Program PWSCF v.5.4.0 starts on 24Mar2017 at 9:47:15 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 12 2987 2987 419 Max 46 46 13 2997 2997 426 Sum 3281 3281 881 215337 215337 30339 bravais-lattice index = 14 lattice parameter (alat) = 9.5023 a.u. unit-cell volume = 1525.1323 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 9.502298 celldm(2)= 1.109657 celldm(3)= 1.680873 celldm(4)= 0.302935 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.109657 0.000000 ) a(3) = ( 0.000000 0.509196 1.601890 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.901179 -0.286460 ) b(3) = ( 0.000000 0.000000 0.624262 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2080875), wk = 0.0266667 k( 3) = ( 0.0000000 0.1802359 -0.0572919), wk = 0.0266667 k( 4) = ( 0.0000000 0.1802359 0.1507956), wk = 0.0266667 k( 5) = ( 0.0000000 0.1802359 -0.2653794), wk = 0.0266667 k( 6) = ( 0.0000000 0.3604717 -0.1145838), wk = 0.0266667 k( 7) = ( 0.0000000 0.3604717 0.0935037), wk = 0.0266667 k( 8) = ( 0.0000000 0.3604717 -0.3226713), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.2080875), wk = 0.0533333 k( 11) = ( 0.2000000 0.1802359 -0.0572919), wk = 0.0533333 k( 12) = ( 0.2000000 0.1802359 0.1507956), wk = 0.0533333 k( 13) = ( 0.2000000 0.1802359 -0.2653794), wk = 0.0533333 k( 14) = ( 0.2000000 0.3604717 -0.1145838), wk = 0.0533333 k( 15) = ( 0.2000000 0.3604717 0.0935037), wk = 0.0533333 k( 16) = ( 0.2000000 0.3604717 -0.3226713), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.2080875), wk = 0.0533333 k( 19) = ( 0.4000000 0.1802359 -0.0572919), wk = 0.0533333 k( 20) = ( 0.4000000 0.1802359 0.1507956), wk = 0.0533333 k( 21) = ( 0.4000000 0.1802359 -0.2653794), wk = 0.0533333 k( 22) = ( 0.4000000 0.3604717 -0.1145838), wk = 0.0533333 k( 23) = ( 0.4000000 0.3604717 0.0935037), wk = 0.0533333 k( 24) = ( 0.4000000 0.3604717 -0.3226713), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 215337 G-vectors FFT dimensions: ( 64, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 760, 106) NL pseudopotentials 1.35 Mb ( 380, 232) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2988) G-vector shells 0.02 Mb ( 2988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.92 Mb ( 760, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.75 Mb ( 232, 2, 106) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.98137, renormalised to 88.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 26.1 secs total energy = -427.86491564 Ry Harris-Foulkes estimate = -431.48132414 Ry estimated scf accuracy < 4.85678688 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 3.2 total cpu time spent up to now is 48.4 secs total energy = -429.10795683 Ry Harris-Foulkes estimate = -431.78863597 Ry estimated scf accuracy < 5.59157921 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 3.0 total cpu time spent up to now is 62.9 secs total energy = -429.72832954 Ry Harris-Foulkes estimate = -429.84255188 Ry estimated scf accuracy < 0.34422989 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 4.1 total cpu time spent up to now is 84.2 secs total energy = -430.24865082 Ry Harris-Foulkes estimate = -430.27471510 Ry estimated scf accuracy < 0.16984203 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.3 secs total energy = -430.22778063 Ry Harris-Foulkes estimate = -430.25106338 Ry estimated scf accuracy < 0.11661531 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 109.3 secs total energy = -430.23345358 Ry Harris-Foulkes estimate = -430.23504191 Ry estimated scf accuracy < 0.04626612 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 121.0 secs total energy = -430.23105762 Ry Harris-Foulkes estimate = -430.23438778 Ry estimated scf accuracy < 0.03714750 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.7 secs total energy = -430.22761157 Ry Harris-Foulkes estimate = -430.23155853 Ry estimated scf accuracy < 0.02687902 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 1.5 total cpu time spent up to now is 145.0 secs total energy = -430.22705144 Ry Harris-Foulkes estimate = -430.22861841 Ry estimated scf accuracy < 0.01407130 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 2.7 total cpu time spent up to now is 158.3 secs total energy = -430.22448744 Ry Harris-Foulkes estimate = -430.22762155 Ry estimated scf accuracy < 0.00821495 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 4.3 total cpu time spent up to now is 174.5 secs total energy = -430.22584148 Ry Harris-Foulkes estimate = -430.22595434 Ry estimated scf accuracy < 0.00060939 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 6.5 total cpu time spent up to now is 196.6 secs total energy = -430.22626010 Ry Harris-Foulkes estimate = -430.22628398 Ry estimated scf accuracy < 0.00012652 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.9 total cpu time spent up to now is 209.2 secs total energy = -430.22624808 Ry Harris-Foulkes estimate = -430.22626569 Ry estimated scf accuracy < 0.00007417 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 3.8 total cpu time spent up to now is 225.1 secs total energy = -430.22625566 Ry Harris-Foulkes estimate = -430.22627049 Ry estimated scf accuracy < 0.00006700 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 236.9 secs total energy = -430.22624749 Ry Harris-Foulkes estimate = -430.22625757 Ry estimated scf accuracy < 0.00003276 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 253.9 secs total energy = -430.22625286 Ry Harris-Foulkes estimate = -430.22625431 Ry estimated scf accuracy < 0.00000497 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.7 total cpu time spent up to now is 269.6 secs total energy = -430.22625206 Ry Harris-Foulkes estimate = -430.22625482 Ry estimated scf accuracy < 0.00000625 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.2 total cpu time spent up to now is 284.2 secs total energy = -430.22625304 Ry Harris-Foulkes estimate = -430.22625335 Ry estimated scf accuracy < 0.00000057 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 303.0 secs total energy = -430.22625332 Ry Harris-Foulkes estimate = -430.22625338 Ry estimated scf accuracy < 0.00000026 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 1.0 total cpu time spent up to now is 314.8 secs total energy = -430.22625326 Ry Harris-Foulkes estimate = -430.22625334 Ry estimated scf accuracy < 0.00000015 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 332.2 secs total energy = -430.22625331 Ry Harris-Foulkes estimate = -430.22625332 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 343.9 secs total energy = -430.22625330 Ry Harris-Foulkes estimate = -430.22625331 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 363.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26891 PWs) bands (ev): -41.1528 -41.1528 -41.1477 -41.1477 -41.0670 -41.0670 -41.0616 -41.0616 -20.3473 -20.3473 -20.2957 -20.2957 -18.1962 -18.1962 -17.9111 -17.9111 -16.7047 -16.7047 -16.6468 -16.6468 -16.6331 -16.6331 -16.5888 -16.5888 -16.5516 -16.5516 -16.5361 -16.5361 -8.0654 -8.0654 -7.9278 -7.9278 -6.3419 -6.3419 -6.0037 -6.0037 -4.6112 -4.6112 -4.5642 -4.5642 -4.3669 -4.3669 -4.2304 -4.2304 -4.1977 -4.1977 -4.0406 -4.0406 -2.7285 -2.7285 -2.1343 -2.1343 -1.3242 -1.3242 -1.1922 -1.1922 -1.0766 -1.0766 -1.0067 -1.0067 -0.7867 -0.7867 -0.7474 -0.7474 -0.6560 -0.6560 -0.4771 -0.4771 -0.2921 -0.2921 -0.2444 -0.2444 -0.2355 -0.2355 -0.1148 -0.1148 -0.0240 -0.0240 0.3355 0.3355 0.3903 0.3903 0.4836 0.4836 0.5789 0.5789 0.6934 0.6934 5.3978 5.3978 6.5628 6.5628 8.2027 8.2027 8.8297 8.8297 8.9289 8.9289 9.1360 9.1360 9.2543 9.2543 9.7846 9.7846 9.9081 9.9081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2081 ( 26900 PWs) bands (ev): -41.1528 -41.1528 -41.1477 -41.1477 -41.0670 -41.0670 -41.0616 -41.0616 -20.3377 -20.3377 -20.3056 -20.3056 -18.1967 -18.1967 -17.9106 -17.9106 -16.6888 -16.6852 -16.6585 -16.6572 -16.6272 -16.6196 -16.6016 -16.5898 -16.5571 -16.5493 -16.5453 -16.5416 -8.0387 -8.0386 -7.9556 -7.9556 -6.3419 -6.3418 -6.0102 -6.0101 -4.6266 -4.5991 -4.5867 -4.5663 -4.3808 -4.3516 -4.2549 -4.2351 -4.1625 -4.1433 -4.0501 -4.0454 -2.7299 -2.7295 -2.1305 -2.1303 -1.2447 -1.2440 -1.1921 -1.1883 -1.0869 -1.0804 -0.9714 -0.9647 -0.8645 -0.8614 -0.6929 -0.6900 -0.6131 -0.6042 -0.5004 -0.4986 -0.4002 -0.3937 -0.2976 -0.2922 -0.2323 -0.2248 -0.1676 -0.1651 0.0584 0.0598 0.2533 0.2574 0.4313 0.4377 0.5016 0.5105 0.5755 0.5782 0.6572 0.6631 5.7130 5.7137 6.3155 6.3169 8.0446 8.0471 8.7320 8.7528 9.0103 9.0482 9.1879 9.2416 9.3798 9.4008 9.6632 9.7062 9.8747 9.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1802-0.0573 ( 26909 PWs) bands (ev): -41.1528 -41.1528 -41.1478 -41.1478 -41.0670 -41.0670 -41.0616 -41.0616 -20.3399 -20.3399 -20.2981 -20.2981 -18.1982 -18.1982 -17.9124 -17.9124 -16.7130 -16.7067 -16.6556 -16.6439 -16.6354 -16.6311 -16.5881 -16.5859 -16.5566 -16.5522 -16.5403 -16.5388 -8.0462 -8.0461 -7.9047 -7.9046 -6.3589 -6.3587 -6.0002 -5.9996 -4.6155 -4.5987 -4.5578 -4.5497 -4.3906 -4.3701 -4.2203 -4.1898 -4.1641 -4.1473 -4.0185 -4.0134 -2.7178 -2.7173 -2.1325 -2.1312 -1.3657 -1.3627 -1.1875 -1.1831 -1.0871 -1.0847 -0.9881 -0.9839 -0.8791 -0.8687 -0.7999 -0.7970 -0.5774 -0.5734 -0.5107 -0.5052 -0.3558 -0.3460 -0.2951 -0.2939 -0.2426 -0.2325 -0.1452 -0.1435 -0.0256 -0.0240 0.3452 0.3520 0.4029 0.4079 0.4781 0.4870 0.5635 0.5651 0.6776 0.6812 5.6703 5.6706 6.5825 6.5837 8.1267 8.1352 8.7495 8.8302 8.9183 9.0269 9.0682 9.0883 9.3008 9.3055 9.6971 9.7119 9.8031 9.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802 0.1508 ( 26929 PWs) bands (ev): -41.1528 -41.1528 -41.1478 -41.1478 -41.0670 -41.0670 -41.0616 -41.0616 -20.3371 -20.3371 -20.3010 -20.3010 -18.1987 -18.1987 -17.9120 -17.9120 -16.7039 -16.6951 -16.6683 -16.6620 -16.6229 -16.6194 -16.5996 -16.5873 -16.5590 -16.5498 -16.5415 -16.5382 -8.0239 -8.0238 -7.9281 -7.9279 -6.3589 -6.3587 -6.0052 -6.0047 -4.6148 -4.5888 -4.5765 -4.5531 -4.3356 -4.3095 -4.2479 -4.2283 -4.1604 -4.1558 -4.0433 -4.0262 -2.7094 -2.7090 -2.1348 -2.1336 -1.2565 -1.2529 -1.2169 -1.2165 -1.1134 -1.1121 -1.0367 -1.0314 -0.8140 -0.8135 -0.7830 -0.7811 -0.5805 -0.5770 -0.5250 -0.5213 -0.4321 -0.4224 -0.3130 -0.3002 -0.2318 -0.2243 -0.1436 -0.1384 0.0334 0.0367 0.2089 0.2152 0.4508 0.4549 0.4951 0.4995 0.5758 0.5783 0.6796 0.6831 5.8163 5.8166 6.4807 6.4826 8.0273 8.0359 8.8054 8.8330 9.0036 9.0573 9.0688 9.1570 9.3330 9.3664 9.6315 9.6551 9.7570 9.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802-0.2654 ( 26919 PWs) bands (ev): -41.1528 -41.1528 -41.1478 -41.1478 -41.0670 -41.0670 -41.0616 -41.0616 -20.3279 -20.3279 -20.3103 -20.3103 -18.1990 -18.1990 -17.9118 -17.9118 -16.6951 -16.6898 -16.6612 -16.6553 -16.6319 -16.6194 -16.6004 -16.5909 -16.5573 -16.5523 -16.5475 -16.5453 -8.0064 -8.0063 -7.9463 -7.9462 -6.3575 -6.3572 -6.0075 -6.0068 -4.6181 -4.5975 -4.5751 -4.5602 -4.3880 -4.3583 -4.2367 -4.2072 -4.1441 -4.1259 -4.0089 -3.9957 -2.7121 -2.7119 -2.1299 -2.1286 -1.2892 -1.2858 -1.2005 -1.1988 -1.0186 -1.0175 -0.9612 -0.9571 -0.9369 -0.9350 -0.8171 -0.8158 -0.6527 -0.6505 -0.4758 -0.4672 -0.4071 -0.4025 -0.3014 -0.2951 -0.2594 -0.2508 -0.1878 -0.1853 0.0671 0.0675 0.2276 0.2286 0.4454 0.4469 0.5359 0.5417 0.5682 0.5700 0.6404 0.6429 6.0277 6.0289 6.3056 6.3065 8.0333 8.0385 8.6348 8.6870 8.9599 9.0135 9.1722 9.2846 9.3299 9.4056 9.4774 9.5703 9.8175 9.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605-0.1146 ( 26937 PWs) bands (ev): -41.1528 -41.1528 -41.1478 -41.1478 -41.0670 -41.0670 -41.0616 -41.0616 -20.3230 -20.3230 -20.3069 -20.3069 -18.2015 -18.2015 -17.9146 -17.9146 -16.7219 -16.7186 -16.6530 -16.6467 -16.6357 -16.6314 -16.5884 -16.5859 -16.5608 -16.5547 -16.5470 -16.5438 -8.0122 -8.0121 -7.8696 -7.8696 -6.3868 -6.3867 -5.9942 -5.9938 -4.6128 -4.6025 -4.5461 -4.5405 -4.4069 -4.3947 -4.1586 -4.1466 -4.0653 -4.0558 -3.9914 -3.9900 -2.6824 -2.6821 -2.1396 -2.1388 -1.3628 -1.3609 -1.2842 -1.2831 -1.1275 -1.1265 -0.9685 -0.9659 -0.9369 -0.9357 -0.7977 -0.7967 -0.7265 -0.7130 -0.5095 -0.4948 -0.4027 -0.3933 -0.3122 -0.3003 -0.2666 -0.2655 -0.1957 -0.1941 0.0103 0.0114 0.3176 0.3207 0.4271 0.4282 0.5446 0.5532 0.5579 0.5622 0.6322 0.6354 6.1884 6.1889 6.5796 6.5804 8.0273 8.0321 8.7301 8.7535 8.8772 8.9227 8.9677 9.0394 9.3722 9.3795 9.6176 9.6282 9.7524 9.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605 0.0935 ( 26977 PWs) bands (ev): -41.1528 -41.1528 -41.1478 -41.1478 -41.0670 -41.0670 -41.0616 -41.0616 -20.3285 -20.3285 -20.3013 -20.3013 -18.2022 -18.2022 -17.9141 -17.9141 -16.7143 -16.7088 -16.6745 -16.6675 -16.6264 -16.6212 -16.5941 -16.5858 -16.5604 -16.5523 -16.5433 -16.5393 -7.9848 -7.9846 -7.8989 -7.8987 -6.3853 -6.3852 -5.9986 -5.9984 -4.6080 -4.5959 -4.5557 -4.5393 -4.3341 -4.3243 -4.2242 -4.2053 -4.0723 -4.0699 -3.9991 -3.9961 -2.6779 -2.6779 -2.1409 -2.1400 -1.3533 -1.3529 -1.2300 -1.2297 -1.0823 -1.0801 -1.0661 -1.0629 -0.9103 -0.9071 -0.8770 -0.8759 -0.6356 -0.6237 -0.5200 -0.5089 -0.4235 -0.4119 -0.3377 -0.3286 -0.2209 -0.2180 -0.1615 -0.1607 0.0048 0.0086 0.1761 0.1824 0.4276 0.4287 0.5573 0.5584 0.5761 0.5792 0.6872 0.6882 6.2000 6.2002 6.5927 6.5940 8.0051 8.0114 8.7771 8.8483 8.9474 8.9799 9.0582 9.1282 9.3285 9.4013 9.4349 9.4820 9.5358 9.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605-0.3227 ( 26966 PWs) bands (ev): -41.1528 -41.1528 -41.1478 -41.1478 -41.0670 -41.0670 -41.0616 -41.0616 -20.3206 -20.3206 -20.3093 -20.3093 -18.2024 -18.2024 -17.9140 -17.9140 -16.7090 -16.7075 -16.6697 -16.6635 -16.6284 -16.6207 -16.5980 -16.5876 -16.5565 -16.5550 -16.5498 -16.5418 -7.9704 -7.9703 -7.9138 -7.9136 -6.3844 -6.3842 -6.0002 -5.9996 -4.6095 -4.5984 -4.5582 -4.5451 -4.3642 -4.3478 -4.2139 -4.1868 -4.0709 -4.0563 -3.9886 -3.9716 -2.6719 -2.6718 -2.1405 -2.1399 -1.3555 -1.3548 -1.2155 -1.2135 -1.0732 -1.0717 -1.0239 -1.0213 -0.9682 -0.9626 -0.9140 -0.9131 -0.6062 -0.6014 -0.5406 -0.5360 -0.3896 -0.3811 -0.3528 -0.3459 -0.2369 -0.2312 -0.1867 -0.1859 0.0379 0.0413 0.1756 0.1809 0.4329 0.4343 0.5631 0.5640 0.5983 0.6024 0.6503 0.6552 6.3788 6.3798 6.4496 6.4501 8.0075 8.0129 8.6542 8.7415 8.8776 8.9239 9.0566 9.2034 9.3110 9.3458 9.4223 9.4625 9.6673 9.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 26887 PWs) bands (ev): -41.1524 -41.1524 -41.1482 -41.1482 -41.0665 -41.0665 -41.0621 -41.0621 -20.3320 -20.3320 -20.2898 -20.2898 -18.1706 -18.1706 -17.9403 -17.9403 -16.7013 -16.6982 -16.6554 -16.6508 -16.6367 -16.6277 -16.6064 -16.6027 -16.5760 -16.5714 -16.5578 -16.5555 -8.0428 -8.0428 -7.9213 -7.9213 -6.3197 -6.3192 -6.0486 -6.0485 -4.4684 -4.4477 -4.4135 -4.4072 -4.3325 -4.3218 -4.2351 -4.2139 -4.1883 -4.1695 -4.0662 -4.0238 -2.6917 -2.6911 -2.2248 -2.2245 -1.4437 -1.4381 -1.2723 -1.2720 -1.1678 -1.1672 -0.9918 -0.9858 -0.8177 -0.8113 -0.7187 -0.7177 -0.6116 -0.6077 -0.5008 -0.4928 -0.4709 -0.4677 -0.3602 -0.3534 -0.2536 -0.2525 -0.1782 -0.1767 0.1000 0.1028 0.3815 0.3846 0.4232 0.4300 0.4937 0.5006 0.6104 0.6111 0.6916 0.6927 5.7309 5.7313 6.5175 6.5178 8.3178 8.3210 8.7720 8.8398 8.8662 8.9460 9.1214 9.1315 9.1997 9.2317 9.3766 9.5015 9.7161 9.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2081 ( 26907 PWs) bands (ev): -41.1524 -41.1524 -41.1482 -41.1482 -41.0665 -41.0665 -41.0621 -41.0621 -20.3241 -20.3241 -20.2979 -20.2979 -18.1712 -18.1712 -17.9399 -17.9399 -16.6898 -16.6868 -16.6652 -16.6578 -16.6332 -16.6199 -16.6133 -16.5960 -16.5812 -16.5697 -16.5645 -16.5612 -8.0203 -8.0203 -7.9469 -7.9469 -6.3188 -6.3184 -6.0532 -6.0531 -4.4886 -4.4616 -4.4407 -4.4185 -4.3244 -4.2887 -4.2309 -4.2048 -4.1552 -4.1341 -4.0625 -4.0524 -2.6974 -2.6961 -2.2231 -2.2228 -1.3274 -1.3244 -1.2342 -1.2328 -1.1540 -1.1502 -1.0480 -1.0448 -0.8896 -0.8836 -0.7482 -0.7459 -0.6241 -0.6187 -0.5619 -0.5489 -0.4360 -0.4224 -0.3723 -0.3662 -0.2604 -0.2581 -0.1992 -0.1977 0.1710 0.1733 0.3225 0.3279 0.4669 0.4709 0.5098 0.5160 0.6053 0.6087 0.6508 0.6554 5.9705 5.9710 6.3862 6.3867 8.1251 8.1374 8.7452 8.7728 8.9336 8.9932 9.0981 9.1339 9.3152 9.3602 9.5115 9.5791 9.6701 9.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802-0.0573 ( 26932 PWs) bands (ev): -41.1523 -41.1523 -41.1482 -41.1482 -41.0665 -41.0665 -41.0621 -41.0621 -20.3255 -20.3255 -20.2914 -20.2914 -18.1721 -18.1721 -17.9411 -17.9411 -16.7083 -16.7011 -16.6609 -16.6508 -16.6394 -16.6290 -16.6063 -16.5974 -16.5794 -16.5741 -16.5620 -16.5587 -8.0233 -8.0233 -7.8997 -7.8996 -6.3342 -6.3337 -6.0460 -6.0458 -4.4731 -4.4409 -4.4067 -4.3976 -4.3496 -4.3156 -4.2152 -4.1890 -4.1608 -4.1314 -4.0353 -4.0040 -2.6791 -2.6784 -2.2148 -2.2139 -1.4478 -1.4427 -1.2209 -1.2191 -1.1498 -1.1472 -1.0125 -1.0024 -0.9010 -0.8946 -0.8143 -0.8090 -0.6280 -0.6256 -0.5656 -0.5569 -0.4351 -0.4301 -0.3932 -0.3868 -0.2929 -0.2897 -0.1548 -0.1532 0.0936 0.0964 0.3853 0.3930 0.4472 0.4536 0.4928 0.4980 0.5933 0.5963 0.6662 0.6687 5.9569 5.9574 6.5528 6.5545 8.2535 8.2609 8.7382 8.7963 8.8821 8.9844 9.0151 9.0362 9.2532 9.2946 9.4115 9.4360 9.5765 9.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802 0.1508 ( 26928 PWs) bands (ev): -41.1523 -41.1523 -41.1482 -41.1482 -41.0665 -41.0665 -41.0621 -41.0621 -20.3232 -20.3232 -20.2938 -20.2937 -18.1727 -18.1726 -17.9408 -17.9407 -16.7026 -16.6942 -16.6675 -16.6637 -16.6278 -16.6209 -16.6136 -16.5990 -16.5844 -16.5723 -16.5620 -16.5587 -8.0048 -8.0048 -7.9204 -7.9203 -6.3335 -6.3331 -6.0497 -6.0494 -4.4645 -4.4500 -4.4309 -4.4080 -4.3035 -4.2742 -4.2245 -4.1995 -4.1543 -4.1327 -4.0389 -4.0230 -2.6769 -2.6762 -2.2169 -2.2158 -1.3643 -1.3599 -1.2889 -1.2880 -1.1534 -1.1510 -1.0370 -1.0305 -0.8604 -0.8525 -0.8037 -0.7972 -0.6780 -0.6696 -0.5579 -0.5487 -0.4641 -0.4569 -0.3981 -0.3858 -0.2765 -0.2718 -0.1485 -0.1462 0.1438 0.1466 0.2802 0.2872 0.4679 0.4698 0.5036 0.5069 0.6110 0.6129 0.6717 0.6739 6.0618 6.0625 6.5072 6.5086 8.1368 8.1472 8.7590 8.7984 8.9437 8.9832 9.0312 9.1040 9.2290 9.2851 9.4076 9.4985 9.5540 9.5806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802-0.2654 ( 26926 PWs) bands (ev): -41.1523 -41.1523 -41.1482 -41.1482 -41.0665 -41.0665 -41.0621 -41.0621 -20.3157 -20.3157 -20.3014 -20.3014 -18.1729 -18.1728 -17.9407 -17.9407 -16.6962 -16.6900 -16.6675 -16.6594 -16.6377 -16.6218 -16.6102 -16.5953 -16.5806 -16.5742 -16.5679 -16.5652 -7.9893 -7.9893 -7.9374 -7.9373 -6.3321 -6.3317 -6.0512 -6.0508 -4.4877 -4.4618 -4.4357 -4.4104 -4.3127 -4.2943 -4.2193 -4.1849 -4.1361 -4.1134 -4.0244 -4.0141 -2.6737 -2.6730 -2.2128 -2.2117 -1.3263 -1.3234 -1.2417 -1.2397 -1.1386 -1.1371 -1.0300 -1.0270 -0.9608 -0.9523 -0.8170 -0.8144 -0.7156 -0.7113 -0.5473 -0.5429 -0.4343 -0.4289 -0.4130 -0.4110 -0.2642 -0.2608 -0.1809 -0.1790 0.1665 0.1697 0.3050 0.3072 0.4803 0.4859 0.5224 0.5273 0.6003 0.6021 0.6333 0.6350 6.2193 6.2198 6.4025 6.4036 8.1468 8.1562 8.6661 8.7029 8.9147 8.9637 9.0403 9.0668 9.2663 9.3437 9.4244 9.4807 9.5874 9.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605-0.1146 ( 26932 PWs) bands (ev): -41.1523 -41.1523 -41.1483 -41.1483 -41.0665 -41.0665 -41.0621 -41.0621 -20.3111 -20.3111 -20.2979 -20.2979 -18.1746 -18.1746 -17.9424 -17.9424 -16.7165 -16.7126 -16.6607 -16.6565 -16.6379 -16.6332 -16.6042 -16.5925 -16.5864 -16.5786 -16.5676 -16.5644 -7.9895 -7.9894 -7.8668 -7.8668 -6.3578 -6.3576 -6.0420 -6.0416 -4.4729 -4.4547 -4.3977 -4.3897 -4.3570 -4.3395 -4.1680 -4.1606 -4.0587 -4.0433 -3.9982 -3.9841 -2.6412 -2.6405 -2.2054 -2.2048 -1.3969 -1.3941 -1.2578 -1.2555 -1.1364 -1.1331 -1.0486 -1.0440 -0.9879 -0.9848 -0.8380 -0.8329 -0.8107 -0.7990 -0.6384 -0.6233 -0.4763 -0.4731 -0.4121 -0.4032 -0.2460 -0.2436 -0.1682 -0.1651 0.0999 0.1033 0.3784 0.3816 0.4665 0.4713 0.5271 0.5313 0.5843 0.5871 0.6252 0.6273 6.3716 6.3723 6.5962 6.5977 8.1888 8.1938 8.6853 8.7499 8.8355 8.9092 8.9399 9.0038 9.2123 9.2522 9.3810 9.4504 9.4971 9.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605 0.0935 ( 26929 PWs) bands (ev): -41.1523 -41.1523 -41.1483 -41.1483 -41.0665 -41.0665 -41.0621 -41.0621 -20.3156 -20.3156 -20.2934 -20.2934 -18.1752 -18.1752 -17.9420 -17.9420 -16.7117 -16.7062 -16.6741 -16.6684 -16.6299 -16.6235 -16.6096 -16.5966 -16.5886 -16.5772 -16.5637 -16.5615 -7.9665 -7.9664 -7.8918 -7.8917 -6.3562 -6.3561 -6.0453 -6.0449 -4.4644 -4.4505 -4.4176 -4.4037 -4.2930 -4.2826 -4.2021 -4.1957 -4.0740 -4.0506 -3.9985 -3.9805 -2.6380 -2.6377 -2.2080 -2.2072 -1.4114 -1.4089 -1.2593 -1.2566 -1.1567 -1.1531 -1.0772 -1.0744 -0.9799 -0.9751 -0.8720 -0.8661 -0.7261 -0.7178 -0.5708 -0.5609 -0.5092 -0.4963 -0.4500 -0.4365 -0.2331 -0.2314 -0.1360 -0.1326 0.1188 0.1228 0.2527 0.2593 0.4479 0.4518 0.5446 0.5487 0.6064 0.6105 0.6711 0.6725 6.3720 6.3728 6.6072 6.6089 8.1626 8.1715 8.7335 8.8027 8.9059 8.9558 8.9952 9.0698 9.1575 9.1894 9.2267 9.2604 9.5315 9.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605-0.3227 ( 26929 PWs) bands (ev): -41.1523 -41.1523 -41.1483 -41.1483 -41.0665 -41.0665 -41.0621 -41.0621 -20.3092 -20.3092 -20.2999 -20.2999 -18.1754 -18.1753 -17.9420 -17.9420 -16.7077 -16.7054 -16.6724 -16.6662 -16.6338 -16.6231 -16.6091 -16.5973 -16.5851 -16.5777 -16.5703 -16.5625 -7.9536 -7.9536 -7.9058 -7.9057 -6.3553 -6.3551 -6.0463 -6.0458 -4.4766 -4.4632 -4.4149 -4.4041 -4.3003 -4.2930 -4.2027 -4.1795 -4.0611 -4.0417 -3.9929 -3.9783 -2.6299 -2.6296 -2.2054 -2.2048 -1.3706 -1.3691 -1.2832 -1.2820 -1.1408 -1.1387 -1.1174 -1.1132 -0.9461 -0.9400 -0.8987 -0.8941 -0.6959 -0.6887 -0.6467 -0.6422 -0.4757 -0.4689 -0.4566 -0.4508 -0.2169 -0.2148 -0.1597 -0.1564 0.1315 0.1360 0.2649 0.2698 0.4557 0.4594 0.5449 0.5481 0.6150 0.6190 0.6479 0.6515 6.4946 6.4954 6.5271 6.5274 8.1813 8.1903 8.6771 8.7310 8.8603 8.8931 8.9638 9.0238 9.1558 9.2179 9.2789 9.3325 9.5178 9.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 26886 PWs) bands (ev): -41.1511 -41.1511 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.3017 -20.3017 -20.2853 -20.2853 -18.1025 -18.1024 -18.0147 -18.0146 -16.6946 -16.6904 -16.6768 -16.6709 -16.6427 -16.6355 -16.6224 -16.6192 -16.6034 -16.6025 -16.5858 -16.5854 -7.9868 -7.9868 -7.9345 -7.9345 -6.2516 -6.2510 -6.1495 -6.1492 -4.3795 -4.3392 -4.3118 -4.2681 -4.1920 -4.1533 -4.1179 -4.0607 -4.0285 -4.0139 -4.0123 -4.0028 -2.5854 -2.5851 -2.4142 -2.4141 -1.5211 -1.5176 -1.4297 -1.4283 -1.3656 -1.3651 -1.1935 -1.1932 -0.8726 -0.8674 -0.7935 -0.7914 -0.6685 -0.6600 -0.5744 -0.5621 -0.5141 -0.5063 -0.4420 -0.4278 -0.2653 -0.2631 -0.2278 -0.2265 0.3115 0.3139 0.4297 0.4314 0.4737 0.4757 0.5306 0.5310 0.6721 0.6730 0.6902 0.6913 6.3166 6.3170 6.5036 6.5037 8.4873 8.4915 8.6470 8.6749 8.8104 8.8699 8.8986 8.9189 9.1231 9.1479 9.3809 9.4761 9.5613 9.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2081 ( 26903 PWs) bands (ev): -41.1511 -41.1511 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2985 -20.2985 -20.2884 -20.2884 -18.1029 -18.1029 -18.0147 -18.0147 -16.6950 -16.6924 -16.6843 -16.6776 -16.6401 -16.6305 -16.6258 -16.6184 -16.5976 -16.5945 -16.5862 -16.5852 -7.9798 -7.9798 -7.9482 -7.9481 -6.2496 -6.2492 -6.1497 -6.1496 -4.3539 -4.3472 -4.3057 -4.2916 -4.1780 -4.1571 -4.1325 -4.0936 -4.0140 -4.0002 -3.9943 -3.9798 -2.5952 -2.5944 -2.4223 -2.4222 -1.4877 -1.4850 -1.4311 -1.4297 -1.2750 -1.2719 -1.1880 -1.1858 -0.9328 -0.9296 -0.8857 -0.8840 -0.5991 -0.5897 -0.5684 -0.5655 -0.5256 -0.5232 -0.4721 -0.4589 -0.2859 -0.2807 -0.2461 -0.2445 0.3536 0.3562 0.4183 0.4224 0.4917 0.4946 0.5288 0.5313 0.6637 0.6652 0.6706 0.6720 6.4270 6.4275 6.5270 6.5275 8.4052 8.4401 8.6357 8.6727 8.7587 8.7849 8.8622 8.9121 9.1887 9.2479 9.3471 9.4134 9.5788 9.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802-0.0573 ( 26912 PWs) bands (ev): -41.1511 -41.1511 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2978 -20.2978 -20.2846 -20.2846 -18.1030 -18.1029 -18.0148 -18.0148 -16.7002 -16.6931 -16.6793 -16.6746 -16.6449 -16.6375 -16.6282 -16.6215 -16.6034 -16.6013 -16.5890 -16.5874 -7.9673 -7.9673 -7.9148 -7.9147 -6.2601 -6.2597 -6.1514 -6.1511 -4.3741 -4.3552 -4.2889 -4.2646 -4.1742 -4.1544 -4.0965 -4.0632 -4.0077 -3.9981 -3.9821 -3.9773 -2.5698 -2.5690 -2.3988 -2.3983 -1.4857 -1.4825 -1.3735 -1.3718 -1.3202 -1.3162 -1.1872 -1.1864 -0.9634 -0.9567 -0.9064 -0.9029 -0.7201 -0.7145 -0.6241 -0.6185 -0.5270 -0.5250 -0.4962 -0.4942 -0.2503 -0.2498 -0.1823 -0.1817 0.3023 0.3065 0.4152 0.4207 0.5002 0.5064 0.5309 0.5345 0.6471 0.6497 0.6627 0.6646 6.4481 6.4486 6.5712 6.5729 8.4699 8.5056 8.6387 8.6734 8.7801 8.8080 8.9076 8.9557 9.0984 9.1519 9.3004 9.3702 9.4348 9.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802 0.1508 ( 26917 PWs) bands (ev): -41.1511 -41.1511 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2969 -20.2969 -20.2854 -20.2854 -18.1033 -18.1033 -18.0148 -18.0147 -16.7007 -16.6947 -16.6812 -16.6766 -16.6434 -16.6327 -16.6236 -16.6190 -16.6069 -16.6035 -16.5895 -16.5872 -7.9612 -7.9612 -7.9249 -7.9249 -6.2587 -6.2584 -6.1519 -6.1516 -4.3691 -4.3625 -4.3013 -4.2861 -4.1611 -4.1499 -4.0815 -4.0531 -4.0065 -3.9837 -3.9746 -3.9618 -2.5756 -2.5750 -2.4061 -2.4053 -1.4973 -1.4948 -1.4323 -1.4308 -1.2990 -1.2960 -1.1997 -1.1963 -0.9369 -0.9321 -0.8463 -0.8429 -0.7138 -0.7068 -0.6754 -0.6685 -0.5134 -0.5069 -0.4920 -0.4859 -0.2519 -0.2510 -0.1860 -0.1854 0.3185 0.3202 0.3799 0.3852 0.4902 0.4940 0.5314 0.5336 0.6598 0.6622 0.6731 0.6749 6.4922 6.4932 6.5921 6.5942 8.4508 8.4824 8.6272 8.6728 8.7257 8.7655 8.8243 8.8727 9.0588 9.1006 9.2427 9.2836 9.5832 9.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802-0.2654 ( 26930 PWs) bands (ev): -41.1511 -41.1511 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2939 -20.2939 -20.2884 -20.2884 -18.1034 -18.1034 -18.0148 -18.0148 -16.7008 -16.6960 -16.6854 -16.6804 -16.6435 -16.6359 -16.6269 -16.6201 -16.5960 -16.5938 -16.5905 -16.5892 -7.9554 -7.9554 -7.9336 -7.9336 -6.2577 -6.2573 -6.1517 -6.1514 -4.3616 -4.3469 -4.2947 -4.2872 -4.1721 -4.1480 -4.0967 -4.0815 -3.9997 -3.9821 -3.9749 -3.9623 -2.5692 -2.5688 -2.3990 -2.3984 -1.4657 -1.4648 -1.3787 -1.3766 -1.2519 -1.2494 -1.1877 -1.1874 -1.0401 -1.0352 -0.9335 -0.9311 -0.6797 -0.6739 -0.6031 -0.5952 -0.5552 -0.5504 -0.5275 -0.5194 -0.2523 -0.2511 -0.2043 -0.2042 0.3372 0.3423 0.4038 0.4055 0.4992 0.5020 0.5295 0.5335 0.6473 0.6504 0.6584 0.6598 6.5522 6.5528 6.5947 6.5962 8.4569 8.4859 8.6148 8.6571 8.7299 8.8162 8.8575 8.9115 9.0638 9.0901 9.2192 9.2554 9.5718 9.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605-0.1146 ( 26932 PWs) bands (ev): -41.1510 -41.1510 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2900 -20.2900 -20.2849 -20.2849 -18.1038 -18.1038 -18.0150 -18.0150 -16.7059 -16.7015 -16.6846 -16.6822 -16.6451 -16.6432 -16.6330 -16.6289 -16.6009 -16.5984 -16.5937 -16.5922 -7.9350 -7.9350 -7.8839 -7.8839 -6.2739 -6.2737 -6.1546 -6.1542 -4.3669 -4.3602 -4.2852 -4.2776 -4.1441 -4.1209 -4.1076 -4.0856 -3.9454 -3.9391 -3.9252 -3.9210 -2.5350 -2.5340 -2.3750 -2.3742 -1.3854 -1.3843 -1.2977 -1.2971 -1.2392 -1.2373 -1.1817 -1.1774 -1.0914 -1.0860 -1.0391 -1.0336 -0.8505 -0.8446 -0.7920 -0.7882 -0.5944 -0.5923 -0.5654 -0.5560 -0.1784 -0.1774 -0.1379 -0.1361 0.2791 0.2851 0.4009 0.4061 0.5175 0.5215 0.5303 0.5333 0.6286 0.6301 0.6446 0.6455 6.6613 6.6619 6.6900 6.6915 8.5551 8.5772 8.6460 8.7149 8.7832 8.8496 8.9014 8.9184 8.9576 8.9987 9.1179 9.1615 9.2803 9.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605 0.0935 ( 26917 PWs) bands (ev): -41.1510 -41.1510 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2917 -20.2917 -20.2831 -20.2831 -18.1041 -18.1040 -18.0150 -18.0149 -16.7060 -16.7013 -16.6855 -16.6830 -16.6417 -16.6351 -16.6267 -16.6238 -16.6128 -16.6073 -16.5943 -16.5918 -7.9264 -7.9264 -7.8947 -7.8947 -6.2727 -6.2725 -6.1551 -6.1547 -4.3804 -4.3649 -4.3143 -4.2991 -4.1244 -4.1068 -4.0465 -4.0361 -3.9615 -3.9452 -3.9321 -3.9195 -2.5364 -2.5355 -2.3785 -2.3775 -1.4484 -1.4458 -1.3673 -1.3659 -1.3022 -1.3006 -1.2296 -1.2261 -1.0001 -0.9936 -0.9158 -0.9131 -0.8681 -0.8584 -0.8130 -0.8055 -0.5586 -0.5563 -0.5329 -0.5305 -0.1843 -0.1828 -0.1265 -0.1234 0.2968 0.2998 0.3553 0.3596 0.5044 0.5080 0.5468 0.5509 0.6314 0.6346 0.6464 0.6490 6.6635 6.6640 6.6952 6.6972 8.5226 8.5748 8.6340 8.6604 8.7184 8.7609 8.8105 8.8391 8.9782 9.0345 9.1201 9.1645 9.4264 9.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3605-0.3227 ( 26899 PWs) bands (ev): -41.1510 -41.1510 -41.1495 -41.1495 -41.0651 -41.0651 -41.0634 -41.0634 -20.2892 -20.2892 -20.2856 -20.2856 -18.1042 -18.1041 -18.0150 -18.0149 -16.7060 -16.7029 -16.6876 -16.6836 -16.6445 -16.6393 -16.6272 -16.6239 -16.6060 -16.6017 -16.5948 -16.5913 -7.9212 -7.9212 -7.9018 -7.9017 -6.2720 -6.2717 -6.1550 -6.1546 -4.3782 -4.3572 -4.3097 -4.2935 -4.1338 -4.1177 -4.0554 -4.0508 -3.9568 -3.9385 -3.9315 -3.9172 -2.5296 -2.5288 -2.3728 -2.3718 -1.4109 -1.4086 -1.3509 -1.3472 -1.3191 -1.3148 -1.2169 -1.2139 -1.0520 -1.0477 -0.9197 -0.9155 -0.8518 -0.8473 -0.8041 -0.7986 -0.5768 -0.5738 -0.5489 -0.5433 -0.1755 -0.1744 -0.1412 -0.1382 0.2964 0.3013 0.3664 0.3693 0.4974 0.5003 0.5396 0.5409 0.6340 0.6359 0.6571 0.6590 6.6894 6.6908 6.7102 6.7120 8.5507 8.5975 8.6581 8.6796 8.7404 8.7627 8.8251 8.8560 8.9040 8.9583 9.0946 9.1278 9.4336 9.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5692 ev ! total energy = -430.22625331 Ry Harris-Foulkes estimate = -430.22625331 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.73526234 Ry hartree contribution = 151.79869584 Ry xc contribution = -105.80491845 Ry ewald contribution = -240.48476836 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file Li2H2SeO5.save init_run : 14.87s CPU 7.99s WALL ( 1 calls) electrons : 561.76s CPU 353.61s WALL ( 1 calls) Called by init_run: wfcinit : 13.69s CPU 7.19s WALL ( 1 calls) potinit : 0.42s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 465.13s CPU 303.34s WALL ( 23 calls) sum_band : 94.24s CPU 49.01s WALL ( 23 calls) v_of_rho : 0.49s CPU 0.25s WALL ( 24 calls) v_h : 0.06s CPU 0.02s WALL ( 24 calls) v_xc : 0.43s CPU 0.22s WALL ( 24 calls) newd : 1.32s CPU 0.68s WALL ( 24 calls) mix_rho : 0.45s CPU 0.24s WALL ( 23 calls) Called by c_bands: init_us_2 : 2.27s CPU 1.20s WALL ( 1128 calls) cegterg : 451.34s CPU 296.10s WALL ( 552 calls) Called by sum_band: sum_band:bec : 3.06s CPU 1.60s WALL ( 552 calls) addusdens : 1.06s CPU 0.55s WALL ( 23 calls) Called by *egterg: h_psi : 325.39s CPU 196.38s WALL ( 2053 calls) s_psi : 18.20s CPU 11.82s WALL ( 2053 calls) g_psi : 0.60s CPU 0.43s WALL ( 1477 calls) cdiaghg : 52.63s CPU 45.88s WALL ( 2029 calls) cegterg:over : 14.89s CPU 14.58s WALL ( 1477 calls) cegterg:upda : 21.42s CPU 14.56s WALL ( 1477 calls) cegterg:last : 4.91s CPU 4.87s WALL ( 552 calls) cdiaghg:chol : 2.22s CPU 2.06s WALL ( 2029 calls) cdiaghg:inve : 1.49s CPU 1.32s WALL ( 2029 calls) cdiaghg:para : 2.90s CPU 2.86s WALL ( 4058 calls) Called by h_psi: h_psi:vloc : 282.84s CPU 168.85s WALL ( 2053 calls) h_psi:vnl : 40.98s CPU 26.58s WALL ( 2053 calls) add_vuspsi : 19.18s CPU 12.27s WALL ( 2053 calls) General routines calbec : 34.62s CPU 20.80s WALL ( 2605 calls) fft : 0.86s CPU 0.46s WALL ( 452 calls) fftw : 335.15s CPU 195.04s WALL ( 707400 calls) Parallel routines fft_scatter : 205.56s CPU 125.87s WALL ( 707852 calls) PWSCF : 9m48.52s CPU 6m16.23s WALL This run was terminated on: 9:53:31 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=