Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:12 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 108 108 30 5107 5107 742 Max 109 109 31 5112 5112 745 Sum 3909 3909 1085 183935 183935 26745 bravais-lattice index = 14 lattice parameter (alat) = 10.9229 a.u. unit-cell volume = 1303.1883 (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 = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.922855 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.001402 celldm(5)= 0.001402 celldm(6)= 0.001402 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.001402 0.999999 0.000000 ) a(3) = ( 0.001402 0.001400 0.999998 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.001402 -0.001400 ) b(2) = ( 0.000000 1.000001 -0.001400 ) b(3) = ( 0.000000 0.000000 1.000002 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Ru 16.00 101.07000 Ru( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500005), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000010), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500002 -0.0003500), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500002 0.2496504), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500002 -0.5003510), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500002 -0.2503505), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000005 0.0007001), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000005 0.2507006), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000005 -0.4993009), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0003505 -0.0003500), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0003505 0.2496504), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0003505 -0.5003510), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0003505 -0.2503505), wk = 0.0312500 k( 15) = ( 0.2500000 0.2496497 -0.0007001), wk = 0.0312500 k( 16) = ( 0.2500000 0.2496497 0.2493004), wk = 0.0312500 k( 17) = ( 0.2500000 0.2496497 -0.5007011), wk = 0.0312500 k( 18) = ( 0.2500000 0.2496497 -0.2507006), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5003510 0.0003500), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5003510 0.2503505), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5003510 -0.4996509), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5003510 -0.2496504), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2503508 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2503508 0.2500005), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2503508 -0.5000010), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2503508 -0.2500005), wk = 0.0312500 k( 27) = ( -0.5000000 0.0007011 0.0007001), wk = 0.0156250 k( 28) = ( -0.5000000 0.0007011 0.2507006), wk = 0.0312500 k( 29) = ( -0.5000000 0.0007011 -0.4993009), wk = 0.0156250 k( 30) = ( -0.5000000 0.2507013 0.0003500), wk = 0.0312500 k( 31) = ( -0.5000000 0.2507013 0.2503505), wk = 0.0312500 k( 32) = ( -0.5000000 0.2507013 -0.4996509), wk = 0.0312500 k( 33) = ( -0.5000000 0.2507013 -0.2496504), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4992994 0.0014002), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4992994 0.2514007), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4992994 -0.4986008), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 183935 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 1292, 82) NL pseudopotentials 2.01 Mb ( 646, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5108) G-vector shells 0.03 Mb ( 3980) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.47 Mb ( 1292, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.51 Mb ( 204, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 67.96147, renormalised to 68.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 33.0 secs total energy = -509.67820000 Ry Harris-Foulkes estimate = -510.66888203 Ry estimated scf accuracy < 1.52403188 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 53.6 secs total energy = -509.35376885 Ry Harris-Foulkes estimate = -510.94482490 Ry estimated scf accuracy < 3.81841916 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.4 total cpu time spent up to now is 72.0 secs total energy = -510.15763645 Ry Harris-Foulkes estimate = -510.27742096 Ry estimated scf accuracy < 0.37542280 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 89.0 secs total energy = -510.21658857 Ry Harris-Foulkes estimate = -510.21722870 Ry estimated scf accuracy < 0.00258939 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-06, avg # of iterations = 9.9 total cpu time spent up to now is 118.4 secs total energy = -510.21742661 Ry Harris-Foulkes estimate = -510.21746730 Ry estimated scf accuracy < 0.00010729 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.9 total cpu time spent up to now is 137.3 secs total energy = -510.21744265 Ry Harris-Foulkes estimate = -510.21745103 Ry estimated scf accuracy < 0.00003081 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 153.8 secs total energy = -510.21744189 Ry Harris-Foulkes estimate = -510.21744701 Ry estimated scf accuracy < 0.00001445 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 170.7 secs total energy = -510.21744419 Ry Harris-Foulkes estimate = -510.21744424 Ry estimated scf accuracy < 0.00000044 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 187.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22983 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5208 -41.5208 -41.5162 -41.5162 -41.5157 -41.5157 -41.5095 -41.5095 -41.5094 -41.5094 -41.5069 -41.5069 -41.0897 -41.0897 -41.0861 -41.0861 -38.9875 -38.9875 -38.9839 -38.9839 -35.8448 -35.8448 -35.8413 -35.8413 -35.7970 -35.7970 -35.7956 -35.7956 -3.0496 -3.0496 -1.4742 -1.4742 -1.4734 -1.4734 -1.3921 -1.3921 -0.4599 -0.4599 -0.4560 -0.4560 0.6171 0.6171 0.7138 0.7138 1.0385 1.0385 1.8805 1.8805 2.2918 2.2918 2.3903 2.3903 2.6101 2.6101 2.6797 2.6797 2.8385 2.8385 2.9660 2.9660 3.0759 3.0759 3.2124 3.2124 5.4624 5.4624 5.4730 5.4730 7.2819 7.2819 7.2948 7.2948 7.5921 7.5921 7.6073 7.6073 8.4290 8.4290 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 0.2500 ( 23022 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5200 -41.5200 -41.5166 -41.5166 -41.5149 -41.5149 -41.5104 -41.5104 -41.5092 -41.5092 -41.5074 -41.5074 -41.0892 -41.0892 -41.0866 -41.0866 -38.9870 -38.9870 -38.9844 -38.9844 -35.8443 -35.8443 -35.8418 -35.8418 -35.7968 -35.7968 -35.7958 -35.7958 -2.8561 -2.8561 -1.7216 -1.7216 -1.3565 -1.3565 -1.2080 -1.2080 -0.6571 -0.6571 -0.4242 -0.4242 0.6454 0.6454 0.7366 0.7366 1.0816 1.0816 1.5753 1.5753 1.9070 1.9070 1.9974 1.9974 2.7383 2.7383 2.7858 2.7858 2.8812 2.8812 2.9579 2.9579 3.0420 3.0420 3.1807 3.1807 5.5491 5.5491 6.0609 6.0609 6.5680 6.5680 7.4841 7.4841 7.8190 7.8190 8.2215 8.2215 8.6769 8.6769 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 0.0000-0.5000 ( 22984 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5182 -41.5182 -41.5182 -41.5182 -41.5126 -41.5126 -41.5126 -41.5126 -41.5084 -41.5084 -41.5084 -41.5084 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8431 -35.8431 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -2.3401 -2.3401 -2.3401 -2.3401 -1.0439 -1.0439 -1.0438 -1.0438 -0.6475 -0.6475 -0.6474 -0.6474 0.5879 0.5879 0.5879 0.5879 1.4246 1.4246 1.4246 1.4246 1.5291 1.5291 1.5292 1.5292 2.8548 2.8548 2.8548 2.8548 2.9203 2.9203 2.9204 2.9204 3.0659 3.0659 3.0659 3.0659 5.8234 5.8234 5.8234 5.8234 7.3244 7.3244 7.3245 7.3245 8.1303 8.1303 8.1303 8.1303 9.0772 9.0772 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 0.2500-0.0004 ( 23022 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5200 -41.5200 -41.5166 -41.5166 -41.5149 -41.5149 -41.5104 -41.5104 -41.5092 -41.5092 -41.5074 -41.5074 -41.0892 -41.0892 -41.0866 -41.0866 -38.9870 -38.9870 -38.9844 -38.9844 -35.8443 -35.8443 -35.8418 -35.8418 -35.7968 -35.7968 -35.7958 -35.7958 -2.8561 -2.8561 -1.7216 -1.7216 -1.3565 -1.3565 -1.2080 -1.2080 -0.6571 -0.6571 -0.4242 -0.4242 0.6454 0.6454 0.7365 0.7365 1.0816 1.0816 1.5753 1.5753 1.9070 1.9070 1.9974 1.9974 2.7383 2.7383 2.7858 2.7858 2.8812 2.8812 2.9579 2.9579 3.0420 3.0420 3.1807 3.1807 5.5491 5.5491 6.0609 6.0609 6.5680 6.5680 7.4841 7.4841 7.8190 7.8190 8.2215 8.2215 8.6769 8.6769 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 0.2500 0.2497 ( 22988 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5190 -41.5190 -41.5168 -41.5168 -41.5145 -41.5145 -41.5108 -41.5108 -41.5096 -41.5096 -41.5078 -41.5078 -41.0879 -41.0879 -41.0879 -41.0879 -38.9862 -38.9862 -38.9852 -38.9852 -35.8433 -35.8433 -35.8428 -35.8428 -35.7968 -35.7968 -35.7958 -35.7958 -2.6840 -2.6840 -1.7050 -1.7050 -1.2445 -1.2445 -1.1957 -1.1957 -0.6226 -0.6226 -0.4296 -0.4296 0.2335 0.2335 0.7362 0.7362 0.9688 0.9688 1.1306 1.1306 1.9211 1.9211 2.0604 2.0604 2.7628 2.7628 2.7783 2.7783 2.8695 2.8695 2.9367 2.9367 3.0045 3.0045 3.1443 3.1443 5.8567 5.8567 6.1555 6.1555 7.0552 7.0552 7.2510 7.2510 7.8245 7.8245 8.1879 8.1879 9.1545 9.1547 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 0.2500-0.5004 ( 23025 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5180 -41.5180 -41.5170 -41.5170 -41.5130 -41.5130 -41.5125 -41.5125 -41.5092 -41.5092 -41.5088 -41.5088 -41.0891 -41.0891 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -2.2333 -2.2333 -2.1620 -2.1620 -0.9996 -0.9996 -0.9409 -0.9409 -0.6450 -0.6450 -0.5701 -0.5701 0.1589 0.1589 0.2082 0.2082 0.9981 0.9981 1.2251 1.2251 1.6717 1.6717 1.8135 1.8135 2.7873 2.7873 2.8227 2.8227 2.8692 2.8692 2.9329 2.9329 3.0380 3.0380 3.0667 3.0667 6.1362 6.1362 6.1758 6.1758 7.2401 7.2401 7.4029 7.4029 8.2801 8.2801 8.5617 8.5617 9.1164 9.1164 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 0.2500-0.2504 ( 22987 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5195 -41.5195 -41.5158 -41.5158 -41.5150 -41.5150 -41.5106 -41.5106 -41.5094 -41.5094 -41.5081 -41.5081 -41.0896 -41.0896 -41.0862 -41.0862 -38.9871 -38.9871 -38.9843 -38.9843 -35.8446 -35.8446 -35.8415 -35.8415 -35.7966 -35.7966 -35.7960 -35.7960 -2.6558 -2.6558 -1.8004 -1.8004 -1.2486 -1.2486 -1.1276 -1.1276 -0.7291 -0.7291 -0.3762 -0.3762 0.2213 0.2213 0.8359 0.8359 1.2318 1.2318 1.4698 1.4698 1.5248 1.5248 1.6564 1.6564 2.7547 2.7547 2.8290 2.8290 2.8848 2.8848 2.9579 2.9579 3.0242 3.0242 3.1494 3.1494 5.9836 5.9836 6.3601 6.3601 6.6115 6.6115 7.1330 7.1330 8.3538 8.3538 8.4873 8.4874 8.7938 8.7938 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 = 0.0000-0.5000 0.0007 ( 22984 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5182 -41.5182 -41.5182 -41.5182 -41.5126 -41.5126 -41.5126 -41.5126 -41.5084 -41.5084 -41.5084 -41.5084 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8431 -35.8431 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -2.3401 -2.3401 -2.3401 -2.3401 -1.0439 -1.0439 -1.0438 -1.0438 -0.6475 -0.6475 -0.6474 -0.6474 0.5879 0.5879 0.5879 0.5879 1.4246 1.4246 1.4246 1.4246 1.5291 1.5291 1.5292 1.5292 2.8548 2.8548 2.8548 2.8548 2.9203 2.9203 2.9204 2.9204 3.0659 3.0659 3.0659 3.0659 5.8234 5.8234 5.8234 5.8234 7.3244 7.3244 7.3245 7.3245 8.1303 8.1303 8.1303 8.1303 9.0772 9.0772 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 = 0.0000-0.5000 0.2507 ( 23025 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5180 -41.5180 -41.5170 -41.5170 -41.5130 -41.5130 -41.5125 -41.5125 -41.5092 -41.5092 -41.5088 -41.5088 -41.0891 -41.0891 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -2.2333 -2.2333 -2.1620 -2.1620 -0.9996 -0.9996 -0.9409 -0.9409 -0.6451 -0.6451 -0.5701 -0.5701 0.1589 0.1589 0.2082 0.2082 0.9981 0.9981 1.2251 1.2251 1.6717 1.6717 1.8135 1.8135 2.7873 2.7873 2.8227 2.8227 2.8692 2.8692 2.9329 2.9329 3.0380 3.0380 3.0667 3.0667 6.1362 6.1362 6.1758 6.1758 7.2401 7.2401 7.4029 7.4029 8.2800 8.2800 8.5618 8.5618 9.1164 9.1164 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 = 0.0000-0.5000-0.4993 ( 23040 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5175 -41.5175 -41.5155 -41.5155 -41.5139 -41.5139 -41.5124 -41.5124 -41.5097 -41.5097 -41.5095 -41.5095 -41.0896 -41.0896 -41.0862 -41.0862 -38.9868 -38.9868 -38.9846 -38.9846 -35.8445 -35.8445 -35.8417 -35.8417 -35.7965 -35.7965 -35.7961 -35.7961 -2.0939 -2.0939 -1.9538 -1.9538 -0.8484 -0.8484 -0.7376 -0.7376 -0.6491 -0.6491 -0.5731 -0.5731 -0.3443 -0.3443 -0.1716 -0.1716 0.6920 0.6920 1.0566 1.0566 1.7785 1.7785 1.9617 1.9617 2.7047 2.7047 2.7714 2.7714 2.8248 2.8248 2.9199 2.9199 3.0344 3.0344 3.0732 3.0732 6.2269 6.2269 6.2654 6.2654 7.6776 7.6776 8.1526 8.1526 8.2787 8.2787 9.0064 9.0064 9.3299 9.3299 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 = 0.2500-0.0004-0.0004 ( 23022 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5200 -41.5200 -41.5166 -41.5166 -41.5149 -41.5149 -41.5104 -41.5104 -41.5092 -41.5092 -41.5074 -41.5074 -41.0892 -41.0892 -41.0866 -41.0866 -38.9870 -38.9870 -38.9844 -38.9844 -35.8443 -35.8443 -35.8418 -35.8418 -35.7968 -35.7968 -35.7958 -35.7958 -2.8561 -2.8561 -1.7216 -1.7216 -1.3565 -1.3565 -1.2080 -1.2080 -0.6571 -0.6571 -0.4242 -0.4242 0.6454 0.6454 0.7365 0.7365 1.0816 1.0816 1.5753 1.5753 1.9070 1.9070 1.9974 1.9974 2.7383 2.7383 2.7858 2.7858 2.8812 2.8812 2.9579 2.9579 3.0420 3.0420 3.1807 3.1807 5.5491 5.5491 6.0609 6.0609 6.5680 6.5680 7.4841 7.4841 7.8190 7.8190 8.2215 8.2215 8.6769 8.6769 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 = 0.2500-0.0004 0.2497 ( 22988 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5190 -41.5190 -41.5168 -41.5168 -41.5145 -41.5145 -41.5108 -41.5108 -41.5096 -41.5096 -41.5078 -41.5078 -41.0879 -41.0879 -41.0879 -41.0879 -38.9862 -38.9862 -38.9852 -38.9852 -35.8433 -35.8433 -35.8428 -35.8428 -35.7968 -35.7968 -35.7958 -35.7958 -2.6840 -2.6840 -1.7050 -1.7050 -1.2445 -1.2445 -1.1957 -1.1957 -0.6226 -0.6226 -0.4296 -0.4296 0.2335 0.2335 0.7362 0.7362 0.9688 0.9688 1.1306 1.1306 1.9211 1.9211 2.0604 2.0604 2.7628 2.7628 2.7783 2.7783 2.8695 2.8695 2.9367 2.9367 3.0045 3.0045 3.1443 3.1443 5.8567 5.8567 6.1555 6.1555 7.0552 7.0552 7.2510 7.2510 7.8245 7.8245 8.1878 8.1879 9.1545 9.1546 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 = 0.2500-0.0004-0.5004 ( 23025 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5180 -41.5180 -41.5170 -41.5170 -41.5130 -41.5130 -41.5125 -41.5125 -41.5092 -41.5092 -41.5088 -41.5088 -41.0891 -41.0891 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -2.2333 -2.2333 -2.1620 -2.1620 -0.9996 -0.9996 -0.9409 -0.9409 -0.6451 -0.6451 -0.5701 -0.5701 0.1589 0.1589 0.2082 0.2082 0.9981 0.9981 1.2251 1.2251 1.6717 1.6717 1.8135 1.8135 2.7873 2.7873 2.8227 2.8227 2.8692 2.8692 2.9329 2.9329 3.0380 3.0380 3.0667 3.0667 6.1362 6.1362 6.1758 6.1758 7.2401 7.2401 7.4029 7.4029 8.2800 8.2800 8.5618 8.5618 9.1164 9.1164 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 = 0.2500-0.0004-0.2504 ( 22987 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5195 -41.5195 -41.5158 -41.5158 -41.5150 -41.5150 -41.5106 -41.5106 -41.5094 -41.5094 -41.5081 -41.5081 -41.0896 -41.0896 -41.0862 -41.0862 -38.9871 -38.9871 -38.9843 -38.9843 -35.8446 -35.8446 -35.8415 -35.8415 -35.7966 -35.7966 -35.7960 -35.7960 -2.6558 -2.6558 -1.8004 -1.8004 -1.2486 -1.2486 -1.1276 -1.1276 -0.7291 -0.7291 -0.3762 -0.3762 0.2213 0.2213 0.8359 0.8359 1.2318 1.2318 1.4698 1.4698 1.5248 1.5248 1.6564 1.6564 2.7547 2.7547 2.8290 2.8290 2.8848 2.8848 2.9579 2.9579 3.0242 3.0242 3.1494 3.1494 5.9836 5.9836 6.3601 6.3601 6.6115 6.6115 7.1330 7.1330 8.3538 8.3538 8.4874 8.4874 8.7938 8.7938 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 = 0.2500 0.2496-0.0007 ( 22988 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5190 -41.5190 -41.5168 -41.5168 -41.5145 -41.5145 -41.5108 -41.5108 -41.5096 -41.5096 -41.5078 -41.5078 -41.0879 -41.0879 -41.0879 -41.0879 -38.9862 -38.9862 -38.9852 -38.9852 -35.8433 -35.8433 -35.8428 -35.8428 -35.7968 -35.7968 -35.7958 -35.7958 -2.6840 -2.6840 -1.7050 -1.7050 -1.2445 -1.2445 -1.1957 -1.1957 -0.6226 -0.6226 -0.4296 -0.4296 0.2335 0.2335 0.7362 0.7362 0.9687 0.9687 1.1306 1.1306 1.9211 1.9211 2.0604 2.0604 2.7628 2.7628 2.7783 2.7783 2.8695 2.8695 2.9367 2.9367 3.0045 3.0045 3.1443 3.1443 5.8567 5.8567 6.1555 6.1555 7.0552 7.0552 7.2510 7.2510 7.8245 7.8245 8.1878 8.1879 9.1545 9.1546 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 = 0.2500 0.2496 0.2493 ( 23012 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5178 -41.5178 -41.5158 -41.5158 -41.5154 -41.5154 -41.5108 -41.5108 -41.5107 -41.5107 -41.5079 -41.5079 -41.0891 -41.0891 -41.0867 -41.0867 -38.9863 -38.9863 -38.9851 -38.9851 -35.8440 -35.8440 -35.8422 -35.8422 -35.7968 -35.7968 -35.7958 -35.7958 -2.5127 -2.5127 -1.5853 -1.5853 -1.2021 -1.2021 -1.1943 -1.1943 -0.4305 -0.4305 -0.4235 -0.4235 0.0796 0.0796 0.1493 0.1493 0.7262 0.7262 1.1882 1.1882 1.7947 1.7947 1.8822 1.8822 2.7507 2.7507 2.7766 2.7766 2.8626 2.8626 2.9207 2.9207 3.0211 3.0211 3.1540 3.1540 6.4509 6.4509 6.4864 6.4864 7.2328 7.2328 7.2666 7.2666 7.6343 7.6343 9.0553 9.0553 9.1012 9.1012 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 = 0.2500 0.2496-0.5007 ( 23004 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5172 -41.5172 -41.5158 -41.5158 -41.5133 -41.5133 -41.5130 -41.5130 -41.5100 -41.5100 -41.5091 -41.5091 -41.0896 -41.0896 -41.0862 -41.0862 -38.9868 -38.9868 -38.9846 -38.9846 -35.8445 -35.8445 -35.8417 -35.8417 -35.7965 -35.7965 -35.7961 -35.7961 -2.0847 -2.0847 -1.9780 -1.9780 -0.9541 -0.9541 -0.9471 -0.9471 -0.5987 -0.5987 -0.4431 -0.4431 -0.0913 -0.0913 0.2002 0.2002 0.5819 0.5819 0.9582 0.9582 1.2733 1.2733 1.7621 1.7621 2.7761 2.7761 2.8529 2.8529 2.8763 2.8763 2.9786 2.9786 3.0243 3.0243 3.1071 3.1071 6.6362 6.6362 6.7938 6.7938 7.5199 7.5199 7.5584 7.5584 8.7344 8.7344 9.0444 9.0444 9.2149 9.2149 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 = 0.2500 0.2496-0.2507 ( 23011 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5187 -41.5187 -41.5158 -41.5158 -41.5145 -41.5145 -41.5105 -41.5105 -41.5102 -41.5102 -41.5088 -41.5088 -41.0892 -41.0892 -41.0867 -41.0867 -38.9867 -38.9867 -38.9847 -38.9847 -35.8442 -35.8442 -35.8420 -35.8420 -35.7965 -35.7965 -35.7961 -35.7961 -2.4772 -2.4772 -1.7382 -1.7382 -1.1478 -1.1478 -1.1362 -1.1362 -0.5709 -0.5709 -0.5407 -0.5407 0.3751 0.3751 0.4314 0.4314 0.8057 0.8057 1.2971 1.2971 1.3717 1.3717 1.5863 1.5863 2.7877 2.7877 2.8523 2.8523 2.8922 2.8922 2.9540 2.9540 3.0194 3.0194 3.1276 3.1276 6.4530 6.4530 6.6450 6.6450 7.1109 7.1109 7.2860 7.2860 8.3353 8.3353 8.4821 8.4821 9.0076 9.0076 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 = 0.2500-0.5004 0.0004 ( 23025 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5180 -41.5180 -41.5170 -41.5170 -41.5130 -41.5130 -41.5125 -41.5125 -41.5092 -41.5092 -41.5088 -41.5088 -41.0891 -41.0891 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -2.2333 -2.2333 -2.1620 -2.1620 -0.9996 -0.9996 -0.9409 -0.9409 -0.6450 -0.6450 -0.5701 -0.5701 0.1589 0.1589 0.2082 0.2082 0.9981 0.9981 1.2250 1.2250 1.6717 1.6717 1.8135 1.8135 2.7873 2.7873 2.8227 2.8227 2.8692 2.8692 2.9329 2.9329 3.0380 3.0380 3.0667 3.0667 6.1362 6.1362 6.1758 6.1758 7.2401 7.2401 7.4029 7.4029 8.2801 8.2801 8.5617 8.5617 9.1164 9.1164 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 = 0.2500-0.5004 0.2504 ( 23004 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5172 -41.5172 -41.5158 -41.5158 -41.5133 -41.5133 -41.5130 -41.5130 -41.5100 -41.5100 -41.5091 -41.5091 -41.0896 -41.0896 -41.0862 -41.0862 -38.9868 -38.9868 -38.9846 -38.9846 -35.8445 -35.8445 -35.8417 -35.8417 -35.7965 -35.7965 -35.7961 -35.7961 -2.0847 -2.0847 -1.9780 -1.9780 -0.9541 -0.9541 -0.9471 -0.9471 -0.5987 -0.5987 -0.4431 -0.4431 -0.0913 -0.0913 0.2002 0.2002 0.5819 0.5819 0.9582 0.9582 1.2733 1.2733 1.7622 1.7622 2.7761 2.7761 2.8529 2.8529 2.8763 2.8763 2.9786 2.9786 3.0243 3.0243 3.1071 3.1071 6.6362 6.6362 6.7938 6.7938 7.5199 7.5199 7.5584 7.5584 8.7344 8.7344 9.0444 9.0444 9.2149 9.2149 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 = 0.2500-0.5004-0.4997 ( 22976 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5164 -41.5164 -41.5149 -41.5149 -41.5134 -41.5134 -41.5127 -41.5127 -41.5109 -41.5109 -41.5102 -41.5102 -41.0892 -41.0892 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -1.8961 -1.8961 -1.7780 -1.7780 -0.8266 -0.8266 -0.8155 -0.8155 -0.6446 -0.6446 -0.4285 -0.4285 -0.3084 -0.3084 -0.0501 -0.0501 0.3564 0.3564 0.7880 0.7880 1.1340 1.1340 1.3584 1.3584 2.8140 2.8140 2.8521 2.8521 2.8977 2.8977 2.9761 2.9761 3.0586 3.0586 3.1164 3.1164 7.1441 7.1441 7.1897 7.1897 8.0314 8.0314 8.5895 8.5895 8.7546 8.7546 8.9420 8.9420 9.5526 9.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5004-0.2497 ( 23000 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5169 -41.5169 -41.5169 -41.5169 -41.5124 -41.5124 -41.5124 -41.5124 -41.5099 -41.5099 -41.5099 -41.5099 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8432 -35.8432 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -2.0463 -2.0463 -2.0462 -2.0462 -0.9139 -0.9139 -0.9075 -0.9075 -0.5480 -0.5480 -0.5401 -0.5401 -0.0092 -0.0092 0.0054 0.0054 0.8928 0.8928 0.8970 0.8970 1.4093 1.4093 1.4354 1.4354 2.7628 2.7628 2.8313 2.8313 2.9194 2.9194 2.9442 2.9442 3.0681 3.0681 3.0945 3.0945 6.8301 6.8301 6.8536 6.8536 7.5721 7.5721 7.5791 7.5791 8.4978 8.4978 8.5012 8.5012 9.4501 9.4501 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 = 0.2500-0.2504 0.0000 ( 22987 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5195 -41.5195 -41.5158 -41.5158 -41.5150 -41.5150 -41.5106 -41.5106 -41.5095 -41.5095 -41.5081 -41.5081 -41.0896 -41.0896 -41.0862 -41.0862 -38.9871 -38.9871 -38.9843 -38.9843 -35.8446 -35.8446 -35.8415 -35.8415 -35.7966 -35.7966 -35.7960 -35.7960 -2.6558 -2.6558 -1.8004 -1.8004 -1.2486 -1.2486 -1.1276 -1.1276 -0.7291 -0.7291 -0.3762 -0.3762 0.2213 0.2213 0.8359 0.8359 1.2318 1.2318 1.4698 1.4698 1.5248 1.5248 1.6564 1.6564 2.7547 2.7547 2.8290 2.8290 2.8848 2.8848 2.9579 2.9579 3.0242 3.0242 3.1494 3.1494 5.9836 5.9836 6.3601 6.3601 6.6115 6.6115 7.1330 7.1330 8.3538 8.3538 8.4874 8.4874 8.7938 8.7938 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 = 0.2500-0.2504 0.2500 ( 23011 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5187 -41.5187 -41.5158 -41.5158 -41.5145 -41.5145 -41.5105 -41.5105 -41.5102 -41.5102 -41.5088 -41.5088 -41.0892 -41.0892 -41.0867 -41.0867 -38.9867 -38.9867 -38.9847 -38.9847 -35.8442 -35.8442 -35.8420 -35.8420 -35.7965 -35.7965 -35.7961 -35.7961 -2.4772 -2.4772 -1.7382 -1.7382 -1.1478 -1.1478 -1.1362 -1.1362 -0.5709 -0.5709 -0.5407 -0.5407 0.3751 0.3751 0.4314 0.4314 0.8057 0.8057 1.2970 1.2970 1.3717 1.3717 1.5863 1.5863 2.7877 2.7877 2.8523 2.8523 2.8922 2.8922 2.9540 2.9540 3.0194 3.0194 3.1276 3.1276 6.4530 6.4530 6.6450 6.6450 7.1109 7.1109 7.2860 7.2860 8.3353 8.3353 8.4821 8.4821 9.0076 9.0076 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 = 0.2500-0.2504-0.5000 ( 23000 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5169 -41.5169 -41.5169 -41.5169 -41.5124 -41.5124 -41.5124 -41.5124 -41.5099 -41.5099 -41.5099 -41.5099 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8432 -35.8432 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -2.0463 -2.0463 -2.0462 -2.0462 -0.9139 -0.9139 -0.9075 -0.9075 -0.5480 -0.5480 -0.5401 -0.5401 -0.0092 -0.0092 0.0054 0.0054 0.8928 0.8928 0.8970 0.8970 1.4093 1.4093 1.4354 1.4354 2.7628 2.7628 2.8313 2.8313 2.9194 2.9194 2.9442 2.9442 3.0681 3.0681 3.0945 3.0945 6.8301 6.8301 6.8536 6.8536 7.5721 7.5721 7.5791 7.5791 8.4978 8.4978 8.5012 8.5012 9.4500 9.4501 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 = 0.2500-0.2504-0.2500 ( 23011 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5187 -41.5187 -41.5158 -41.5158 -41.5145 -41.5145 -41.5105 -41.5105 -41.5102 -41.5102 -41.5088 -41.5088 -41.0892 -41.0892 -41.0867 -41.0867 -38.9867 -38.9867 -38.9847 -38.9847 -35.8442 -35.8442 -35.8420 -35.8420 -35.7965 -35.7965 -35.7961 -35.7961 -2.4772 -2.4772 -1.7382 -1.7382 -1.1478 -1.1478 -1.1362 -1.1362 -0.5709 -0.5709 -0.5407 -0.5407 0.3751 0.3751 0.4314 0.4314 0.8057 0.8057 1.2970 1.2970 1.3717 1.3717 1.5863 1.5863 2.7877 2.7877 2.8523 2.8523 2.8922 2.8922 2.9540 2.9540 3.0194 3.0194 3.1276 3.1276 6.4531 6.4531 6.6450 6.6450 7.1109 7.1109 7.2860 7.2860 8.3352 8.3352 8.4821 8.4821 9.0076 9.0076 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 =-0.5000 0.0007 0.0007 ( 22984 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5182 -41.5182 -41.5182 -41.5182 -41.5126 -41.5126 -41.5126 -41.5126 -41.5084 -41.5084 -41.5084 -41.5084 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8431 -35.8431 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -2.3401 -2.3401 -2.3401 -2.3401 -1.0439 -1.0439 -1.0438 -1.0438 -0.6475 -0.6475 -0.6474 -0.6474 0.5879 0.5879 0.5879 0.5879 1.4246 1.4246 1.4246 1.4246 1.5291 1.5291 1.5292 1.5292 2.8548 2.8548 2.8548 2.8548 2.9203 2.9203 2.9204 2.9204 3.0659 3.0659 3.0659 3.0659 5.8234 5.8234 5.8234 5.8234 7.3244 7.3244 7.3245 7.3245 8.1303 8.1303 8.1303 8.1303 9.0772 9.0772 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 =-0.5000 0.0007 0.2507 ( 23025 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5180 -41.5180 -41.5170 -41.5170 -41.5130 -41.5130 -41.5125 -41.5125 -41.5092 -41.5092 -41.5088 -41.5088 -41.0891 -41.0891 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -2.2333 -2.2333 -2.1620 -2.1620 -0.9996 -0.9996 -0.9409 -0.9409 -0.6450 -0.6450 -0.5701 -0.5701 0.1589 0.1589 0.2082 0.2082 0.9981 0.9981 1.2251 1.2251 1.6717 1.6717 1.8135 1.8135 2.7873 2.7873 2.8227 2.8227 2.8692 2.8692 2.9329 2.9329 3.0380 3.0380 3.0667 3.0667 6.1362 6.1362 6.1758 6.1758 7.2401 7.2401 7.4029 7.4029 8.2801 8.2801 8.5618 8.5618 9.1164 9.1164 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 =-0.5000 0.0007-0.4993 ( 23040 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5175 -41.5175 -41.5155 -41.5155 -41.5139 -41.5139 -41.5124 -41.5124 -41.5097 -41.5097 -41.5095 -41.5095 -41.0896 -41.0896 -41.0862 -41.0862 -38.9868 -38.9868 -38.9846 -38.9846 -35.8445 -35.8445 -35.8417 -35.8417 -35.7965 -35.7965 -35.7961 -35.7961 -2.0939 -2.0939 -1.9538 -1.9538 -0.8484 -0.8484 -0.7376 -0.7376 -0.6491 -0.6491 -0.5731 -0.5731 -0.3443 -0.3443 -0.1716 -0.1716 0.6920 0.6920 1.0566 1.0566 1.7785 1.7785 1.9617 1.9617 2.7047 2.7047 2.7714 2.7714 2.8248 2.8248 2.9199 2.9199 3.0344 3.0344 3.0732 3.0732 6.2269 6.2269 6.2654 6.2654 7.6776 7.6776 8.1526 8.1526 8.2787 8.2787 9.0064 9.0064 9.3331 9.3335 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 =-0.5000 0.2507 0.0004 ( 23025 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5180 -41.5180 -41.5170 -41.5170 -41.5130 -41.5130 -41.5125 -41.5125 -41.5092 -41.5092 -41.5088 -41.5088 -41.0891 -41.0891 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -2.2333 -2.2333 -2.1620 -2.1620 -0.9996 -0.9996 -0.9409 -0.9409 -0.6451 -0.6451 -0.5701 -0.5701 0.1589 0.1589 0.2082 0.2082 0.9981 0.9981 1.2251 1.2251 1.6717 1.6717 1.8135 1.8135 2.7873 2.7873 2.8227 2.8227 2.8692 2.8692 2.9329 2.9329 3.0380 3.0380 3.0667 3.0667 6.1362 6.1362 6.1758 6.1758 7.2401 7.2401 7.4029 7.4029 8.2800 8.2800 8.5618 8.5618 9.1164 9.1164 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 =-0.5000 0.2507 0.2504 ( 23004 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5172 -41.5172 -41.5158 -41.5158 -41.5133 -41.5133 -41.5130 -41.5130 -41.5100 -41.5100 -41.5091 -41.5091 -41.0896 -41.0896 -41.0862 -41.0862 -38.9868 -38.9868 -38.9846 -38.9846 -35.8445 -35.8445 -35.8417 -35.8417 -35.7965 -35.7965 -35.7961 -35.7961 -2.0847 -2.0847 -1.9780 -1.9780 -0.9541 -0.9541 -0.9471 -0.9471 -0.5987 -0.5987 -0.4431 -0.4431 -0.0913 -0.0913 0.2002 0.2002 0.5819 0.5819 0.9582 0.9582 1.2733 1.2733 1.7622 1.7622 2.7761 2.7761 2.8529 2.8529 2.8763 2.8763 2.9786 2.9786 3.0243 3.0243 3.1071 3.1071 6.6362 6.6362 6.7938 6.7938 7.5199 7.5199 7.5584 7.5584 8.7344 8.7344 9.0444 9.0444 9.2149 9.2149 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 =-0.5000 0.2507-0.4997 ( 22976 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5164 -41.5164 -41.5149 -41.5149 -41.5134 -41.5134 -41.5127 -41.5127 -41.5109 -41.5109 -41.5102 -41.5102 -41.0892 -41.0892 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -1.8961 -1.8961 -1.7780 -1.7780 -0.8266 -0.8266 -0.8155 -0.8155 -0.6446 -0.6446 -0.4285 -0.4285 -0.3084 -0.3084 -0.0501 -0.0501 0.3564 0.3564 0.7880 0.7880 1.1340 1.1340 1.3584 1.3584 2.8140 2.8140 2.8521 2.8521 2.8977 2.8977 2.9761 2.9761 3.0586 3.0586 3.1164 3.1164 7.1441 7.1441 7.1897 7.1897 8.0314 8.0314 8.5895 8.5895 8.7546 8.7546 8.9420 8.9420 9.5526 9.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2507-0.2497 ( 23000 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5169 -41.5169 -41.5169 -41.5169 -41.5124 -41.5124 -41.5124 -41.5124 -41.5099 -41.5099 -41.5099 -41.5099 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8432 -35.8432 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -2.0463 -2.0463 -2.0462 -2.0462 -0.9139 -0.9139 -0.9075 -0.9075 -0.5480 -0.5480 -0.5401 -0.5401 -0.0092 -0.0092 0.0054 0.0054 0.8928 0.8928 0.8970 0.8970 1.4093 1.4093 1.4353 1.4353 2.7628 2.7628 2.8313 2.8313 2.9194 2.9194 2.9442 2.9442 3.0681 3.0681 3.0945 3.0945 6.8301 6.8301 6.8536 6.8536 7.5721 7.5721 7.5791 7.5791 8.4978 8.4978 8.5012 8.5012 9.4500 9.4501 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 =-0.5000-0.4993 0.0014 ( 23040 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5175 -41.5175 -41.5155 -41.5155 -41.5139 -41.5139 -41.5124 -41.5124 -41.5097 -41.5097 -41.5095 -41.5095 -41.0896 -41.0896 -41.0862 -41.0862 -38.9868 -38.9868 -38.9846 -38.9846 -35.8445 -35.8445 -35.8417 -35.8417 -35.7965 -35.7965 -35.7961 -35.7961 -2.0939 -2.0939 -1.9538 -1.9538 -0.8484 -0.8484 -0.7376 -0.7376 -0.6491 -0.6491 -0.5731 -0.5731 -0.3443 -0.3443 -0.1716 -0.1716 0.6920 0.6920 1.0566 1.0566 1.7785 1.7785 1.9617 1.9617 2.7047 2.7047 2.7714 2.7714 2.8248 2.8248 2.9199 2.9199 3.0344 3.0344 3.0732 3.0732 6.2269 6.2269 6.2654 6.2654 7.6776 7.6776 8.1526 8.1526 8.2787 8.2787 9.0064 9.0064 9.3299 9.3299 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 =-0.5000-0.4993 0.2514 ( 22976 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5164 -41.5164 -41.5149 -41.5149 -41.5134 -41.5134 -41.5127 -41.5127 -41.5109 -41.5109 -41.5102 -41.5102 -41.0892 -41.0892 -41.0867 -41.0867 -38.9865 -38.9865 -38.9849 -38.9849 -35.8441 -35.8441 -35.8421 -35.8421 -35.7965 -35.7965 -35.7961 -35.7961 -1.8961 -1.8961 -1.7780 -1.7780 -0.8266 -0.8266 -0.8155 -0.8155 -0.6446 -0.6446 -0.4285 -0.4285 -0.3084 -0.3084 -0.0501 -0.0501 0.3564 0.3564 0.7880 0.7880 1.1340 1.1340 1.3584 1.3584 2.8140 2.8140 2.8521 2.8521 2.8977 2.8977 2.9761 2.9761 3.0586 3.0586 3.1164 3.1164 7.1441 7.1441 7.1897 7.1897 8.0314 8.0314 8.5895 8.5895 8.7546 8.7546 8.9420 8.9420 9.5526 9.5526 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 =-0.5000-0.4993-0.4986 ( 22880 PWs) bands (ev): -66.3688 -66.3688 -66.3686 -66.3686 -41.5138 -41.5138 -41.5138 -41.5138 -41.5135 -41.5135 -41.5135 -41.5135 -41.5119 -41.5119 -41.5119 -41.5119 -41.0879 -41.0879 -41.0879 -41.0879 -38.9858 -38.9858 -38.9856 -38.9856 -35.8431 -35.8431 -35.8430 -35.8430 -35.7964 -35.7964 -35.7962 -35.7962 -1.5792 -1.5792 -1.5791 -1.5791 -0.7429 -0.7429 -0.7429 -0.7429 -0.7209 -0.7209 -0.7209 -0.7209 0.0217 0.0217 0.0217 0.0217 0.4782 0.4782 0.4782 0.4782 0.5221 0.5221 0.5221 0.5221 2.8781 2.8781 2.8782 2.8782 2.9839 2.9839 2.9839 2.9839 3.1065 3.1065 3.1065 3.1065 8.5683 8.5683 8.5683 8.5683 8.5867 8.5867 8.5867 8.5867 9.4350 9.4350 9.4350 9.4350 9.9651 9.9679 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 4.0271 ev ! total energy = -510.21744426 Ry Harris-Foulkes estimate = -510.21744427 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.96680607 Ry hartree contribution = 176.38366086 Ry xc contribution = -78.15216820 Ry ewald contribution = -258.48213085 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li4RuH6.save init_run : 21.28s CPU 11.61s WALL ( 1 calls) electrons : 295.74s CPU 175.43s WALL ( 1 calls) Called by init_run: wfcinit : 20.11s CPU 10.88s WALL ( 1 calls) potinit : 0.53s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 251.80s CPU 152.53s WALL ( 9 calls) sum_band : 42.32s CPU 21.99s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.07s WALL ( 10 calls) newd : 1.28s CPU 0.71s WALL ( 10 calls) mix_rho : 0.16s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 2.02s CPU 1.05s WALL ( 684 calls) cegterg : 236.29s CPU 144.42s WALL ( 324 calls) Called by sum_band: sum_band:bec : 1.16s CPU 0.59s WALL ( 324 calls) addusdens : 0.34s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 169.52s CPU 94.79s WALL ( 1451 calls) s_psi : 13.16s CPU 7.79s WALL ( 1451 calls) g_psi : 0.62s CPU 0.35s WALL ( 1091 calls) cdiaghg : 23.71s CPU 19.49s WALL ( 1415 calls) cegterg:over : 12.47s CPU 9.56s WALL ( 1091 calls) cegterg:upda : 13.85s CPU 9.33s WALL ( 1091 calls) cegterg:last : 3.01s CPU 2.96s WALL ( 324 calls) cdiaghg:chol : 1.52s CPU 1.12s WALL ( 1415 calls) cdiaghg:inve : 0.86s CPU 0.76s WALL ( 1415 calls) cdiaghg:para : 1.55s CPU 1.37s WALL ( 2830 calls) Called by h_psi: h_psi:vloc : 135.08s CPU 74.53s WALL ( 1451 calls) h_psi:vnl : 32.34s CPU 19.13s WALL ( 1451 calls) add_vuspsi : 15.65s CPU 9.29s WALL ( 1451 calls) General routines calbec : 24.04s CPU 13.59s WALL ( 1775 calls) fft : 0.30s CPU 0.15s WALL ( 185 calls) fftw : 153.31s CPU 83.65s WALL ( 344232 calls) Parallel routines fft_scatter : 68.96s CPU 38.96s WALL ( 344417 calls) PWSCF : 5m27.27s CPU 3m23.99s WALL This run was terminated on: 19:47:36 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=