Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 15 4181 4181 614 Max 58 58 16 4190 4190 628 Sum 2055 2055 567 150701 150701 22367 bravais-lattice index = 14 lattice parameter (alat) = 9.7434 a.u. unit-cell volume = 1066.5314 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 9.743427 celldm(2)= 0.659426 celldm(3)= 1.817345 celldm(4)= 0.272581 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.659426 0.000000 ) a(3) = ( 0.000000 0.495373 1.748527 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.516471 -0.429629 ) b(3) = ( 0.000000 0.000000 0.571910 ) 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 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2476865 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8742636 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2476865 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8742636 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1906366), wk = 0.0166667 k( 3) = ( 0.0000000 0.1895588 -0.0537037), wk = 0.0166667 k( 4) = ( 0.0000000 0.1895588 0.1369330), wk = 0.0166667 k( 5) = ( 0.0000000 0.1895588 -0.2443403), wk = 0.0166667 k( 6) = ( 0.0000000 0.3791176 -0.1074073), wk = 0.0166667 k( 7) = ( 0.0000000 0.3791176 0.0832293), wk = 0.0166667 k( 8) = ( 0.0000000 0.3791176 -0.2980440), wk = 0.0166667 k( 9) = ( 0.0000000 0.5686765 -0.1611110), wk = 0.0166667 k( 10) = ( 0.0000000 0.5686765 0.0295256), wk = 0.0166667 k( 11) = ( 0.0000000 0.5686765 -0.3517476), wk = 0.0166667 k( 12) = ( 0.0000000 -0.7582353 0.2148146), wk = 0.0083333 k( 13) = ( 0.0000000 -0.7582353 0.4054513), wk = 0.0166667 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 15) = ( 0.2000000 -0.0000000 0.1906366), wk = 0.0333333 k( 16) = ( 0.2000000 0.1895588 -0.0537037), wk = 0.0333333 k( 17) = ( 0.2000000 0.1895588 0.1369330), wk = 0.0333333 k( 18) = ( 0.2000000 0.1895588 -0.2443403), wk = 0.0333333 k( 19) = ( 0.2000000 0.3791176 -0.1074073), wk = 0.0333333 k( 20) = ( 0.2000000 0.3791176 0.0832293), wk = 0.0333333 k( 21) = ( 0.2000000 0.3791176 -0.2980440), wk = 0.0333333 k( 22) = ( 0.2000000 0.5686765 -0.1611110), wk = 0.0333333 k( 23) = ( 0.2000000 0.5686765 0.0295256), wk = 0.0333333 k( 24) = ( 0.2000000 0.5686765 -0.3517476), wk = 0.0333333 k( 25) = ( 0.2000000 -0.7582353 0.2148146), wk = 0.0166667 k( 26) = ( 0.2000000 -0.7582353 0.4054513), wk = 0.0333333 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 28) = ( 0.4000000 -0.0000000 0.1906366), wk = 0.0333333 k( 29) = ( 0.4000000 0.1895588 -0.0537037), wk = 0.0333333 k( 30) = ( 0.4000000 0.1895588 0.1369330), wk = 0.0333333 k( 31) = ( 0.4000000 0.1895588 -0.2443403), wk = 0.0333333 k( 32) = ( 0.4000000 0.3791176 -0.1074073), wk = 0.0333333 k( 33) = ( 0.4000000 0.3791176 0.0832293), wk = 0.0333333 k( 34) = ( 0.4000000 0.3791176 -0.2980440), wk = 0.0333333 k( 35) = ( 0.4000000 0.5686765 -0.1611110), wk = 0.0333333 k( 36) = ( 0.4000000 0.5686765 0.0295256), wk = 0.0333333 k( 37) = ( 0.4000000 0.5686765 -0.3517476), wk = 0.0333333 k( 38) = ( 0.4000000 -0.7582353 0.2148146), wk = 0.0166667 k( 39) = ( 0.4000000 -0.7582353 0.4054513), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0166667 k( 5) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0166667 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0166667 k( 8) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0166667 k( 9) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0166667 k( 10) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0166667 k( 11) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0166667 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0166667 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 15) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 0.1250000 0.0000000), wk = 0.0333333 k( 17) = ( 0.2000000 0.1250000 0.3333333), wk = 0.0333333 k( 18) = ( 0.2000000 0.1250000 -0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0333333 k( 20) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 21) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 22) = ( 0.2000000 0.3750000 0.0000000), wk = 0.0333333 k( 23) = ( 0.2000000 0.3750000 0.3333333), wk = 0.0333333 k( 24) = ( 0.2000000 0.3750000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 26) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 28) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 0.1250000 0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 0.1250000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 0.1250000 -0.3333333), wk = 0.0333333 k( 32) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0333333 k( 33) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 34) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 35) = ( 0.4000000 0.3750000 0.0000000), wk = 0.0333333 k( 36) = ( 0.4000000 0.3750000 0.3333333), wk = 0.0333333 k( 37) = ( 0.4000000 0.3750000 -0.3333333), wk = 0.0333333 k( 38) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 39) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 Dense grid: 150701 G-vectors FFT dimensions: ( 64, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 1076, 92) NL pseudopotentials 1.84 Mb ( 538, 224) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4187) G-vector shells 0.03 Mb ( 4132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.04 Mb ( 1076, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.63 Mb ( 224, 2, 92) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 75.98139, renormalised to 76.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 84.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 38.9 secs total energy = -368.10999900 Ry Harris-Foulkes estimate = -369.80368630 Ry estimated scf accuracy < 2.41073371 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 4.0 total cpu time spent up to now is 69.2 secs total energy = -368.48798520 Ry Harris-Foulkes estimate = -369.97962411 Ry estimated scf accuracy < 3.20147412 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 1.5 total cpu time spent up to now is 87.0 secs total energy = -368.76390468 Ry Harris-Foulkes estimate = -368.86905022 Ry estimated scf accuracy < 0.25330294 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 4.4 total cpu time spent up to now is 122.1 secs total energy = -369.13780127 Ry Harris-Foulkes estimate = -369.25499914 Ry estimated scf accuracy < 0.33953897 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 139.5 secs total energy = -369.13036977 Ry Harris-Foulkes estimate = -369.15560807 Ry estimated scf accuracy < 0.08483185 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 165.9 secs total energy = -369.16687784 Ry Harris-Foulkes estimate = -369.16602868 Ry estimated scf accuracy < 0.00187038 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 6.7 total cpu time spent up to now is 199.0 secs total energy = -369.16503476 Ry Harris-Foulkes estimate = -369.16766449 Ry estimated scf accuracy < 0.00710776 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 4.4 total cpu time spent up to now is 222.8 secs total energy = -369.16562699 Ry Harris-Foulkes estimate = -369.16572705 Ry estimated scf accuracy < 0.00056565 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-07, avg # of iterations = 3.9 total cpu time spent up to now is 246.9 secs total energy = -369.16575254 Ry Harris-Foulkes estimate = -369.16580011 Ry estimated scf accuracy < 0.00009881 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 4.0 total cpu time spent up to now is 271.0 secs total energy = -369.16578588 Ry Harris-Foulkes estimate = -369.16578612 Ry estimated scf accuracy < 0.00000621 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 4.8 total cpu time spent up to now is 297.1 secs total energy = -369.16578530 Ry Harris-Foulkes estimate = -369.16578899 Ry estimated scf accuracy < 0.00001123 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 314.4 secs total energy = -369.16578417 Ry Harris-Foulkes estimate = -369.16578582 Ry estimated scf accuracy < 0.00000309 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 345.2 secs total energy = -369.16578591 Ry Harris-Foulkes estimate = -369.16578646 Ry estimated scf accuracy < 0.00000167 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 1.0 total cpu time spent up to now is 362.6 secs total energy = -369.16578581 Ry Harris-Foulkes estimate = -369.16578598 Ry estimated scf accuracy < 0.00000047 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 3.2 total cpu time spent up to now is 389.5 secs total energy = -369.16578602 Ry Harris-Foulkes estimate = -369.16578602 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 1.4 total cpu time spent up to now is 407.3 secs total energy = -369.16578602 Ry Harris-Foulkes estimate = -369.16578602 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 1.4 total cpu time spent up to now is 425.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18857 PWs) bands (ev): -40.3185 -40.3185 -40.3182 -40.3182 -40.3045 -40.3045 -40.3043 -40.3043 -19.2119 -19.2119 -19.1486 -19.1486 -18.2180 -18.2180 -18.1407 -18.1407 -16.8458 -16.8458 -16.7115 -16.7115 -16.1609 -16.1609 -16.0246 -16.0246 -7.5375 -7.5375 -7.3807 -7.3807 -4.7810 -4.7810 -4.4373 -4.4373 -3.8799 -3.8799 -3.8200 -3.8200 -3.4909 -3.4909 -3.0835 -3.0835 -3.0305 -3.0305 -2.2246 -2.2246 -2.2030 -2.2030 -2.1274 -2.1274 -1.9277 -1.9277 -1.6835 -1.6835 0.2665 0.2665 0.3671 0.3671 0.4608 0.4608 0.5809 0.5809 1.0752 1.0752 1.1455 1.1455 1.1978 1.1978 1.2399 1.2399 1.6957 1.6957 1.7543 1.7543 2.0500 2.0500 2.2718 2.2718 6.0734 6.0734 6.1934 6.1934 9.0024 9.0024 9.3862 9.3862 9.5894 9.5894 9.9844 9.9844 11.4981 11.4981 11.5234 11.5234 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 0.0000 0.0000 0.0000 0.0000 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 0.1906 ( 18820 PWs) bands (ev): -40.3184 -40.3184 -40.3183 -40.3183 -40.3045 -40.3045 -40.3043 -40.3043 -19.1966 -19.1966 -19.1650 -19.1650 -18.1995 -18.1995 -18.1608 -18.1608 -16.8119 -16.8119 -16.7448 -16.7448 -16.1261 -16.1261 -16.0580 -16.0580 -7.4968 -7.4968 -7.4183 -7.4183 -4.6173 -4.6173 -4.3463 -4.3463 -4.1934 -4.1934 -4.0939 -4.0939 -3.2819 -3.2819 -3.1234 -3.1234 -2.7303 -2.7303 -2.3693 -2.3693 -2.1904 -2.1904 -2.1271 -2.1271 -1.8728 -1.8728 -1.7513 -1.7513 0.3037 0.3037 0.3463 0.3463 0.5271 0.5271 0.6184 0.6184 1.0832 1.0832 1.1221 1.1221 1.1504 1.1504 1.1901 1.1901 1.7140 1.7140 1.7420 1.7420 2.0909 2.0909 2.2045 2.2045 6.1049 6.1049 6.1652 6.1652 9.1095 9.1095 9.3258 9.3258 9.6371 9.6371 9.8602 9.8602 11.6320 11.6320 11.6737 11.6737 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 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.0537 ( 18851 PWs) bands (ev): -40.3179 -40.3179 -40.3176 -40.3176 -40.3045 -40.3045 -40.3043 -40.3043 -19.1785 -19.1785 -19.1225 -19.1225 -18.2115 -18.2115 -18.1480 -18.1480 -16.8255 -16.8255 -16.7087 -16.7087 -16.1472 -16.1472 -16.0372 -16.0372 -7.5275 -7.5275 -7.4062 -7.4062 -4.7014 -4.7014 -4.3881 -4.3881 -4.0077 -4.0077 -3.9377 -3.9377 -3.4528 -3.4528 -3.1261 -3.1261 -2.8627 -2.8627 -2.6259 -2.6259 -2.5360 -2.5360 -2.2516 -2.2516 -1.8125 -1.8125 -1.5837 -1.5837 0.2337 0.2337 0.2805 0.2805 0.5093 0.5093 0.5492 0.5492 1.0109 1.0109 1.0640 1.0640 1.1902 1.1902 1.2570 1.2570 1.7556 1.7556 1.7863 1.7863 2.0391 2.0391 2.2279 2.2279 6.1513 6.1513 6.3174 6.3174 9.0712 9.0712 9.5729 9.5729 9.6519 9.6519 10.1665 10.1665 11.6274 11.6274 11.8412 11.8412 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 0.0000 0.0000 0.0000 0.0000 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 0.1896 0.1369 ( 18805 PWs) bands (ev): -40.3178 -40.3178 -40.3176 -40.3176 -40.3045 -40.3045 -40.3043 -40.3043 -19.1733 -19.1733 -19.1281 -19.1281 -18.2097 -18.2097 -18.1499 -18.1499 -16.8153 -16.8153 -16.7188 -16.7188 -16.1466 -16.1466 -16.0376 -16.0376 -7.5312 -7.5312 -7.4019 -7.4019 -4.7402 -4.7402 -4.3845 -4.3845 -3.9471 -3.9471 -3.9238 -3.9238 -3.4118 -3.4118 -3.1267 -3.1267 -2.9981 -2.9981 -2.5970 -2.5970 -2.5322 -2.5322 -2.2344 -2.2344 -1.7630 -1.7630 -1.6433 -1.6433 0.2200 0.2200 0.2967 0.2967 0.4592 0.4592 0.6540 0.6540 1.0556 1.0556 1.0796 1.0796 1.1129 1.1129 1.2507 1.2507 1.7192 1.7192 1.7851 1.7851 2.0484 2.0484 2.2296 2.2296 6.1960 6.1960 6.2799 6.2799 9.2083 9.2083 9.4219 9.4219 9.7355 9.7355 10.0716 10.0716 11.7969 11.7969 11.8747 11.8747 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 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.2443 ( 18843 PWs) bands (ev): -40.3178 -40.3178 -40.3177 -40.3177 -40.3045 -40.3045 -40.3044 -40.3044 -19.1565 -19.1565 -19.1456 -19.1456 -18.1823 -18.1823 -18.1786 -18.1786 -16.7770 -16.7770 -16.7568 -16.7568 -16.0921 -16.0921 -16.0910 -16.0910 -7.4694 -7.4694 -7.4614 -7.4614 -4.4641 -4.4641 -4.3660 -4.3660 -4.2209 -4.2209 -4.2135 -4.2135 -3.2363 -3.2363 -3.2118 -3.2118 -2.7160 -2.7160 -2.6214 -2.6214 -2.4181 -2.4181 -2.4150 -2.4150 -1.7593 -1.7593 -1.6518 -1.6518 0.2461 0.2461 0.2775 0.2775 0.5429 0.5429 0.6683 0.6683 0.9334 0.9334 1.1151 1.1151 1.1243 1.1243 1.1934 1.1934 1.7614 1.7614 1.7806 1.7806 2.1194 2.1194 2.1253 2.1253 6.1976 6.1976 6.2802 6.2802 9.1735 9.1735 9.4479 9.4479 9.8306 9.8306 9.9938 9.9938 11.8082 11.8082 12.0084 12.0084 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 0.0000 0.0000 0.0000 0.0000 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 0.3791-0.1074 ( 18843 PWs) bands (ev): -40.3163 -40.3163 -40.3160 -40.3160 -40.3046 -40.3046 -40.3044 -40.3044 -19.0936 -19.0936 -19.0562 -19.0562 -18.1984 -18.1984 -18.1685 -18.1685 -16.7755 -16.7755 -16.7028 -16.7028 -16.1146 -16.1146 -16.0682 -16.0682 -7.5083 -7.5083 -7.4730 -7.4730 -4.4879 -4.4879 -4.3071 -4.3071 -4.2450 -4.2450 -4.0392 -4.0392 -3.5110 -3.5110 -3.2675 -3.2675 -3.1163 -3.1163 -3.1116 -3.1116 -2.5879 -2.5879 -2.4374 -2.4374 -1.8482 -1.8482 -1.6126 -1.6126 0.1169 0.1169 0.1334 0.1334 0.4540 0.4540 0.6442 0.6442 0.8244 0.8244 0.8507 0.8507 1.0817 1.0817 1.2570 1.2570 1.8232 1.8232 1.9659 1.9659 2.0256 2.0256 2.1328 2.1328 6.2896 6.2896 6.5748 6.5748 9.1593 9.1593 9.6447 9.6447 10.3109 10.3109 10.8372 10.8372 11.8788 11.8788 12.5590 12.5590 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 0.0000 0.0000 0.0000 0.0000 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 0.3791 0.0832 ( 18818 PWs) bands (ev): -40.3163 -40.3163 -40.3161 -40.3161 -40.3046 -40.3046 -40.3044 -40.3044 -19.0968 -19.0968 -19.0527 -19.0527 -18.2103 -18.2103 -18.1558 -18.1558 -16.7854 -16.7854 -16.6932 -16.6932 -16.1414 -16.1414 -16.0419 -16.0419 -7.5488 -7.5488 -7.4343 -7.4343 -4.7064 -4.7064 -4.3322 -4.3322 -3.9824 -3.9824 -3.8069 -3.8069 -3.5669 -3.5669 -3.2401 -3.2401 -3.2229 -3.2229 -3.0954 -3.0954 -2.8899 -2.8899 -2.2739 -2.2739 -1.8232 -1.8232 -1.6611 -1.6611 0.1040 0.1040 0.1406 0.1406 0.4787 0.4787 0.5911 0.5911 0.9024 0.9024 0.9367 0.9367 1.0213 1.0213 1.2139 1.2139 1.8087 1.8087 1.9448 1.9448 2.0131 2.0131 2.1884 2.1884 6.3633 6.3633 6.5074 6.5074 9.3155 9.3155 9.4608 9.4608 10.3523 10.3523 10.7433 10.7433 12.0891 12.0891 12.4732 12.4732 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 0.0000 0.0000 0.0000 0.0000 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 0.3791-0.2980 ( 18837 PWs) bands (ev): -40.3162 -40.3162 -40.3161 -40.3161 -40.3045 -40.3045 -40.3045 -40.3045 -19.0785 -19.0785 -19.0718 -19.0718 -18.1957 -18.1957 -18.1712 -18.1712 -16.7488 -16.7488 -16.7293 -16.7293 -16.1178 -16.1178 -16.0648 -16.0648 -7.5298 -7.5298 -7.4505 -7.4505 -4.6286 -4.6286 -4.2628 -4.2628 -4.0907 -4.0907 -4.0209 -4.0209 -3.3982 -3.3982 -3.3778 -3.3778 -3.2537 -3.2537 -3.0455 -3.0455 -2.7193 -2.7193 -2.3192 -2.3192 -1.7699 -1.7699 -1.7010 -1.7010 0.1033 0.1033 0.1478 0.1478 0.4557 0.4557 0.7119 0.7119 0.7874 0.7874 0.9985 0.9985 1.0183 1.0183 1.1466 1.1466 1.8771 1.8771 1.8863 1.8863 2.0560 2.0560 2.1217 2.1217 6.3696 6.3696 6.5098 6.5098 9.2556 9.2556 9.5867 9.5867 10.4839 10.4839 10.5781 10.5781 12.2102 12.2102 12.5539 12.5540 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 0.0000 0.0000 0.0000 0.0000 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 0.5687-0.1611 ( 18804 PWs) bands (ev): -40.3146 -40.3146 -40.3143 -40.3143 -40.3049 -40.3049 -40.3046 -40.3046 -19.0009 -19.0009 -18.9839 -18.9839 -18.1943 -18.1943 -18.1907 -18.1907 -16.7238 -16.7238 -16.6983 -16.6983 -16.0997 -16.0997 -16.0830 -16.0830 -7.5465 -7.5465 -7.4964 -7.4964 -4.5336 -4.5336 -4.2371 -4.2371 -4.1089 -4.1089 -4.0285 -4.0285 -3.8201 -3.8201 -3.6384 -3.6384 -3.3355 -3.3355 -3.2311 -3.2311 -2.7253 -2.7253 -2.4089 -2.4089 -1.9094 -1.9094 -1.6849 -1.6849 -0.0355 -0.0355 -0.0092 -0.0092 0.2870 0.2870 0.5557 0.5557 0.7728 0.7728 0.8033 0.8033 0.9789 0.9789 1.1896 1.1896 1.9297 1.9297 1.9454 1.9454 2.0178 2.0178 2.1669 2.1669 6.3514 6.3514 6.7508 6.7508 9.2472 9.2472 9.7519 9.7519 11.2558 11.2558 11.7262 11.7262 12.0831 12.0831 12.6783 12.9648 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 0.0000 0.0000 0.0000 0.0000 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 0.5687 0.0295 ( 18832 PWs) bands (ev): -40.3146 -40.3146 -40.3144 -40.3144 -40.3048 -40.3048 -40.3047 -40.3047 -19.0061 -19.0061 -18.9786 -18.9786 -18.2053 -18.2053 -18.1794 -18.1794 -16.7380 -16.7380 -16.6844 -16.6844 -16.1140 -16.1140 -16.0687 -16.0687 -7.5444 -7.5444 -7.5012 -7.5012 -4.5408 -4.5408 -4.2925 -4.2925 -4.1918 -4.1918 -3.8440 -3.8440 -3.7571 -3.7571 -3.5316 -3.5316 -3.4450 -3.4450 -3.3417 -3.3417 -2.6571 -2.6571 -2.4422 -2.4422 -1.9124 -1.9124 -1.7495 -1.7495 -0.0270 -0.0270 -0.0229 -0.0229 0.4531 0.4531 0.5453 0.5453 0.7419 0.7419 0.8460 0.8460 0.8910 0.8910 1.1117 1.1117 1.9115 1.9115 2.0262 2.0262 2.0382 2.0382 2.1388 2.1388 6.4511 6.4511 6.6530 6.6530 9.3630 9.3630 9.5490 9.5490 11.2106 11.2106 11.7189 11.7189 12.3041 12.3041 12.8903 12.8905 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 0.0000 0.0000 0.0000 0.0000 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 0.5687-0.3517 ( 18829 PWs) bands (ev): -40.3145 -40.3145 -40.3144 -40.3144 -40.3048 -40.3048 -40.3047 -40.3047 -18.9977 -18.9977 -18.9872 -18.9872 -18.2070 -18.2070 -18.1776 -18.1776 -16.7251 -16.7251 -16.6970 -16.6970 -16.1224 -16.1224 -16.0603 -16.0603 -7.5687 -7.5687 -7.4755 -7.4755 -4.6513 -4.6513 -4.2300 -4.2300 -4.0796 -4.0796 -3.7915 -3.7915 -3.7021 -3.7021 -3.7014 -3.7014 -3.4866 -3.4866 -3.2250 -3.2250 -2.8785 -2.8785 -2.3128 -2.3128 -1.8500 -1.8500 -1.7852 -1.7852 -0.0356 -0.0356 -0.0126 -0.0126 0.3600 0.3600 0.5660 0.5660 0.7249 0.7249 0.9405 0.9405 0.9749 0.9749 1.0281 1.0281 1.8888 1.8888 1.9882 1.9882 2.0904 2.0904 2.1174 2.1174 6.4577 6.4577 6.6547 6.6547 9.3383 9.3383 9.6480 9.6480 11.3527 11.3527 11.4769 11.4769 12.4821 12.4821 12.5705 12.5705 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7582 0.2148 ( 18850 PWs) bands (ev): -40.3138 -40.3138 -40.3136 -40.3136 -40.3050 -40.3050 -40.3048 -40.3048 -18.9597 -18.9597 -18.9518 -18.9518 -18.2070 -18.2070 -18.1897 -18.1897 -16.7019 -16.7019 -16.6969 -16.6969 -16.1129 -16.1129 -16.0701 -16.0701 -7.5788 -7.5788 -7.4938 -7.4938 -4.6178 -4.6178 -4.1349 -4.1349 -4.1210 -4.1210 -3.9809 -3.9809 -3.8646 -3.8646 -3.7890 -3.7890 -3.4203 -3.4203 -3.2423 -3.2423 -2.9055 -2.9055 -2.3553 -2.3553 -1.9213 -1.9213 -1.7098 -1.7098 -0.0998 -0.0998 -0.0814 -0.0814 0.2007 0.2007 0.4378 0.4378 0.8063 0.8063 0.8206 0.8206 0.9531 0.9531 1.1625 1.1625 1.8796 1.8796 1.9769 1.9769 2.0163 2.0163 2.2119 2.2119 6.3573 6.3573 6.7989 6.7989 9.2874 9.2874 9.8035 9.8035 11.9689 11.9689 12.0863 12.0863 12.3842 12.3842 12.5400 12.5400 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7582 0.4055 ( 18814 PWs) bands (ev): -40.3138 -40.3138 -40.3136 -40.3136 -40.3050 -40.3050 -40.3048 -40.3048 -18.9577 -18.9577 -18.9538 -18.9538 -18.2027 -18.2027 -18.1941 -18.1941 -16.7007 -16.7007 -16.6982 -16.6982 -16.1021 -16.1021 -16.0807 -16.0807 -7.5588 -7.5588 -7.5163 -7.5163 -4.5385 -4.5385 -4.3209 -4.3209 -4.0869 -4.0869 -3.9587 -3.9587 -3.8369 -3.8369 -3.6462 -3.6462 -3.5216 -3.5216 -3.3518 -3.3518 -2.7054 -2.7054 -2.4271 -2.4271 -1.9151 -1.9151 -1.7997 -1.7997 -0.1005 -0.1005 -0.0862 -0.0862 0.3480 0.3480 0.5850 0.5850 0.6177 0.6177 0.8835 0.8835 0.8981 0.8981 1.0369 1.0369 1.9350 1.9350 1.9882 1.9882 2.0670 2.0670 2.1613 2.1613 6.4691 6.4691 6.6902 6.6902 9.3733 9.3733 9.6290 9.6290 11.9856 11.9856 12.0151 12.0151 12.5471 12.5471 12.5485 12.5485 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 0.0000 0.0000 0.0000 0.0000 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 ( 18841 PWs) bands (ev): -40.3172 -40.3172 -40.3169 -40.3169 -40.3059 -40.3059 -40.3056 -40.3056 -19.1894 -19.1894 -19.1359 -19.1359 -18.2355 -18.2355 -18.1706 -18.1706 -16.8244 -16.8244 -16.7120 -16.7120 -16.1630 -16.1630 -16.0488 -16.0488 -7.4856 -7.4856 -7.3520 -7.3520 -4.7845 -4.7845 -4.4886 -4.4886 -3.8385 -3.8385 -3.7590 -3.7590 -3.5152 -3.5152 -3.1945 -3.1945 -2.9098 -2.9098 -2.3068 -2.3068 -2.2704 -2.2704 -2.2650 -2.2650 -1.7565 -1.7565 -1.6128 -1.6128 0.0722 0.0722 0.1202 0.1202 0.5219 0.5219 0.6295 0.6295 1.0375 1.0375 1.1022 1.1022 1.2897 1.2897 1.3406 1.3406 1.8822 1.8822 1.9090 1.9090 2.0120 2.0120 2.1974 2.1974 6.0115 6.0115 6.1079 6.1079 9.1422 9.1422 9.4217 9.4217 9.7139 9.7139 10.1480 10.1480 11.2845 11.2845 11.6910 11.6910 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 0.0000 0.0000 0.0000 0.0000 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 0.1906 ( 18827 PWs) bands (ev): -40.3171 -40.3171 -40.3169 -40.3169 -40.3058 -40.3058 -40.3057 -40.3057 -19.1763 -19.1763 -19.1495 -19.1495 -18.2204 -18.2204 -18.1880 -18.1880 -16.7944 -16.7944 -16.7379 -16.7379 -16.1356 -16.1356 -16.0782 -16.0782 -7.4501 -7.4501 -7.3832 -7.3832 -4.6348 -4.6348 -4.4267 -4.4267 -4.1243 -4.1243 -4.0656 -4.0656 -3.2697 -3.2697 -3.1207 -3.1207 -2.7251 -2.7251 -2.4120 -2.4120 -2.2827 -2.2827 -2.2537 -2.2537 -1.7309 -1.7309 -1.6596 -1.6596 0.0888 0.0888 0.1120 0.1120 0.5924 0.5924 0.6713 0.6713 1.0545 1.0545 1.0630 1.0630 1.2368 1.2368 1.2857 1.2857 1.9006 1.9006 1.9200 1.9200 2.0350 2.0350 2.1351 2.1351 6.0382 6.0382 6.0867 6.0867 9.2237 9.2237 9.3831 9.3831 9.7837 9.7837 10.0205 10.0205 11.4841 11.4841 11.7325 11.7325 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 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.0537 ( 18829 PWs) bands (ev): -40.3166 -40.3166 -40.3163 -40.3163 -40.3058 -40.3058 -40.3055 -40.3055 -19.1568 -19.1568 -19.1094 -19.1094 -18.2295 -18.2295 -18.1760 -18.1760 -16.8049 -16.8049 -16.7067 -16.7067 -16.1527 -16.1527 -16.0599 -16.0599 -7.4817 -7.4817 -7.3779 -7.3779 -4.7146 -4.7146 -4.4590 -4.4590 -3.9557 -3.9557 -3.8888 -3.8888 -3.4518 -3.4518 -3.1297 -3.1297 -2.8698 -2.8698 -2.7020 -2.7020 -2.5735 -2.5735 -2.3213 -2.3213 -1.7116 -1.7116 -1.5053 -1.5053 0.0008 0.0008 0.1944 0.1944 0.5032 0.5032 0.6455 0.6455 0.9546 0.9546 1.0149 1.0149 1.2386 1.2386 1.3648 1.3648 1.8121 1.8121 1.9692 1.9692 2.0521 2.0521 2.1672 2.1672 6.0871 6.0871 6.2165 6.2165 9.2088 9.2088 9.5982 9.5982 9.7400 9.7400 10.3952 10.3952 11.5106 11.5106 11.8268 11.8268 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 0.0000 0.0000 0.0000 0.0000 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 0.1896 0.1369 ( 18848 PWs) bands (ev): -40.3166 -40.3166 -40.3164 -40.3164 -40.3058 -40.3058 -40.3056 -40.3056 -19.1524 -19.1524 -19.1141 -19.1141 -18.2280 -18.2280 -18.1778 -18.1778 -16.7961 -16.7961 -16.7146 -16.7146 -16.1522 -16.1522 -16.0606 -16.0606 -7.4851 -7.4851 -7.3746 -7.3746 -4.7445 -4.7445 -4.4466 -4.4466 -3.9047 -3.9047 -3.8853 -3.8853 -3.4137 -3.4137 -3.1919 -3.1919 -2.9148 -2.9148 -2.6894 -2.6894 -2.5760 -2.5760 -2.2993 -2.2993 -1.6914 -1.6914 -1.5407 -1.5407 -0.0038 -0.0038 0.1967 0.1967 0.5095 0.5095 0.6858 0.6858 0.9952 0.9952 1.0584 1.0584 1.1606 1.1606 1.3247 1.3247 1.8129 1.8129 1.9295 1.9295 2.0837 2.0837 2.1712 2.1712 6.1202 6.1202 6.1941 6.1941 9.3115 9.3115 9.4952 9.4952 9.7965 9.7965 10.3146 10.3146 11.5551 11.5551 11.9493 11.9493 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 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.2443 ( 18832 PWs) bands (ev): -40.3165 -40.3165 -40.3164 -40.3164 -40.3057 -40.3057 -40.3056 -40.3056 -19.1379 -19.1379 -19.1288 -19.1288 -18.2056 -18.2056 -18.2021 -18.2021 -16.7625 -16.7625 -16.7452 -16.7452 -16.1096 -16.1096 -16.1048 -16.1048 -7.4344 -7.4344 -7.4214 -7.4214 -4.5105 -4.5105 -4.4390 -4.4390 -4.1703 -4.1703 -4.1563 -4.1563 -3.2372 -3.2372 -3.1716 -3.1716 -2.7945 -2.7945 -2.6018 -2.6018 -2.5093 -2.5093 -2.4615 -2.4615 -1.6916 -1.6916 -1.5439 -1.5439 0.0032 0.0032 0.1983 0.1983 0.5647 0.5647 0.7189 0.7189 0.9475 0.9475 1.0187 1.0187 1.1471 1.1471 1.3097 1.3097 1.8214 1.8214 1.9837 1.9837 2.0618 2.0618 2.1208 2.1208 6.1295 6.1295 6.1870 6.1870 9.2929 9.2929 9.5123 9.5123 9.8536 9.8536 10.2782 10.2782 11.6796 11.6796 11.9558 11.9559 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 0.0000 0.0000 0.0000 0.0000 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 0.3791-0.1074 ( 18844 PWs) bands (ev): -40.3152 -40.3152 -40.3149 -40.3149 -40.3057 -40.3057 -40.3055 -40.3055 -19.0739 -19.0739 -19.0423 -19.0423 -18.2175 -18.2175 -18.1919 -18.1919 -16.7568 -16.7568 -16.6953 -16.6953 -16.1277 -16.1277 -16.0871 -16.0871 -7.4795 -7.4795 -7.4449 -7.4449 -4.5296 -4.5296 -4.4378 -4.4378 -4.1218 -4.1218 -4.0108 -4.0108 -3.4996 -3.4996 -3.2653 -3.2653 -3.1792 -3.1792 -3.1279 -3.1279 -2.6227 -2.6227 -2.4872 -2.4872 -1.7253 -1.7253 -1.5408 -1.5408 -0.0333 -0.0333 0.1733 0.1733 0.3932 0.3932 0.7084 0.7084 0.7560 0.7560 0.8230 0.8230 1.1659 1.1659 1.3380 1.3380 1.8280 1.8280 1.9846 1.9846 2.0417 2.0417 2.1764 2.1764 6.2206 6.2206 6.4330 6.4330 9.3153 9.3153 9.7234 9.7234 10.2774 10.2774 11.0805 11.0805 11.9249 11.9249 12.1267 12.1267 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 0.0000 0.0000 0.0000 0.0000 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 0.3791 0.0832 ( 18833 PWs) bands (ev): -40.3152 -40.3152 -40.3149 -40.3149 -40.3057 -40.3057 -40.3055 -40.3055 -19.0768 -19.0768 -19.0393 -19.0393 -18.2271 -18.2271 -18.1813 -18.1813 -16.7660 -16.7660 -16.6877 -16.6877 -16.1490 -16.1490 -16.0647 -16.0647 -7.5128 -7.5128 -7.4146 -7.4146 -4.7182 -4.7182 -4.4327 -4.4327 -3.8951 -3.8951 -3.7406 -3.7406 -3.5907 -3.5907 -3.3183 -3.3183 -3.2309 -3.2309 -3.1173 -3.1173 -2.9034 -2.9034 -2.3447 -2.3447 -1.7152 -1.7152 -1.5738 -1.5738 -0.0348 -0.0348 0.1679 0.1679 0.4305 0.4305 0.6389 0.6389 0.7957 0.7957 0.9259 0.9259 1.1054 1.1054 1.3088 1.3088 1.8199 1.8199 1.9591 1.9591 2.1054 2.1054 2.1743 2.1743 6.2699 6.2699 6.3882 6.3882 9.4144 9.4144 9.5966 9.5966 10.3020 10.3020 11.0037 11.0037 11.9346 11.9346 12.2610 12.2610 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 0.0000 0.0000 0.0000 0.0000 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 0.3791-0.2980 ( 18823 PWs) bands (ev): -40.3151 -40.3151 -40.3150 -40.3150 -40.3057 -40.3057 -40.3056 -40.3056 -19.0613 -19.0613 -19.0551 -19.0551 -18.2151 -18.2151 -18.1946 -18.1946 -16.7346 -16.7346 -16.7165 -16.7165 -16.1299 -16.1299 -16.0852 -16.0852 -7.4965 -7.4965 -7.4280 -7.4280 -4.6391 -4.6391 -4.3647 -4.3647 -4.0283 -4.0283 -3.9928 -3.9928 -3.4293 -3.4293 -3.3668 -3.3668 -3.2842 -3.2842 -3.0609 -3.0609 -2.7364 -2.7364 -2.3752 -2.3752 -1.6819 -1.6819 -1.6050 -1.6050 -0.0336 -0.0336 0.1730 0.1730 0.4363 0.4363 0.6492 0.6492 0.8229 0.8229 0.9568 0.9568 1.0504 1.0504 1.2667 1.2667 1.8394 1.8394 1.9402 1.9402 2.0910 2.0910 2.1658 2.1658 6.2896 6.2896 6.3845 6.3845 9.3986 9.3986 9.6585 9.6585 10.3610 10.3610 10.9412 10.9412 11.9074 11.9074 12.5055 12.5055 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 0.0000 0.0000 0.0000 0.0000 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 0.5687-0.1611 ( 18800 PWs) bands (ev): -40.3137 -40.3137 -40.3134 -40.3134 -40.3058 -40.3058 -40.3055 -40.3055 -18.9836 -18.9836 -18.9694 -18.9694 -18.2132 -18.2132 -18.2102 -18.2102 -16.7075 -16.7075 -16.6860 -16.6860 -16.1157 -16.1157 -16.1015 -16.1015 -7.5240 -7.5240 -7.4815 -7.4815 -4.5513 -4.5513 -4.3452 -4.3452 -4.0558 -4.0558 -4.0340 -4.0340 -3.8159 -3.8159 -3.6812 -3.6812 -3.3191 -3.3191 -3.2447 -3.2447 -2.7184 -2.7184 -2.4550 -2.4550 -1.7890 -1.7890 -1.6184 -1.6184 -0.0654 -0.0654 0.0599 0.0599 0.2381 0.2381 0.4666 0.4666 0.6661 0.6661 0.8467 0.8467 1.1365 1.1365 1.2773 1.2773 1.9196 1.9196 1.9474 1.9474 2.0129 2.0129 2.1884 2.1884 6.2808 6.2808 6.5698 6.5698 9.4276 9.4276 9.8192 9.8192 11.1142 11.1142 11.8592 11.8592 12.1050 12.1050 12.4672 12.4672 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 0.0000 0.0000 0.0000 0.0000 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 0.5687 0.0295 ( 18799 PWs) bands (ev): -40.3136 -40.3136 -40.3134 -40.3134 -40.3058 -40.3058 -40.3056 -40.3056 -18.9881 -18.9881 -18.9648 -18.9648 -18.2225 -18.2225 -18.2005 -18.2005 -16.7200 -16.7200 -16.6743 -16.6743 -16.1280 -16.1280 -16.0887 -16.0887 -7.5231 -7.5231 -7.4845 -7.4845 -4.5794 -4.5794 -4.4461 -4.4461 -4.0506 -4.0506 -3.8378 -3.8378 -3.7674 -3.7674 -3.5954 -3.5954 -3.4481 -3.4481 -3.2746 -3.2746 -2.7241 -2.7241 -2.5056 -2.5056 -1.7849 -1.7849 -1.6604 -1.6604 -0.0637 -0.0637 0.0505 0.0505 0.3426 0.3426 0.5113 0.5113 0.6764 0.6764 0.7509 0.7509 1.1156 1.1156 1.2519 1.2519 1.8954 1.8954 2.0147 2.0147 2.0289 2.0289 2.1802 2.1802 6.3436 6.3436 6.4970 6.4970 9.5015 9.5015 9.6737 9.6737 11.1070 11.1070 11.7682 11.7682 12.3587 12.3588 12.4899 12.4899 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 0.0000 0.0000 0.0000 0.0000 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 0.5687-0.3517 ( 18800 PWs) bands (ev): -40.3136 -40.3136 -40.3135 -40.3135 -40.3057 -40.3057 -40.3056 -40.3056 -18.9812 -18.9812 -18.9719 -18.9719 -18.2238 -18.2238 -18.1992 -18.1992 -16.7095 -16.7095 -16.6845 -16.6845 -16.1346 -16.1346 -16.0822 -16.0822 -7.5427 -7.5427 -7.4646 -7.4646 -4.6592 -4.6592 -4.3750 -4.3750 -3.9527 -3.9527 -3.7890 -3.7890 -3.7647 -3.7647 -3.7328 -3.7328 -3.4743 -3.4743 -3.2274 -3.2274 -2.8676 -2.8676 -2.3802 -2.3802 -1.7438 -1.7438 -1.6966 -1.6966 -0.0601 -0.0601 0.0498 0.0498 0.3146 0.3146 0.4943 0.4943 0.6306 0.6306 0.8844 0.8844 1.1052 1.1052 1.2094 1.2094 1.9002 1.9002 1.9668 1.9668 2.0613 2.0613 2.1743 2.1743 6.3618 6.3618 6.4970 6.4970 9.4995 9.4995 9.7297 9.7297 11.1566 11.1566 11.7122 11.7122 12.2005 12.2005 12.6195 12.6195 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7582 0.2148 ( 18828 PWs) bands (ev): -40.3130 -40.3130 -40.3127 -40.3127 -40.3059 -40.3059 -40.3056 -40.3056 -18.9434 -18.9434 -18.9371 -18.9371 -18.2237 -18.2237 -18.2095 -18.2095 -16.6864 -16.6864 -16.6832 -16.6832 -16.1268 -16.1268 -16.0915 -16.0915 -7.5566 -7.5566 -7.4873 -7.4873 -4.6141 -4.6141 -4.3103 -4.3103 -4.0234 -4.0234 -4.0142 -4.0142 -3.8935 -3.8935 -3.7884 -3.7884 -3.4106 -3.4106 -3.2726 -3.2726 -2.8440 -2.8440 -2.3977 -2.3977 -1.8119 -1.8119 -1.6471 -1.6471 -0.0549 -0.0549 -0.0332 -0.0332 0.1633 0.1633 0.3606 0.3606 0.6047 0.6047 0.8871 0.8871 1.1410 1.1410 1.2507 1.2507 1.9105 1.9105 1.9894 1.9894 2.0098 2.0098 2.1708 2.1708 6.2875 6.2875 6.6033 6.6033 9.4754 9.4754 9.8586 9.8586 11.6601 11.6601 12.1665 12.1665 12.3867 12.3868 12.5128 12.5128 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7582 0.4055 ( 18809 PWs) bands (ev): -40.3129 -40.3129 -40.3128 -40.3128 -40.3058 -40.3058 -40.3057 -40.3057 -18.9418 -18.9418 -18.9387 -18.9387 -18.2202 -18.2202 -18.2131 -18.2131 -16.6856 -16.6856 -16.6840 -16.6840 -16.1179 -16.1179 -16.1003 -16.1003 -7.5398 -7.5398 -7.5052 -7.5052 -4.5738 -4.5738 -4.4322 -4.4322 -4.0233 -4.0233 -3.9486 -3.9486 -3.8699 -3.8699 -3.7019 -3.7019 -3.4651 -3.4651 -3.3136 -3.3136 -2.7421 -2.7421 -2.5018 -2.5018 -1.7929 -1.7929 -1.7103 -1.7103 -0.0576 -0.0576 -0.0401 -0.0401 0.2877 0.2877 0.4201 0.4201 0.6030 0.6030 0.7621 0.7621 1.1561 1.1561 1.1936 1.1936 1.9314 1.9314 1.9828 1.9828 2.0663 2.0663 2.1517 2.1517 6.3619 6.3619 6.5195 6.5195 9.5355 9.5355 9.7247 9.7247 11.7552 11.7552 11.9681 11.9681 12.4651 12.4651 12.5017 12.5017 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 0.0000 0.0000 0.0000 0.0000 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 ( 18860 PWs) bands (ev): -40.3137 -40.3137 -40.3134 -40.3134 -40.3094 -40.3094 -40.3091 -40.3091 -19.1435 -19.1435 -19.1213 -19.1213 -18.2563 -18.2563 -18.2298 -18.2298 -16.7740 -16.7740 -16.7283 -16.7283 -16.1503 -16.1503 -16.1040 -16.1040 -7.3798 -7.3798 -7.3242 -7.3242 -4.7469 -4.7469 -4.6224 -4.6224 -3.7395 -3.7395 -3.6045 -3.6045 -3.5817 -3.5817 -3.3763 -3.3763 -2.6914 -2.6914 -2.4475 -2.4475 -2.4084 -2.4084 -2.4001 -2.4001 -1.5713 -1.5713 -1.5275 -1.5275 -0.1735 -0.1735 -0.1637 -0.1637 0.7137 0.7137 0.7611 0.7611 0.9259 0.9259 0.9611 0.9611 1.3568 1.3568 1.3920 1.3920 1.9418 1.9418 2.0304 2.0304 2.1807 2.1807 2.2023 2.2023 5.9249 5.9249 5.9619 5.9619 9.3828 9.3828 9.4724 9.4724 10.0712 10.0712 10.5383 10.5383 10.7969 10.7969 11.4438 11.4438 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 0.0000 0.0000 0.0000 0.0000 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 0.1906 ( 18866 PWs) bands (ev): -40.3136 -40.3136 -40.3135 -40.3135 -40.3093 -40.3093 -40.3091 -40.3091 -19.1376 -19.1376 -19.1264 -19.1264 -18.2516 -18.2516 -18.2384 -18.2384 -16.7570 -16.7570 -16.7337 -16.7337 -16.1436 -16.1436 -16.1201 -16.1201 -7.3622 -7.3622 -7.3343 -7.3343 -4.6391 -4.6391 -4.5594 -4.5594 -4.0334 -4.0334 -4.0137 -4.0137 -3.2323 -3.2323 -3.1646 -3.1646 -2.6479 -2.6479 -2.5122 -2.5122 -2.4019 -2.4019 -2.3937 -2.3937 -1.5696 -1.5696 -1.5479 -1.5479 -0.1674 -0.1674 -0.1622 -0.1622 0.7490 0.7490 0.7937 0.7937 0.9586 0.9586 0.9699 0.9699 1.3075 1.3075 1.3303 1.3303 1.9327 1.9327 1.9774 1.9774 2.1975 2.1975 2.2115 2.2115 5.9386 5.9386 5.9573 5.9573 9.4215 9.4215 9.4746 9.4746 10.1853 10.1853 10.4486 10.4486 10.9100 10.9100 11.2587 11.2587 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 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.0537 ( 18843 PWs) bands (ev): -40.3133 -40.3133 -40.3130 -40.3130 -40.3091 -40.3091 -40.3089 -40.3089 -19.1130 -19.1130 -19.0934 -19.0934 -18.2527 -18.2527 -18.2307 -18.2307 -16.7570 -16.7570 -16.7169 -16.7169 -16.1485 -16.1485 -16.1104 -16.1104 -7.3899 -7.3899 -7.3464 -7.3464 -4.7026 -4.7026 -4.6007 -4.6007 -3.8635 -3.8635 -3.8175 -3.8175 -3.4073 -3.4073 -3.2607 -3.2607 -2.7846 -2.7846 -2.7622 -2.7622 -2.6469 -2.6469 -2.4852 -2.4852 -1.5043 -1.5043 -1.4173 -1.4173 -0.1897 -0.1897 -0.0896 -0.0896 0.6066 0.6066 0.7643 0.7643 0.8253 0.8253 0.9346 0.9346 1.3422 1.3422 1.4127 1.4127 1.9415 1.9415 2.0062 2.0062 2.1356 2.1356 2.2295 2.2295 5.9968 5.9968 6.0442 6.0442 9.4575 9.4575 9.5927 9.5927 10.1039 10.1039 10.6886 10.6886 11.0441 11.0441 11.6815 11.6815 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 0.0000 0.0000 0.0000 0.0000 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 0.1896 0.1369 ( 18854 PWs) bands (ev): -40.3132 -40.3132 -40.3130 -40.3130 -40.3091 -40.3091 -40.3089 -40.3089 -19.1111 -19.1111 -19.0951 -19.0951 -18.2524 -18.2524 -18.2319 -18.2319 -16.7526 -16.7526 -16.7190 -16.7190 -16.1490 -16.1490 -16.1115 -16.1115 -7.3920 -7.3920 -7.3458 -7.3458 -4.7124 -4.7124 -4.5914 -4.5914 -3.8332 -3.8332 -3.8075 -3.8075 -3.4003 -3.4003 -3.3140 -3.3140 -2.7921 -2.7921 -2.7192 -2.7192 -2.6864 -2.6864 -2.4721 -2.4721 -1.5055 -1.5055 -1.4320 -1.4320 -0.1913 -0.1913 -0.0881 -0.0881 0.6400 0.6400 0.7570 0.7570 0.8734 0.8734 0.9504 0.9504 1.2906 1.2906 1.3699 1.3699 1.9383 1.9383 2.0253 2.0253 2.1249 2.1249 2.2358 2.2358 6.0121 6.0121 6.0441 6.0441 9.4914 9.4914 9.5572 9.5572 10.1513 10.1513 10.6873 10.6873 11.0310 11.0310 11.6721 11.6721 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 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.2443 ( 18836 PWs) bands (ev): -40.3132 -40.3132 -40.3131 -40.3131 -40.3091 -40.3091 -40.3090 -40.3090 -19.1047 -19.1047 -19.1009 -19.1009 -18.2444 -18.2444 -18.2427 -18.2427 -16.7350 -16.7350 -16.7277 -16.7277 -16.1355 -16.1355 -16.1323 -16.1323 -7.3691 -7.3691 -7.3614 -7.3614 -4.5683 -4.5683 -4.5423 -4.5423 -4.0947 -4.0947 -4.0877 -4.0877 -3.1992 -3.1992 -3.1547 -3.1547 -2.8239 -2.8239 -2.7307 -2.7307 -2.5686 -2.5686 -2.5385 -2.5385 -1.5086 -1.5086 -1.4346 -1.4346 -0.1867 -0.1867 -0.0845 -0.0845 0.6510 0.6510 0.7649 0.7649 0.8883 0.8883 0.9537 0.9537 1.2658 1.2658 1.3529 1.3529 1.9304 1.9304 1.9654 1.9654 2.1405 2.1405 2.2461 2.2461 6.0216 6.0216 6.0382 6.0382 9.5049 9.5049 9.5894 9.5894 10.1743 10.1743 10.6963 10.6963 11.0276 11.0276 11.5632 11.5632 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 0.0000 0.0000 0.0000 0.0000 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 0.3791-0.1074 ( 18805 PWs) bands (ev): -40.3123 -40.3123 -40.3120 -40.3120 -40.3087 -40.3087 -40.3084 -40.3084 -19.0357 -19.0357 -19.0227 -19.0227 -18.2463 -18.2463 -18.2355 -18.2355 -16.7162 -16.7162 -16.6907 -16.6907 -16.1433 -16.1433 -16.1256 -16.1256 -7.4231 -7.4231 -7.4064 -7.4064 -4.5879 -4.5879 -4.5584 -4.5584 -4.0180 -4.0180 -3.9799 -3.9799 -3.4532 -3.4532 -3.3675 -3.3675 -3.1832 -3.1832 -3.1425 -3.1425 -2.6675 -2.6675 -2.5856 -2.5856 -1.4900 -1.4900 -1.4212 -1.4212 -0.1286 -0.1286 -0.0138 -0.0138 0.4061 0.4061 0.5329 0.5329 0.7884 0.7884 0.8177 0.8177 1.3462 1.3462 1.4264 1.4264 1.9273 1.9273 1.9730 1.9730 2.0792 2.0792 2.2293 2.2293 6.1218 6.1218 6.1943 6.1943 9.6066 9.6066 9.7791 9.7791 10.4645 10.4645 10.9918 10.9918 11.7475 11.7475 12.2096 12.2096 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 0.0000 0.0000 0.0000 0.0000 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 0.3791 0.0832 ( 18824 PWs) bands (ev): -40.3122 -40.3122 -40.3120 -40.3120 -40.3086 -40.3086 -40.3084 -40.3084 -19.0372 -19.0372 -19.0215 -19.0215 -18.2496 -18.2496 -18.2307 -18.2307 -16.7221 -16.7221 -16.6896 -16.6896 -16.1499 -16.1499 -16.1149 -16.1149 -7.4381 -7.4381 -7.3969 -7.3969 -4.7055 -4.7055 -4.5983 -4.5983 -3.7636 -3.7636 -3.6553 -3.6553 -3.5821 -3.5821 -3.4401 -3.4401 -3.2947 -3.2947 -3.2121 -3.2121 -2.7755 -2.7755 -2.5371 -2.5371 -1.4919 -1.4919 -1.4355 -1.4355 -0.1306 -0.1306 -0.0180 -0.0180 0.4484 0.4484 0.5754 0.5754 0.7407 0.7407 0.8265 0.8265 1.3274 1.3274 1.4092 1.4092 1.9429 1.9429 2.0219 2.0219 2.0735 2.0735 2.2210 2.2210 6.1340 6.1340 6.1813 6.1813 9.6242 9.6242 9.7291 9.7291 10.4778 10.4778 10.9863 10.9863 11.7420 11.7420 12.2869 12.2869 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 0.0000 0.0000 0.0000 0.0000 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 0.3791-0.2980 ( 18812 PWs) bands (ev): -40.3122 -40.3122 -40.3121 -40.3121 -40.3086 -40.3086 -40.3085 -40.3085 -19.0305 -19.0305 -19.0276 -19.0276 -18.2455 -18.2455 -18.2372 -18.2372 -16.7066 -16.7066 -16.6980 -16.6980 -16.1445 -16.1445 -16.1261 -16.1261 -7.4303 -7.4303 -7.4014 -7.4014 -4.6282 -4.6282 -4.5272 -4.5272 -3.9635 -3.9635 -3.9532 -3.9532 -3.4437 -3.4437 -3.4336 -3.4336 -3.2237 -3.2237 -3.1501 -3.1501 -2.6830 -2.6830 -2.5275 -2.5275 -1.4886 -1.4886 -1.4507 -1.4507 -0.1268 -0.1268 -0.0114 -0.0114 0.4535 0.4535 0.5580 0.5580 0.7671 0.7671 0.8678 0.8678 1.2799 1.2799 1.3700 1.3700 1.9379 1.9379 1.9994 1.9994 2.0664 2.0664 2.2285 2.2285 6.1593 6.1593 6.1853 6.1853 9.6499 9.6499 9.7460 9.7460 10.5129 10.5129 10.9882 10.9882 11.6710 11.6710 12.2531 12.2531 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 0.0000 0.0000 0.0000 0.0000 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 0.5687-0.1611 ( 18797 PWs) bands (ev): -40.3112 -40.3112 -40.3110 -40.3110 -40.3082 -40.3082 -40.3080 -40.3080 -18.9518 -18.9518 -18.9461 -18.9461 -18.2452 -18.2452 -18.2439 -18.2439 -16.6760 -16.6760 -16.6673 -16.6673 -16.1415 -16.1415 -16.1355 -16.1355 -7.4801 -7.4801 -7.4627 -7.4627 -4.5631 -4.5631 -4.4942 -4.4942 -4.0550 -4.0550 -4.0443 -4.0443 -3.7923 -3.7923 -3.7459 -3.7459 -3.2615 -3.2615 -3.2197 -3.2197 -2.7047 -2.7047 -2.5977 -2.5977 -1.5454 -1.5454 -1.4879 -1.4879 -0.0683 -0.0683 0.0072 0.0072 0.2179 0.2179 0.2981 0.2981 0.6731 0.6731 0.7530 0.7530 1.3693 1.3693 1.4204 1.4204 1.9316 1.9316 1.9680 1.9680 2.0506 2.0506 2.1765 2.1765 6.1768 6.1768 6.2708 6.2708 9.7447 9.7447 9.8937 9.8937 11.0999 11.0999 11.4394 11.4394 12.3713 12.3713 12.4719 12.4719 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 0.0000 0.0000 0.0000 0.0000 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 0.5687 0.0295 ( 18808 PWs) bands (ev): -40.3112 -40.3112 -40.3110 -40.3110 -40.3082 -40.3082 -40.3080 -40.3080 -18.9539 -18.9539 -18.9442 -18.9442 -18.2488 -18.2488 -18.2396 -18.2396 -16.6825 -16.6825 -16.6632 -16.6632 -16.1460 -16.1460 -16.1291 -16.1291 -7.4803 -7.4803 -7.4633 -7.4633 -4.6350 -4.6350 -4.5932 -4.5932 -3.9254 -3.9254 -3.8523 -3.8523 -3.7858 -3.7858 -3.7179 -3.7179 -3.3309 -3.3309 -3.1970 -3.1970 -2.8079 -2.8079 -2.6711 -2.6711 -1.5440 -1.5440 -1.5006 -1.5006 -0.0731 -0.0731 -0.0013 -0.0013 0.2804 0.2804 0.3541 0.3541 0.6596 0.6596 0.6830 0.6830 1.3810 1.3810 1.4319 1.4319 1.9194 1.9194 1.9658 1.9658 2.0843 2.0843 2.1861 2.1861 6.1805 6.1805 6.2355 6.2355 9.7540 9.7540 9.8426 9.8426 11.0919 11.0919 11.4323 11.4323 12.3633 12.3633 12.4255 12.4255 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 0.0000 0.0000 0.0000 0.0000 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 0.5687-0.3517 ( 18818 PWs) bands (ev): -40.3112 -40.3112 -40.3111 -40.3111 -40.3081 -40.3081 -40.3081 -40.3081 -18.9510 -18.9510 -18.9469 -18.9469 -18.2493 -18.2493 -18.2394 -18.2394 -16.6782 -16.6782 -16.6669 -16.6669 -16.1485 -16.1485 -16.1269 -16.1269 -7.4887 -7.4887 -7.4570 -7.4570 -4.6493 -4.6493 -4.5512 -4.5512 -3.8800 -3.8800 -3.8683 -3.8683 -3.7903 -3.7903 -3.7424 -3.7424 -3.3862 -3.3862 -3.2661 -3.2661 -2.7843 -2.7843 -2.5758 -2.5758 -1.5371 -1.5371 -1.5218 -1.5218 -0.0657 -0.0657 0.0012 0.0012 0.2789 0.2789 0.3491 0.3491 0.6325 0.6325 0.7399 0.7399 1.3529 1.3529 1.3905 1.3905 1.9440 1.9440 1.9999 1.9999 2.0520 2.0520 2.1714 2.1714 6.2060 6.2060 6.2449 6.2449 9.7703 9.7703 9.8475 9.8475 11.1263 11.1263 11.4280 11.4280 12.3244 12.3244 12.5362 12.5362 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.7582 0.2148 ( 18806 PWs) bands (ev): -40.3108 -40.3108 -40.3105 -40.3105 -40.3081 -40.3081 -40.3078 -40.3078 -18.9145 -18.9145 -18.9122 -18.9122 -18.2507 -18.2507 -18.2452 -18.2452 -16.6594 -16.6594 -16.6588 -16.6588 -16.1468 -16.1468 -16.1327 -16.1327 -7.5110 -7.5110 -7.4843 -7.4843 -4.5844 -4.5844 -4.4810 -4.4810 -4.1025 -4.1025 -4.0985 -4.0985 -3.8239 -3.8239 -3.7936 -3.7936 -3.3405 -3.3405 -3.2784 -3.2784 -2.7477 -2.7477 -2.5714 -2.5714 -1.5721 -1.5721 -1.5171 -1.5171 -0.0264 -0.0264 -0.0208 -0.0208 0.1444 0.1444 0.2043 0.2043 0.6117 0.6117 0.7293 0.7293 1.3897 1.3897 1.4087 1.4087 1.9459 1.9459 1.9772 1.9772 2.0582 2.0582 2.1219 2.1219 6.1826 6.1826 6.2832 6.2832 9.7939 9.7939 9.9264 9.9264 11.5259 11.5259 11.7479 11.7479 12.3553 12.3553 12.3721 12.3721 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.7582 0.4055 ( 18807 PWs) bands (ev): -40.3107 -40.3107 -40.3106 -40.3106 -40.3080 -40.3080 -40.3079 -40.3079 -18.9139 -18.9139 -18.9127 -18.9127 -18.2493 -18.2493 -18.2466 -18.2466 -16.6592 -16.6592 -16.6589 -16.6589 -16.1434 -16.1434 -16.1363 -16.1363 -7.5038 -7.5038 -7.4904 -7.4904 -4.6238 -4.6238 -4.5796 -4.5796 -4.0010 -4.0010 -3.9517 -3.9517 -3.8733 -3.8733 -3.7910 -3.7910 -3.3140 -3.3140 -3.2294 -3.2294 -2.8059 -2.8059 -2.6878 -2.6878 -1.5644 -1.5644 -1.5382 -1.5382 -0.0365 -0.0365 -0.0271 -0.0271 0.2227 0.2227 0.2578 0.2578 0.5990 0.5990 0.6573 0.6573 1.4028 1.4028 1.4167 1.4167 1.9282 1.9282 1.9489 1.9489 2.1029 2.1029 2.1397 2.1397 6.1920 6.1920 6.2419 6.2419 9.8081 9.8081 9.8732 9.8732 11.5650 11.5650 11.6719 11.6719 12.3354 12.3354 12.3494 12.3494 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 0.0000 0.0000 0.0000 0.0000 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 2.9912 ev ! total energy = -369.16578601 Ry Harris-Foulkes estimate = -369.16578602 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.28466527 Ry hartree contribution = 119.53294811 Ry xc contribution = -93.26504278 Ry ewald contribution = -218.14902607 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file LiCO2.save init_run : 10.31s CPU 10.68s WALL ( 1 calls) electrons : 398.59s CPU 413.90s WALL ( 1 calls) Called by init_run: wfcinit : 9.58s CPU 9.77s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 349.79s CPU 364.44s WALL ( 17 calls) sum_band : 47.89s CPU 48.25s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.13s CPU 0.13s WALL ( 18 calls) newd : 0.59s CPU 0.59s WALL ( 18 calls) mix_rho : 0.16s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.55s CPU 1.69s WALL ( 1365 calls) cegterg : 337.49s CPU 349.84s WALL ( 663 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.09s WALL ( 663 calls) addusdens : 0.52s CPU 0.56s WALL ( 17 calls) Called by *egterg: h_psi : 237.62s CPU 239.39s WALL ( 2776 calls) s_psi : 14.18s CPU 14.16s WALL ( 2776 calls) g_psi : 0.74s CPU 0.70s WALL ( 2074 calls) cdiaghg : 40.63s CPU 41.26s WALL ( 2737 calls) cegterg:over : 18.35s CPU 18.32s WALL ( 2074 calls) cegterg:upda : 17.92s CPU 17.91s WALL ( 2074 calls) cegterg:last : 5.79s CPU 5.76s WALL ( 663 calls) cdiaghg:chol : 2.24s CPU 2.47s WALL ( 2737 calls) cdiaghg:inve : 1.97s CPU 1.82s WALL ( 2737 calls) cdiaghg:para : 3.12s CPU 3.16s WALL ( 5474 calls) Called by h_psi: h_psi:vloc : 207.35s CPU 208.72s WALL ( 2776 calls) h_psi:vnl : 28.73s CPU 28.91s WALL ( 2776 calls) add_vuspsi : 12.93s CPU 13.15s WALL ( 2776 calls) General routines calbec : 21.18s CPU 21.13s WALL ( 3439 calls) fft : 0.18s CPU 0.19s WALL ( 338 calls) fftw : 231.51s CPU 233.18s WALL ( 796980 calls) Parallel routines fft_scatter : 66.76s CPU 67.19s WALL ( 797318 calls) PWSCF : 6m58.76s CPU 7m19.96s WALL This run was terminated on: 17:10:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=