3372 0.1047 0.1053 0.3263 0.3281 0.7683 0.7690 5.6170 5.6174 6.6992 6.6997 7.4805 7.4811 7.8575 7.8581 8.8288 8.8299 9.1295 9.1325 9.4423 9.4430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1933 0.2344 ( 7040 PWs) bands (ev): -21.7598 -21.7598 -20.4185 -20.4185 -19.5704 -19.5703 -19.1711 -19.1711 -19.0977 -19.0976 -13.5433 -13.5432 -12.8057 -12.8056 -11.9677 -11.9676 -10.2921 -10.2919 -9.1482 -9.1479 -8.6175 -8.6169 -7.9691 -7.9687 -7.2091 -7.2089 -6.5768 -6.5760 -6.1081 -6.1073 -5.5513 -5.5506 -5.1981 -5.1972 -5.0030 -5.0002 -4.6959 -4.6927 -4.2861 -4.2844 -4.0413 -4.0382 -3.7380 -3.7367 -3.6268 -3.6251 -2.8504 -2.8494 -2.4587 -2.4558 -2.2908 -2.2873 -1.8287 -1.8257 -1.5581 -1.5563 -1.2686 -1.2674 -0.8808 -0.8792 -0.3359 -0.3339 0.0479 0.0486 0.3373 0.3392 0.8021 0.8026 5.6082 5.6085 6.8170 6.8173 7.4011 7.4013 8.0516 8.0530 8.5208 8.5210 8.9135 8.9141 9.4495 9.4504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1933-0.2307 ( 7034 PWs) bands (ev): -21.7595 -21.7595 -20.4202 -20.4202 -19.5706 -19.5705 -19.1548 -19.1548 -19.1118 -19.1118 -13.5452 -13.5452 -12.8024 -12.8023 -11.9755 -11.9754 -10.2900 -10.2899 -9.1510 -9.1507 -8.6030 -8.6025 -7.9742 -7.9741 -7.1789 -7.1781 -6.5291 -6.5285 -6.1394 -6.1386 -5.6796 -5.6792 -5.2763 -5.2747 -4.8470 -4.8449 -4.5870 -4.5851 -4.3899 -4.3871 -4.0922 -4.0893 -3.7516 -3.7496 -3.6129 -3.6108 -2.7873 -2.7857 -2.4234 -2.4221 -2.3421 -2.3395 -1.8645 -1.8626 -1.5146 -1.5129 -1.2561 -1.2549 -0.8669 -0.8662 -0.3755 -0.3733 0.0744 0.0756 0.3419 0.3431 0.7806 0.7816 5.5958 5.5963 6.9191 6.9194 7.1712 7.1719 8.0511 8.0516 8.7515 8.7545 9.0488 9.0503 9.2691 9.2704 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 0.0000 0.0000 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 = 0.4000 0.0920 0.1121 ( 7021 PWs) bands (ev): -21.7553 -21.7553 -20.4826 -20.4825 -19.4811 -19.4811 -19.1637 -19.1637 -19.1023 -19.1023 -13.5357 -13.5356 -12.8857 -12.8856 -12.0299 -12.0299 -10.2863 -10.2863 -9.0824 -9.0821 -8.5815 -8.5812 -7.9484 -7.9483 -7.4081 -7.4078 -6.5042 -6.5039 -5.9904 -5.9903 -5.6237 -5.6230 -5.2369 -5.2360 -4.9110 -4.9100 -4.7625 -4.7616 -4.2981 -4.2962 -4.1275 -4.1242 -3.6812 -3.6799 -3.5701 -3.5696 -2.8471 -2.8465 -2.5140 -2.5137 -2.1332 -2.1325 -1.7769 -1.7748 -1.6102 -1.6090 -1.2200 -1.2196 -0.7942 -0.7927 -0.4448 -0.4434 0.1498 0.1501 0.3981 0.3985 0.7864 0.7869 5.5661 5.5667 6.8424 6.8426 7.5129 7.5133 8.0588 8.0590 8.4868 8.4875 8.7930 8.7941 9.0575 9.0579 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 0.0000 0.0000 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 = 0.4000 0.0920 0.3447 ( 7017 PWs) bands (ev): -21.7563 -21.7563 -20.4755 -20.4755 -19.4985 -19.4984 -19.1529 -19.1529 -19.1028 -19.1028 -13.5377 -13.5377 -12.8950 -12.8949 -11.9955 -11.9955 -10.2794 -10.2792 -9.1641 -9.1636 -8.5800 -8.5796 -7.9215 -7.9213 -7.3294 -7.3291 -6.5714 -6.5709 -5.9868 -5.9866 -5.6978 -5.6975 -5.2190 -5.2183 -4.8739 -4.8730 -4.7014 -4.6998 -4.4348 -4.4319 -3.9834 -3.9816 -3.6910 -3.6900 -3.5554 -3.5548 -2.9034 -2.9024 -2.4467 -2.4458 -2.1810 -2.1795 -1.8621 -1.8600 -1.5296 -1.5286 -1.2124 -1.2116 -0.8127 -0.8120 -0.4368 -0.4361 0.1183 0.1187 0.4271 0.4275 0.7944 0.7948 5.5837 5.5843 6.9292 6.9297 7.5270 7.5275 8.0040 8.0045 8.3013 8.3019 8.8261 8.8267 9.1512 9.1516 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 0.0000 0.0000 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 = 0.4000 0.0920-0.1205 ( 7014 PWs) bands (ev): -21.7584 -21.7584 -20.4630 -20.4630 -19.5243 -19.5243 -19.1430 -19.1430 -19.0984 -19.0984 -13.5323 -13.5323 -12.8995 -12.8995 -11.9858 -11.9857 -10.2671 -10.2670 -9.2331 -9.2329 -8.5839 -8.5836 -7.8806 -7.8802 -7.2961 -7.2958 -6.5909 -6.5907 -5.9751 -5.9750 -5.7228 -5.7219 -5.1798 -5.1783 -4.9459 -4.9450 -4.6914 -4.6903 -4.4388 -4.4373 -3.9045 -3.9032 -3.6355 -3.6349 -3.5540 -3.5522 -2.9725 -2.9717 -2.4614 -2.4612 -2.1967 -2.1955 -1.9132 -1.9117 -1.5151 -1.5140 -1.2145 -1.2141 -0.8130 -0.8119 -0.3987 -0.3975 0.1209 0.1220 0.4222 0.4230 0.7964 0.7969 5.5901 5.5905 6.8541 6.8545 7.5772 7.5778 8.0799 8.0807 8.3368 8.3382 8.8632 8.8637 9.0642 9.0654 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 0.0000 0.0000 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 = 0.4000 0.3313 0.1664 ( 7029 PWs) bands (ev): -21.7549 -21.7549 -20.4157 -20.4157 -19.5623 -19.5623 -19.1705 -19.1705 -19.1074 -19.1074 -13.5507 -13.5506 -12.8250 -12.8249 -12.0212 -12.0211 -10.2888 -10.2887 -9.1384 -9.1381 -8.6056 -8.6050 -7.9455 -7.9450 -7.2361 -7.2356 -6.5527 -6.5522 -6.0300 -6.0293 -5.5585 -5.5579 -5.2804 -5.2801 -4.9591 -4.9571 -4.6600 -4.6579 -4.2933 -4.2916 -4.0798 -4.0789 -3.6726 -3.6718 -3.6093 -3.6078 -2.8711 -2.8703 -2.5596 -2.5584 -2.2893 -2.2881 -1.8774 -1.8745 -1.4473 -1.4445 -1.2118 -1.2106 -0.9044 -0.9031 -0.3902 -0.3871 0.1577 0.1582 0.3949 0.3957 0.7665 0.7677 5.5583 5.5584 7.2019 7.2025 7.4092 7.4098 8.2150 8.2171 8.5333 8.5340 8.8043 8.8058 9.1192 9.1208 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 0.0000 0.0000 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 = 0.4000 0.3313 0.3989 ( 7031 PWs) bands (ev): -21.7573 -21.7573 -20.3973 -20.3973 -19.5949 -19.5949 -19.1700 -19.1700 -19.0932 -19.0932 -13.5495 -13.5494 -12.8369 -12.8369 -11.9782 -11.9782 -10.2719 -10.2719 -9.2627 -9.2626 -8.6075 -8.6072 -7.8919 -7.8917 -7.1548 -7.1543 -6.6215 -6.6209 -6.0174 -6.0166 -5.6345 -5.6334 -5.2312 -5.2299 -4.9557 -4.9536 -4.6813 -4.6799 -4.3301 -4.3277 -3.9596 -3.9582 -3.6227 -3.6212 -3.5943 -3.5933 -2.9695 -2.9686 -2.4755 -2.4746 -2.3059 -2.3051 -2.0011 -1.9996 -1.4294 -1.4283 -1.2215 -1.2185 -0.9003 -0.8991 -0.3373 -0.3343 0.1022 0.1030 0.4182 0.4188 0.7903 0.7913 5.5818 5.5819 7.1357 7.1361 7.7256 7.7261 7.8610 7.8621 8.6321 8.6332 8.8808 8.8829 9.0632 9.0641 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 0.0000 0.0000 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 = 0.4000 0.3313-0.0662 ( 7023 PWs) bands (ev): -21.7557 -21.7557 -20.4089 -20.4089 -19.5781 -19.5781 -19.1513 -19.1513 -19.1171 -19.1171 -13.5630 -13.5629 -12.8240 -12.8239 -11.9920 -11.9919 -10.2895 -10.2894 -9.1525 -9.1519 -8.6023 -8.6019 -7.9652 -7.9649 -7.2167 -7.2159 -6.6227 -6.6222 -6.0165 -6.0161 -5.5554 -5.5545 -5.1944 -5.1931 -4.9130 -4.9127 -4.6440 -4.6429 -4.4602 -4.4589 -4.0477 -4.0448 -3.6376 -3.6348 -3.6147 -3.6122 -2.9503 -2.9490 -2.4422 -2.4408 -2.3336 -2.3327 -1.8192 -1.8175 -1.4821 -1.4809 -1.2219 -1.2208 -0.9220 -0.9204 -0.3525 -0.3487 0.1219 0.1236 0.4044 0.4055 0.7773 0.7786 5.5725 5.5726 7.0986 7.0991 7.5783 7.5787 8.2304 8.2308 8.6253 8.6271 8.7502 8.7512 8.9282 8.9294 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 0.0000 0.0000 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 = 0.4000-0.3866 0.0037 ( 7025 PWs) bands (ev): -21.7567 -21.7567 -20.3169 -20.3169 -19.6856 -19.6856 -19.1848 -19.1848 -19.0927 -19.0926 -13.5613 -13.5613 -12.7572 -12.7572 -12.0006 -12.0006 -10.2983 -10.2983 -9.2623 -9.2621 -8.6552 -8.6549 -7.8792 -7.8790 -7.0106 -7.0104 -6.6229 -6.6225 -6.0941 -6.0937 -5.5668 -5.5664 -5.2349 -5.2338 -4.9518 -4.9504 -4.6490 -4.6482 -4.2506 -4.2497 -3.9866 -3.9847 -3.6976 -3.6960 -3.5946 -3.5939 -2.9513 -2.9508 -2.5314 -2.5310 -2.4568 -2.4554 -2.0048 -2.0033 -1.4676 -1.4666 -1.1665 -1.1659 -0.9491 -0.9483 -0.3032 -0.3029 0.1707 0.1708 0.4057 0.4065 0.7685 0.7689 5.4999 5.5000 7.3363 7.3367 7.8064 7.8075 8.1483 8.1492 8.3525 8.3530 8.9709 8.9712 9.2594 9.2612 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 0.0000 0.0000 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 = 0.4000-0.3866 0.2363 ( 7025 PWs) bands (ev): -21.7557 -21.7557 -20.3241 -20.3241 -19.6778 -19.6777 -19.1738 -19.1738 -19.1046 -19.1046 -13.5775 -13.5775 -12.7553 -12.7552 -11.9768 -11.9768 -10.3075 -10.3073 -9.2151 -9.2147 -8.6570 -8.6566 -7.9294 -7.9292 -7.0491 -7.0488 -6.6620 -6.6615 -6.0710 -6.0706 -5.5035 -5.5020 -5.1715 -5.1697 -4.9459 -4.9452 -4.6711 -4.6692 -4.3045 -4.3031 -4.0277 -4.0261 -3.6744 -3.6726 -3.6486 -3.6462 -2.9849 -2.9836 -2.5469 -2.5447 -2.3856 -2.3823 -1.8602 -1.8575 -1.4938 -1.4919 -1.2052 -1.2038 -0.9652 -0.9647 -0.2937 -0.2926 0.1282 0.1291 0.4152 0.4163 0.7840 0.7844 5.5080 5.5081 7.3524 7.3529 7.8113 7.8121 8.1273 8.1277 8.5480 8.5492 8.8563 8.8569 9.2302 9.2314 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 0.0000 0.0000 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 = 0.4000-0.3866-0.2289 ( 7038 PWs) bands (ev): -21.7545 -21.7545 -20.3343 -20.3343 -19.6646 -19.6646 -19.1585 -19.1585 -19.1230 -19.1229 -13.5841 -13.5841 -12.7492 -12.7492 -11.9871 -11.9871 -10.3144 -10.3144 -9.1592 -9.1591 -8.6456 -8.6453 -7.9759 -7.9756 -7.0732 -7.0728 -6.6362 -6.6359 -6.0743 -6.0739 -5.4842 -5.4839 -5.2225 -5.2214 -4.9017 -4.9007 -4.5584 -4.5575 -4.4391 -4.4363 -4.0830 -4.0806 -3.6990 -3.6971 -3.6337 -3.6323 -2.9451 -2.9439 -2.5405 -2.5392 -2.4077 -2.4057 -1.7912 -1.7892 -1.4342 -1.4320 -1.2311 -1.2305 -0.9869 -0.9863 -0.3236 -0.3231 0.1524 0.1533 0.4115 0.4120 0.7677 0.7681 5.4962 5.4963 7.2953 7.2958 7.7338 7.7344 8.2670 8.2677 8.5229 8.5244 8.9190 8.9193 9.2935 9.2949 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 0.0000 0.0000 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 = 0.4000-0.1473 0.0579 ( 7036 PWs) bands (ev): -21.7572 -21.7572 -20.4040 -20.4040 -19.5817 -19.5817 -19.1785 -19.1785 -19.0901 -19.0901 -13.5419 -13.5419 -12.8252 -12.8252 -12.0081 -12.0080 -10.2963 -10.2962 -9.2112 -9.2109 -8.6274 -8.6270 -7.8810 -7.8806 -7.2249 -7.2246 -6.5475 -6.5472 -6.0428 -6.0423 -5.6210 -5.6198 -5.1852 -5.1830 -5.0012 -4.9995 -4.6884 -4.6866 -4.2587 -4.2572 -3.9741 -3.9726 -3.6782 -3.6760 -3.6081 -3.6074 -2.9272 -2.9263 -2.5271 -2.5258 -2.3186 -2.3170 -1.9927 -1.9905 -1.4261 -1.4244 -1.1949 -1.1934 -0.8874 -0.8861 -0.3546 -0.3528 0.1666 0.1670 0.4000 0.4016 0.7737 0.7742 5.5169 5.5175 7.0353 7.0356 7.7025 7.7034 7.9539 7.9554 8.6178 8.6183 8.9253 8.9261 9.1950 9.1966 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 0.0000 0.0000 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 = 0.4000-0.1473 0.2905 ( 7020 PWs) bands (ev): -21.7547 -21.7547 -20.4195 -20.4195 -19.5589 -19.5588 -19.1603 -19.1603 -19.1165 -19.1165 -13.5632 -13.5631 -12.8173 -12.8173 -11.9950 -11.9950 -10.3127 -10.3126 -9.1115 -9.1112 -8.6177 -8.6175 -7.9774 -7.9769 -7.2512 -7.2507 -6.5964 -6.5961 -6.0293 -6.0292 -5.5626 -5.5621 -5.1439 -5.1435 -4.9524 -4.9501 -4.6460 -4.6432 -4.3731 -4.3713 -4.0907 -4.0896 -3.6863 -3.6855 -3.6188 -3.6172 -2.9495 -2.9493 -2.4382 -2.4345 -2.3352 -2.3321 -1.7642 -1.7627 -1.4833 -1.4806 -1.2189 -1.2182 -0.9113 -0.9103 -0.3796 -0.3771 0.1311 0.1316 0.4154 0.4169 0.7793 0.7799 5.5155 5.5162 7.1892 7.1898 7.5016 7.5018 8.1915 8.1931 8.5213 8.5223 8.7996 8.8003 9.0722 9.0726 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 0.0000 0.0000 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 = 0.4000-0.1473-0.1747 ( 7030 PWs) bands (ev): -21.7572 -21.7572 -20.4019 -20.4019 -19.5894 -19.5894 -19.1631 -19.1630 -19.0998 -19.0998 -13.5528 -13.5527 -12.8257 -12.8256 -11.9826 -11.9825 -10.2959 -10.2958 -9.2310 -9.2306 -8.6179 -8.6174 -7.9002 -7.9000 -7.1745 -7.1737 -6.5930 -6.5927 -6.0488 -6.0483 -5.6623 -5.6619 -5.1969 -5.1949 -4.9359 -4.9347 -4.6133 -4.6121 -4.3560 -4.3541 -3.9981 -3.9967 -3.6771 -3.6752 -3.5867 -3.5850 -2.9534 -2.9520 -2.4626 -2.4620 -2.3472 -2.3447 -1.9510 -1.9485 -1.3865 -1.3859 -1.2352 -1.2341 -0.8944 -0.8935 -0.3566 -0.3542 0.1411 0.1420 0.4245 0.4252 0.7720 0.7728 5.5195 5.5201 7.0525 7.0531 7.6032 7.6048 8.1345 8.1356 8.5571 8.5579 8.9995 9.0006 9.1841 9.1859 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 0.0000 0.0000 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 1.7780 ev ! total energy = -260.48072015 Ry Harris-Foulkes estimate = -260.48072015 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.88158967 Ry hartree contribution = 133.34178273 Ry xc contribution = -77.92276272 Ry ewald contribution = -103.01815048 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H10C7O5.save init_run : 8.25s CPU 4.40s WALL ( 1 calls) electrons : 233.47s CPU 126.39s WALL ( 1 calls) Called by init_run: wfcinit : 7.17s CPU 3.73s WALL ( 1 calls) potinit : 0.45s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 207.51s CPU 112.63s WALL ( 12 calls) sum_band : 24.88s CPU 13.16s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.19s CPU 0.10s WALL ( 13 calls) newd : 0.56s CPU 0.30s WALL ( 13 calls) mix_rho : 0.15s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.29s WALL ( 775 calls) cegterg : 203.99s CPU 110.82s WALL ( 372 calls) Called by sum_band: sum_band:bec : 1.46s CPU 0.74s WALL ( 372 calls) addusdens : 0.41s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 117.96s CPU 62.83s WALL ( 1739 calls) s_psi : 8.26s CPU 4.29s WALL ( 1739 calls) g_psi : 0.34s CPU 0.15s WALL ( 1336 calls) cdiaghg : 55.32s CPU 31.45s WALL ( 1708 calls) cegterg:over : 11.02s CPU 5.83s WALL ( 1336 calls) cegterg:upda : 8.42s CPU 4.52s WALL ( 1336 calls) cegterg:last : 1.95s CPU 1.33s WALL ( 372 calls) cdiaghg:chol : 3.19s CPU 1.84s WALL ( 1708 calls) cdiaghg:inve : 2.28s CPU 1.24s WALL ( 1708 calls) cdiaghg:para : 3.82s CPU 2.18s WALL ( 3416 calls) Called by h_psi: h_psi:vloc : 97.74s CPU 52.26s WALL ( 1739 calls) h_psi:vnl : 19.77s CPU 10.31s WALL ( 1739 calls) add_vuspsi : 9.85s CPU 5.09s WALL ( 1739 calls) General routines calbec : 13.16s CPU 6.93s WALL ( 2111 calls) fft : 0.40s CPU 0.24s WALL ( 387 calls) ffts : 0.08s CPU 0.04s WALL ( 100 calls) fftw : 106.39s CPU 56.73s WALL ( 431096 calls) interpolate : 0.18s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 52.40s CPU 27.84s WALL ( 431583 calls) PWSCF : 4m 6.35s CPU 2m16.99s WALL This run was terminated on: 19: 9:32 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=