Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:48 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 82 22 3923 3923 563 Max 83 83 23 3928 3928 568 Sum 2971 2971 815 141297 141297 20369 bravais-lattice index = 14 lattice parameter (alat) = 8.2165 a.u. unit-cell volume = 1000.2140 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 8.216529 celldm(2)= 1.342686 celldm(3)= 1.483211 celldm(4)= 0.424516 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 1.342686 0.000000 ) a(3) = ( 0.000000 0.629646 1.342930 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.744776 -0.349195 ) b(3) = ( 0.000000 0.000000 0.744641 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) B 3.00 10.81100 B( 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 ) ( 0.3148230 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6714648 ) 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 ) ( 0.3148230 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6714648 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.1861602), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.3723203), wk = 0.0125000 k( 4) = ( 0.0000000 0.1861939 -0.0872989), wk = 0.0250000 k( 5) = ( 0.0000000 0.1861939 0.0988613), wk = 0.0250000 k( 6) = ( 0.0000000 0.1861939 -0.4596192), wk = 0.0250000 k( 7) = ( 0.0000000 0.1861939 -0.2734590), wk = 0.0250000 k( 8) = ( 0.0000000 -0.3723878 0.1745977), wk = 0.0125000 k( 9) = ( 0.0000000 -0.3723878 0.3607579), wk = 0.0250000 k( 10) = ( 0.0000000 -0.3723878 -0.1977226), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.1861602), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.3723203), wk = 0.0250000 k( 14) = ( 0.2000000 0.1861939 -0.0872989), wk = 0.0500000 k( 15) = ( 0.2000000 0.1861939 0.0988613), wk = 0.0500000 k( 16) = ( 0.2000000 0.1861939 -0.4596192), wk = 0.0500000 k( 17) = ( 0.2000000 0.1861939 -0.2734590), wk = 0.0500000 k( 18) = ( 0.2000000 -0.3723878 0.1745977), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3723878 0.3607579), wk = 0.0500000 k( 20) = ( 0.2000000 -0.3723878 -0.1977226), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.1861602), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.3723203), wk = 0.0250000 k( 24) = ( 0.4000000 0.1861939 -0.0872989), wk = 0.0500000 k( 25) = ( 0.4000000 0.1861939 0.0988613), wk = 0.0500000 k( 26) = ( 0.4000000 0.1861939 -0.4596192), wk = 0.0500000 k( 27) = ( 0.4000000 0.1861939 -0.2734590), wk = 0.0500000 k( 28) = ( 0.4000000 -0.3723878 0.1745977), wk = 0.0250000 k( 29) = ( 0.4000000 -0.3723878 0.3607579), wk = 0.0500000 k( 30) = ( 0.4000000 -0.3723878 -0.1977226), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 15) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0500000 k( 16) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 17) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 20) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 24) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0500000 k( 25) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0500000 k( 26) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 27) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0500000 k( 28) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 30) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 141297 G-vectors FFT dimensions: ( 54, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 1006, 86) NL pseudopotentials 1.72 Mb ( 503, 224) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3924) G-vector shells 0.03 Mb ( 3891) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.28 Mb ( 1006, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.59 Mb ( 224, 2, 86) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.98043, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 26.5 secs total energy = -344.29461127 Ry Harris-Foulkes estimate = -346.46059379 Ry estimated scf accuracy < 3.08591489 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.0 secs total energy = -344.88240345 Ry Harris-Foulkes estimate = -346.48483819 Ry estimated scf accuracy < 3.35616938 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 60.8 secs total energy = -345.27570865 Ry Harris-Foulkes estimate = -345.36216231 Ry estimated scf accuracy < 0.21443228 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 4.5 negative rho (up, down): 2.296E-04 0.000E+00 total cpu time spent up to now is 83.5 secs total energy = -345.60068215 Ry Harris-Foulkes estimate = -345.66647351 Ry estimated scf accuracy < 0.17239675 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 negative rho (up, down): 2.666E-04 0.000E+00 total cpu time spent up to now is 95.4 secs total energy = -345.59132624 Ry Harris-Foulkes estimate = -345.60984723 Ry estimated scf accuracy < 0.03859150 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-05, avg # of iterations = 3.1 negative rho (up, down): 3.230E-04 0.000E+00 total cpu time spent up to now is 115.1 secs total energy = -345.62028200 Ry Harris-Foulkes estimate = -345.62366119 Ry estimated scf accuracy < 0.01636220 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 1.5 negative rho (up, down): 3.612E-04 0.000E+00 total cpu time spent up to now is 127.3 secs total energy = -345.61698453 Ry Harris-Foulkes estimate = -345.62053321 Ry estimated scf accuracy < 0.00932381 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 4.1 negative rho (up, down): 3.618E-04 0.000E+00 total cpu time spent up to now is 143.2 secs total energy = -345.61884107 Ry Harris-Foulkes estimate = -345.61880939 Ry estimated scf accuracy < 0.00019581 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 4.8 negative rho (up, down): 3.649E-04 0.000E+00 total cpu time spent up to now is 163.0 secs total energy = -345.61911141 Ry Harris-Foulkes estimate = -345.61910504 Ry estimated scf accuracy < 0.00010964 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 negative rho (up, down): 3.776E-04 0.000E+00 total cpu time spent up to now is 175.0 secs total energy = -345.61907031 Ry Harris-Foulkes estimate = -345.61911293 Ry estimated scf accuracy < 0.00012929 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.3 negative rho (up, down): 3.797E-04 0.000E+00 total cpu time spent up to now is 187.1 secs total energy = -345.61907063 Ry Harris-Foulkes estimate = -345.61907753 Ry estimated scf accuracy < 0.00003593 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 3.0 negative rho (up, down): 3.819E-04 0.000E+00 total cpu time spent up to now is 202.5 secs total energy = -345.61907789 Ry Harris-Foulkes estimate = -345.61907879 Ry estimated scf accuracy < 0.00000615 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 2.0 negative rho (up, down): 3.840E-04 0.000E+00 total cpu time spent up to now is 214.9 secs total energy = -345.61907712 Ry Harris-Foulkes estimate = -345.61907816 Ry estimated scf accuracy < 0.00000367 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 3.0 negative rho (up, down): 3.851E-04 0.000E+00 total cpu time spent up to now is 229.5 secs total energy = -345.61907733 Ry Harris-Foulkes estimate = -345.61907767 Ry estimated scf accuracy < 0.00000091 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.4 negative rho (up, down): 3.855E-04 0.000E+00 total cpu time spent up to now is 246.6 secs total energy = -345.61907763 Ry Harris-Foulkes estimate = -345.61907762 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 3.0 negative rho (up, down): 3.855E-04 0.000E+00 total cpu time spent up to now is 260.7 secs total energy = -345.61907765 Ry Harris-Foulkes estimate = -345.61907765 Ry estimated scf accuracy < 0.00000028 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 2.8 negative rho (up, down): 3.856E-04 0.000E+00 total cpu time spent up to now is 274.7 secs total energy = -345.61907750 Ry Harris-Foulkes estimate = -345.61907766 Ry estimated scf accuracy < 0.00000033 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 4.3 negative rho (up, down): 3.855E-04 0.000E+00 total cpu time spent up to now is 293.8 secs total energy = -345.61907756 Ry Harris-Foulkes estimate = -345.61907757 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 3.2 negative rho (up, down): 3.855E-04 0.000E+00 total cpu time spent up to now is 307.3 secs total energy = -345.61907756 Ry Harris-Foulkes estimate = -345.61907756 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 3.0 negative rho (up, down): 3.855E-04 0.000E+00 total cpu time spent up to now is 323.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17671 PWs) bands (ev): -39.4229 -39.4229 -39.3951 -39.3951 -39.3944 -39.3944 -39.3767 -39.3767 -17.5151 -17.5151 -17.3133 -17.3133 -15.6904 -15.6904 -15.6896 -15.6896 -14.4823 -14.4823 -14.4554 -14.4554 -14.3052 -14.3052 -14.1269 -14.1269 -6.1190 -6.1190 -6.0997 -6.0997 -4.2286 -4.2286 -4.2202 -4.2202 -3.0387 -3.0387 -2.1979 -2.1979 -2.0019 -2.0019 -1.4307 -1.4307 -1.4270 -1.4270 -1.0835 -1.0835 0.0698 0.0698 0.4170 0.4170 0.5919 0.5919 0.8040 0.8040 0.8676 0.8676 1.0101 1.0101 1.0275 1.0275 1.1511 1.1511 1.3903 1.3903 1.4236 1.4236 1.8965 1.8965 2.2182 2.2182 2.3380 2.3380 2.5829 2.5829 8.2235 8.2235 8.7111 8.7111 8.9401 8.9401 11.2227 11.2227 11.4842 11.4842 12.8726 12.8726 13.0667 13.0667 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 0.0000 0.0000 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 0.1862 ( 17634 PWs) bands (ev): -39.4204 -39.4204 -39.4043 -39.4043 -39.3866 -39.3866 -39.3777 -39.3777 -17.4865 -17.4865 -17.3439 -17.3439 -15.6900 -15.6900 -15.6894 -15.6894 -14.4876 -14.4876 -14.4656 -14.4656 -14.2703 -14.2703 -14.1473 -14.1473 -6.1175 -6.1175 -6.1039 -6.1039 -4.2282 -4.2282 -4.2225 -4.2225 -2.7959 -2.7959 -2.1852 -2.1852 -2.0487 -2.0487 -1.4805 -1.4805 -1.3776 -1.3776 -1.3438 -1.3438 0.1183 0.1183 0.4256 0.4256 0.5083 0.5083 0.7260 0.7260 0.8567 0.8567 0.9947 0.9947 1.0323 1.0323 1.2791 1.2791 1.3438 1.3438 1.5511 1.5511 1.7598 1.7598 2.2075 2.2075 2.3378 2.3378 2.5590 2.5590 8.7277 8.7277 8.7723 8.7723 8.8801 8.8801 11.1605 11.1605 11.6791 11.6791 12.3219 12.3219 12.6689 12.6689 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 0.0000 0.0000 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 0.0000-0.3723 ( 17654 PWs) bands (ev): -39.4136 -39.4136 -39.4136 -39.4136 -39.3809 -39.3809 -39.3809 -39.3809 -17.4162 -17.4162 -17.4162 -17.4162 -15.6894 -15.6894 -15.6894 -15.6894 -14.4834 -14.4834 -14.4834 -14.4834 -14.2025 -14.2025 -14.2025 -14.2025 -6.1121 -6.1121 -6.1121 -6.1121 -4.2263 -4.2263 -4.2263 -4.2263 -2.2031 -2.2031 -2.2031 -2.2031 -2.0926 -2.0926 -2.0926 -2.0926 -1.3414 -1.3414 -1.3414 -1.3414 0.3017 0.3017 0.3017 0.3017 0.5156 0.5156 0.5156 0.5156 0.9485 0.9485 0.9485 0.9485 1.1071 1.1071 1.1071 1.1071 1.5574 1.5574 1.5574 1.5574 1.8946 1.8946 1.8946 1.8946 2.4795 2.4795 2.4795 2.4795 8.7811 8.7811 8.7811 8.7811 10.0768 10.0768 10.0768 10.0768 12.0110 12.0110 12.0110 12.0110 12.5707 12.5707 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 0.0000 0.0000 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 0.1862-0.0873 ( 17639 PWs) bands (ev): -39.4228 -39.4228 -39.3951 -39.3951 -39.3944 -39.3944 -39.3767 -39.3767 -17.5094 -17.5094 -17.3182 -17.3182 -15.6946 -15.6946 -15.6854 -15.6854 -14.6015 -14.6015 -14.4470 -14.4470 -14.1868 -14.1868 -14.1281 -14.1281 -6.1058 -6.1058 -6.1057 -6.1057 -4.2826 -4.2826 -4.2257 -4.2257 -2.9700 -2.9700 -2.2482 -2.2482 -2.1891 -2.1891 -1.2655 -1.2655 -1.1742 -1.1742 -1.0590 -1.0590 -0.0797 -0.0797 0.4008 0.4008 0.4113 0.4113 0.7767 0.7767 0.8822 0.8822 0.9806 0.9806 0.9971 0.9971 1.4615 1.4615 1.4725 1.4725 1.5207 1.5207 1.7800 1.7800 2.0728 2.0728 2.3299 2.3299 2.4102 2.4102 8.5075 8.5075 8.6744 8.6744 9.0042 9.0042 11.2980 11.2980 11.3082 11.3082 12.7477 12.7477 13.1016 13.1030 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 0.0000 0.0000 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 0.1862 0.0989 ( 17658 PWs) bands (ev): -39.4204 -39.4204 -39.4043 -39.4043 -39.3866 -39.3866 -39.3777 -39.3777 -17.4863 -17.4863 -17.3436 -17.3436 -15.6898 -15.6898 -15.6892 -15.6892 -14.5390 -14.5390 -14.5057 -14.5057 -14.2157 -14.2157 -14.1039 -14.1039 -6.1141 -6.1141 -6.1002 -6.1002 -4.2572 -4.2572 -4.2504 -4.2504 -2.8204 -2.8204 -2.2573 -2.2573 -2.1592 -2.1592 -1.4986 -1.4986 -1.2076 -1.2076 -1.1191 -1.1191 0.0186 0.0186 0.4896 0.4896 0.5658 0.5658 0.8787 0.8787 0.8861 0.8861 0.9649 0.9649 0.9896 0.9896 1.2846 1.2846 1.3627 1.3627 1.4616 1.4616 1.9144 1.9144 1.9518 1.9518 2.2518 2.2518 2.4597 2.4597 8.7505 8.7505 8.7864 8.7864 8.8950 8.8950 11.0183 11.0183 11.6172 11.6172 12.4565 12.4565 13.0554 13.0555 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 0.0000 0.0000 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 0.1862-0.4596 ( 17652 PWs) bands (ev): -39.4136 -39.4136 -39.4135 -39.4135 -39.3809 -39.3809 -39.3809 -39.3809 -17.4213 -17.4213 -17.4105 -17.4105 -15.6935 -15.6935 -15.6851 -15.6851 -14.5740 -14.5740 -14.4639 -14.4639 -14.2147 -14.2147 -14.1127 -14.1127 -6.1183 -6.1183 -6.0987 -6.0987 -4.2875 -4.2875 -4.2213 -4.2213 -2.3743 -2.3743 -2.3060 -2.3060 -2.0578 -2.0578 -2.0024 -2.0024 -1.3135 -1.3135 -1.0717 -1.0717 0.0975 0.0975 0.4149 0.4149 0.5338 0.5338 0.8192 0.8192 0.9609 0.9609 0.9789 0.9789 1.0784 1.0784 1.1025 1.1025 1.3746 1.3746 1.6800 1.6800 1.7789 1.7789 1.8633 1.8633 2.2622 2.2622 2.4641 2.4641 8.7418 8.7418 8.8589 8.8589 9.8581 9.8581 10.3450 10.3450 11.8710 11.8710 12.0067 12.0067 12.4326 12.4326 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 0.0000 0.0000 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 0.1862-0.2735 ( 17664 PWs) bands (ev): -39.4203 -39.4203 -39.4043 -39.4043 -39.3866 -39.3866 -39.3777 -39.3777 -17.4786 -17.4786 -17.3510 -17.3510 -15.6960 -15.6960 -15.6835 -15.6835 -14.6144 -14.6144 -14.4278 -14.4278 -14.1763 -14.1763 -14.1460 -14.1460 -6.1139 -6.1139 -6.1002 -6.1002 -4.2984 -4.2984 -4.2112 -4.2112 -2.7141 -2.7141 -2.2615 -2.2615 -2.1477 -2.1477 -1.5151 -1.5151 -1.2611 -1.2611 -1.0833 -1.0833 0.0156 0.0156 0.2404 0.2404 0.4432 0.4432 0.8351 0.8351 0.8381 0.8381 0.9964 0.9964 1.0412 1.0412 1.3466 1.3466 1.5564 1.5564 1.6333 1.6333 1.6690 1.6690 1.9997 1.9997 2.3402 2.3402 2.4014 2.4014 8.6686 8.6686 8.9517 8.9517 9.2073 9.2073 11.0948 11.0948 11.4128 11.4128 12.1303 12.1303 12.5547 12.5547 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 0.0000 0.0000 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 = 0.0000-0.3724 0.1746 ( 17670 PWs) bands (ev): -39.4228 -39.4228 -39.3951 -39.3951 -39.3944 -39.3944 -39.3767 -39.3767 -17.5037 -17.5037 -17.3230 -17.3230 -15.6989 -15.6989 -15.6812 -15.6812 -14.6738 -14.6738 -14.4386 -14.4386 -14.1293 -14.1293 -14.1151 -14.1151 -6.1116 -6.1116 -6.0923 -6.0923 -4.3431 -4.3431 -4.2224 -4.2224 -2.9480 -2.9480 -2.2833 -2.2833 -2.1770 -2.1770 -1.2260 -1.2260 -1.1969 -1.1969 -0.8049 -0.8049 -0.1406 -0.1406 0.0935 0.0935 0.4623 0.4623 0.7746 0.7746 0.8525 0.8525 1.0287 1.0287 1.0522 1.0522 1.5308 1.5308 1.6029 1.6029 1.6903 1.6903 1.7254 1.7254 1.9761 1.9761 2.1764 2.1764 2.2243 2.2243 8.6389 8.6389 8.8157 8.8157 9.1044 9.1044 11.0209 11.0209 11.4125 11.4125 12.5698 12.5698 12.6974 12.6974 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 0.0000 0.0000 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 = 0.0000-0.3724 0.3608 ( 17664 PWs) bands (ev): -39.4203 -39.4203 -39.4043 -39.4043 -39.3866 -39.3866 -39.3777 -39.3777 -17.4783 -17.4783 -17.3507 -17.3507 -15.6958 -15.6958 -15.6833 -15.6833 -14.6416 -14.6416 -14.4761 -14.4761 -14.1246 -14.1246 -14.1156 -14.1156 -6.1102 -6.1102 -6.0966 -6.0966 -4.3253 -4.3253 -4.2400 -4.2400 -2.7779 -2.7779 -2.2598 -2.2598 -2.1988 -2.1988 -1.6039 -1.6039 -1.1182 -1.1182 -0.8059 -0.8059 0.0138 0.0138 0.1122 0.1122 0.4928 0.4928 0.8497 0.8497 0.8814 0.8814 1.0418 1.0418 1.0485 1.0485 1.4407 1.4407 1.5294 1.5294 1.6174 1.6174 1.7595 1.7595 1.9179 1.9179 2.1747 2.1747 2.2069 2.2069 8.6852 8.6852 8.9671 8.9671 9.2285 9.2285 10.9756 10.9756 11.3177 11.3177 12.3322 12.3322 12.8009 12.8009 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 0.0000 0.0000 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 = 0.0000-0.3724-0.1977 ( 17672 PWs) bands (ev): -39.4136 -39.4136 -39.4136 -39.4136 -39.3809 -39.3809 -39.3809 -39.3809 -17.4157 -17.4157 -17.4157 -17.4157 -15.6890 -15.6890 -15.6890 -15.6890 -14.5613 -14.5613 -14.5613 -14.5613 -14.1181 -14.1181 -14.1181 -14.1181 -6.1048 -6.1048 -6.1048 -6.1048 -4.2826 -4.2826 -4.2826 -4.2826 -2.3418 -2.3418 -2.3418 -2.3418 -2.1552 -2.1552 -2.1552 -2.1552 -0.9482 -0.9482 -0.9482 -0.9482 0.1388 0.1388 0.1388 0.1388 0.8288 0.8288 0.8288 0.8288 0.9512 0.9512 0.9512 0.9512 1.0745 1.0745 1.0745 1.0745 1.5631 1.5631 1.5631 1.5631 1.8191 1.8191 1.8191 1.8191 2.1847 2.1847 2.1847 2.1847 8.8253 8.8253 8.8253 8.8253 10.0619 10.0619 10.0619 10.0619 11.8914 11.8914 11.8914 11.8914 13.1175 13.1175 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 0.0000 0.0000 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 ( 17647 PWs) bands (ev): -39.4194 -39.4194 -39.3965 -39.3965 -39.3934 -39.3934 -39.3794 -39.3794 -17.3782 -17.3782 -17.1842 -17.1842 -15.9303 -15.9303 -15.8645 -15.8645 -14.4690 -14.4690 -14.4326 -14.4326 -14.3234 -14.3234 -14.1642 -14.1642 -5.8154 -5.8154 -5.7877 -5.7877 -4.3695 -4.3695 -4.3211 -4.3211 -2.8172 -2.8172 -2.1985 -2.1985 -1.8941 -1.8941 -1.3299 -1.3299 -1.2845 -1.2845 -0.9314 -0.9314 -0.2200 -0.2200 0.0196 0.0196 0.4550 0.4550 0.5466 0.5466 0.6533 0.6533 0.7145 0.7145 1.2088 1.2088 1.2675 1.2675 1.4464 1.4464 1.4700 1.4700 2.0697 2.0697 2.2529 2.2529 2.2612 2.2612 2.4383 2.4383 8.6552 8.6552 8.9460 8.9460 9.3393 9.3393 10.8529 10.8529 11.4486 11.4486 12.5739 12.5739 12.6041 12.6041 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 0.0000 0.0000 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 0.1862 ( 17658 PWs) bands (ev): -39.4172 -39.4172 -39.4033 -39.4033 -39.3879 -39.3879 -39.3803 -39.3803 -17.3508 -17.3508 -17.2136 -17.2136 -15.9204 -15.9204 -15.8739 -15.8739 -14.4710 -14.4710 -14.4435 -14.4435 -14.2931 -14.2931 -14.1831 -14.1831 -5.8123 -5.8123 -5.7927 -5.7927 -4.3613 -4.3613 -4.3270 -4.3270 -2.5849 -2.5849 -2.1692 -2.1692 -1.9565 -1.9565 -1.3364 -1.3364 -1.2653 -1.2653 -1.2045 -1.2045 -0.1632 -0.1632 0.1288 0.1288 0.3161 0.3161 0.5116 0.5116 0.6680 0.6680 0.7091 0.7091 1.1766 1.1766 1.2636 1.2636 1.4659 1.4659 1.5608 1.5608 1.9082 1.9082 2.1180 2.1180 2.3653 2.3653 2.4615 2.4615 8.9876 8.9876 9.1356 9.1356 9.2555 9.2555 10.9434 10.9434 11.6233 11.6233 12.1063 12.1063 12.4218 12.4218 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 0.0000 0.0000 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 = 0.2000-0.0000-0.3723 ( 17644 PWs) bands (ev): -39.4113 -39.4113 -39.4113 -39.4113 -39.3831 -39.3831 -39.3831 -39.3831 -17.2831 -17.2831 -17.2831 -17.2831 -15.8969 -15.8969 -15.8969 -15.8969 -14.4629 -14.4629 -14.4629 -14.4629 -14.2332 -14.2332 -14.2332 -14.2332 -5.8035 -5.8035 -5.8034 -5.8034 -4.3430 -4.3430 -4.3429 -4.3429 -2.1083 -2.1083 -2.1070 -2.1070 -1.9465 -1.9465 -1.9456 -1.9456 -1.2289 -1.2289 -1.2288 -1.2288 0.0307 0.0307 0.0322 0.0322 0.3663 0.3663 0.3674 0.3674 0.6891 0.6891 0.6929 0.6929 1.1470 1.1470 1.1478 1.1478 1.6885 1.6885 1.6906 1.6906 1.8158 1.8158 1.8177 1.8177 2.4497 2.4497 2.4516 2.4516 9.0966 9.0966 9.0966 9.0966 10.2735 10.2735 10.2738 10.2738 11.8181 11.8181 11.8181 11.8181 12.4915 12.4918 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 0.0000 0.0000 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 0.1862-0.0873 ( 17662 PWs) bands (ev): -39.4193 -39.4193 -39.3965 -39.3965 -39.3934 -39.3934 -39.3794 -39.3794 -17.3729 -17.3729 -17.1890 -17.1890 -15.9274 -15.9274 -15.8684 -15.8684 -14.5640 -14.5640 -14.4271 -14.4271 -14.2300 -14.2300 -14.1638 -14.1638 -5.8049 -5.8049 -5.7887 -5.7887 -4.3856 -4.3856 -4.3211 -4.3211 -2.7557 -2.7557 -2.1246 -2.1246 -2.0835 -2.0835 -1.2144 -1.2144 -1.0969 -1.0969 -0.9580 -0.9580 -0.3445 -0.3445 0.0473 0.0473 0.2103 0.2103 0.4939 0.4939 0.6026 0.6026 0.6427 0.6427 1.1828 1.1828 1.3308 1.3308 1.5484 1.5484 1.6932 1.6932 1.9993 1.9993 2.0996 2.0996 2.3290 2.3290 2.4433 2.4433 8.8677 8.8677 8.9548 8.9548 9.3759 9.3759 10.9863 10.9863 11.2723 11.2723 12.4019 12.4019 12.4614 12.4614 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 0.0000 0.0000 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 0.1862 0.0989 ( 17643 PWs) bands (ev): -39.4172 -39.4172 -39.4033 -39.4033 -39.3879 -39.3879 -39.3803 -39.3803 -17.3507 -17.3507 -17.2134 -17.2134 -15.9206 -15.9206 -15.8741 -15.8741 -14.5113 -14.5113 -14.4772 -14.4772 -14.2491 -14.2491 -14.1484 -14.1484 -5.8078 -5.8078 -5.7886 -5.7886 -4.3724 -4.3724 -4.3370 -4.3370 -2.6059 -2.6059 -2.1800 -2.1800 -2.0108 -2.0108 -1.3385 -1.3385 -1.1607 -1.1607 -1.0810 -1.0810 -0.1515 -0.1515 -0.0407 -0.0407 0.3078 0.3078 0.5756 0.5756 0.6136 0.6136 0.6377 0.6377 1.2375 1.2375 1.2781 1.2781 1.3942 1.3942 1.6439 1.6439 1.9760 1.9760 2.1530 2.1530 2.2681 2.2681 2.4370 2.4370 8.9916 8.9916 9.1430 9.1430 9.2608 9.2608 10.7909 10.7909 11.5535 11.5535 12.2187 12.2187 12.7310 12.7310 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 0.0000 0.0000 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 0.1862-0.4596 ( 17650 PWs) bands (ev): -39.4113 -39.4113 -39.4112 -39.4112 -39.3831 -39.3831 -39.3831 -39.3831 -17.2881 -17.2881 -17.2778 -17.2778 -15.9008 -15.9008 -15.8934 -15.8934 -14.5387 -14.5387 -14.4445 -14.4445 -14.2415 -14.2415 -14.1630 -14.1630 -5.8062 -5.8062 -5.7922 -5.7922 -4.3626 -4.3626 -4.3443 -4.3443 -2.2565 -2.2565 -2.1185 -2.1185 -1.9308 -1.9308 -1.8327 -1.8327 -1.2394 -1.2394 -1.0648 -1.0648 -0.1252 -0.1252 0.1866 0.1866 0.2431 0.2431 0.3973 0.3973 0.5899 0.5899 0.6551 0.6551 1.0820 1.0820 1.3487 1.3487 1.6092 1.6092 1.6536 1.6536 1.8060 1.8060 2.0119 2.0119 2.3629 2.3629 2.4224 2.4224 9.0696 9.0696 9.1441 9.1441 10.0711 10.0711 10.4469 10.4469 11.8253 11.8253 11.8579 11.8579 12.1854 12.1854 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 0.0000 0.0000 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 0.1862-0.2735 ( 17678 PWs) bands (ev): -39.4172 -39.4172 -39.4033 -39.4033 -39.3879 -39.3879 -39.3803 -39.3803 -17.3433 -17.3433 -17.2205 -17.2205 -15.9162 -15.9162 -15.8792 -15.8792 -14.5743 -14.5743 -14.4117 -14.4117 -14.2052 -14.2052 -14.1952 -14.1952 -5.8025 -5.8025 -5.7930 -5.7930 -4.3806 -4.3806 -4.3236 -4.3236 -2.5134 -2.5134 -2.1652 -2.1652 -2.0109 -2.0109 -1.3511 -1.3511 -1.1998 -1.1998 -1.0757 -1.0757 -0.2667 -0.2667 0.0920 0.0920 0.2691 0.2691 0.3359 0.3359 0.5969 0.5969 0.6499 0.6499 1.1201 1.1201 1.4167 1.4167 1.5779 1.5779 1.7770 1.7770 1.8174 1.8174 2.0102 2.0102 2.3783 2.3783 2.4317 2.4317 8.9842 8.9842 9.2911 9.2911 9.4861 9.4861 11.0147 11.0147 11.4244 11.4244 11.8507 11.8507 12.2388 12.2388 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 0.0000 0.0000 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 = 0.2000-0.3724 0.1746 ( 17676 PWs) bands (ev): -39.4193 -39.4193 -39.3965 -39.3965 -39.3934 -39.3934 -39.3794 -39.3794 -17.3676 -17.3676 -17.1937 -17.1937 -15.9247 -15.9247 -15.8723 -15.8723 -14.6243 -14.6243 -14.4178 -14.4178 -14.1761 -14.1761 -14.1622 -14.1622 -5.7982 -5.7982 -5.7856 -5.7856 -4.4027 -4.4027 -4.3196 -4.3196 -2.7389 -2.7389 -2.1660 -2.1660 -1.9921 -1.9921 -1.1472 -1.1472 -1.0673 -1.0673 -0.8672 -0.8672 -0.3528 -0.3528 -0.2035 -0.2035 0.1915 0.1915 0.2746 0.2746 0.5350 0.5350 0.6517 0.6517 1.1565 1.1565 1.4278 1.4278 1.7742 1.7742 1.8935 1.8935 1.9178 1.9178 2.0599 2.0599 2.2410 2.2410 2.3717 2.3717 8.9430 8.9430 9.1390 9.1390 9.4366 9.4366 11.0145 11.0145 11.1492 11.1492 12.2206 12.2206 12.3043 12.3043 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 0.0000 0.0000 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 = 0.2000-0.3724 0.3608 ( 17658 PWs) bands (ev): -39.4171 -39.4171 -39.4033 -39.4033 -39.3879 -39.3879 -39.3803 -39.3803 -17.3432 -17.3432 -17.2203 -17.2203 -15.9164 -15.9164 -15.8794 -15.8794 -14.5962 -14.5962 -14.4508 -14.4508 -14.1724 -14.1724 -14.1622 -14.1622 -5.7978 -5.7978 -5.7889 -5.7889 -4.3917 -4.3917 -4.3334 -4.3334 -2.5732 -2.5732 -2.1319 -2.1319 -2.0234 -2.0234 -1.4449 -1.4449 -1.0870 -1.0870 -0.8441 -0.8441 -0.2160 -0.2160 -0.1410 -0.1410 0.0900 0.0900 0.4413 0.4413 0.5575 0.5575 0.6215 0.6215 1.1195 1.1195 1.4812 1.4812 1.6065 1.6065 1.7838 1.7838 1.9672 1.9672 2.0311 2.0311 2.2729 2.2729 2.3587 2.3587 8.9846 8.9846 9.2832 9.2832 9.5101 9.5101 10.8667 10.8667 11.3085 11.3085 12.0324 12.0324 12.5379 12.5379 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 0.0000 0.0000 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 = 0.2000-0.3724-0.1977 ( 17656 PWs) bands (ev): -39.4113 -39.4113 -39.4113 -39.4113 -39.3831 -39.3831 -39.3831 -39.3831 -17.2829 -17.2829 -17.2829 -17.2829 -15.8973 -15.8973 -15.8973 -15.8973 -14.5258 -14.5258 -14.5258 -14.5258 -14.1656 -14.1656 -14.1656 -14.1656 -5.7948 -5.7948 -5.7947 -5.7947 -4.3639 -4.3639 -4.3639 -4.3639 -2.1800 -2.1800 -2.1795 -2.1795 -1.9721 -1.9721 -1.9718 -1.9718 -0.9636 -0.9636 -0.9630 -0.9630 -0.1108 -0.1108 -0.1098 -0.1098 0.3388 0.3388 0.3395 0.3395 0.5737 0.5737 0.5741 0.5741 1.2588 1.2588 1.2601 1.2601 1.6222 1.6222 1.6238 1.6238 1.9937 1.9937 1.9974 1.9974 2.3240 2.3240 2.3244 2.3244 9.1175 9.1175 9.1175 9.1175 10.2092 10.2092 10.2097 10.2097 11.7538 11.7538 11.7549 11.7549 12.9097 12.9103 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 0.0000 0.0000 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 ( 17682 PWs) bands (ev): -39.4106 -39.4106 -39.4016 -39.4016 -39.3905 -39.3905 -39.3855 -39.3855 -16.9935 -16.9935 -16.8236 -16.8236 -16.4501 -16.4501 -16.3234 -16.3234 -14.4254 -14.4254 -14.3699 -14.3699 -14.3624 -14.3624 -14.2576 -14.2576 -5.2030 -5.2030 -5.1344 -5.1344 -4.7084 -4.7084 -4.6091 -4.6091 -2.1925 -2.1925 -1.8465 -1.8465 -1.5357 -1.5357 -1.3233 -1.3233 -1.2222 -1.2222 -1.1185 -1.1185 -0.5080 -0.5080 -0.2090 -0.2090 -0.1191 -0.1191 0.0734 0.0734 0.1135 0.1135 0.1803 0.1803 1.2182 1.2182 1.2253 1.2253 1.6856 1.6856 1.8868 1.8868 2.0076 2.0076 2.2458 2.2458 2.4077 2.4077 2.4351 2.4351 9.4761 9.4761 9.7085 9.7085 10.1261 10.1261 10.2538 10.2538 11.0798 11.0798 11.1240 11.1240 12.2815 12.2850 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 0.0000 0.0000 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 0.1862 ( 17659 PWs) bands (ev): -39.4095 -39.4095 -39.4032 -39.4032 -39.3895 -39.3895 -39.3860 -39.3860 -16.9695 -16.9695 -16.8496 -16.8496 -16.4312 -16.4312 -16.3418 -16.3418 -14.4194 -14.4194 -14.3743 -14.3743 -14.3510 -14.3510 -14.2728 -14.2728 -5.1923 -5.1923 -5.1438 -5.1438 -4.6914 -4.6914 -4.6212 -4.6212 -1.9963 -1.9963 -1.8158 -1.8158 -1.6087 -1.6087 -1.2629 -1.2629 -1.1515 -1.1515 -1.0765 -1.0765 -0.7351 -0.7351 -0.1876 -0.1876 -0.1487 -0.1487 -0.0404 -0.0404 0.0995 0.0995 0.1695 0.1695 1.2141 1.2141 1.2956 1.2956 1.5664 1.5664 1.8317 1.8317 1.9934 1.9934 2.2664 2.2664 2.3527 2.3527 2.4550 2.4550 9.5811 9.5811 9.9626 9.9626 10.0522 10.0522 10.3172 10.3172 11.2458 11.2458 11.4821 11.4821 12.1726 12.1726 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 0.0000 0.0000 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 = 0.4000-0.0000-0.3723 ( 17646 PWs) bands (ev): -39.4065 -39.4065 -39.4065 -39.4065 -39.3876 -39.3876 -39.3876 -39.3876 -16.9105 -16.9105 -16.9105 -16.9105 -16.3863 -16.3863 -16.3863 -16.3863 -14.3994 -14.3994 -14.3993 -14.3993 -14.3105 -14.3105 -14.3105 -14.3105 -5.1675 -5.1675 -5.1673 -5.1673 -4.6539 -4.6539 -4.6537 -4.6537 -1.7444 -1.7444 -1.7438 -1.7438 -1.4811 -1.4811 -1.4802 -1.4802 -1.1329 -1.1329 -1.1317 -1.1317 -0.5952 -0.5952 -0.5906 -0.5906 -0.0246 -0.0246 -0.0242 -0.0242 0.0718 0.0718 0.0780 0.0780 1.2883 1.2883 1.2897 1.2897 1.5866 1.5866 1.5869 1.5869 2.1266 2.1266 2.1275 2.1275 2.4147 2.4147 2.4170 2.4170 9.7861 9.7861 9.7861 9.7861 10.4206 10.4206 10.4207 10.4207 11.6046 11.6046 11.6048 11.6048 12.2736 12.2745 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 0.0000 0.0000 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 0.1862-0.0873 ( 17647 PWs) bands (ev): -39.4106 -39.4106 -39.4016 -39.4016 -39.3905 -39.3905 -39.3855 -39.3855 -16.9893 -16.9893 -16.8281 -16.8281 -16.4472 -16.4472 -16.3274 -16.3274 -14.4668 -14.4668 -14.3592 -14.3592 -14.3366 -14.3366 -14.2535 -14.2535 -5.1734 -5.1734 -5.1367 -5.1367 -4.6696 -4.6696 -4.6105 -4.6105 -2.1509 -2.1509 -1.6991 -1.6991 -1.6681 -1.6681 -1.2742 -1.2742 -1.1375 -1.1375 -1.0745 -1.0745 -0.5541 -0.5541 -0.2992 -0.2992 -0.1869 -0.1869 -0.1146 -0.1146 -0.0743 -0.0743 0.0759 0.0759 1.1188 1.1188 1.2218 1.2218 1.7986 1.7986 2.0149 2.0149 2.1125 2.1125 2.3228 2.3228 2.4273 2.4273 2.4565 2.4565 9.5620 9.5620 9.8257 9.8257 10.1999 10.1999 10.3267 10.3267 10.9631 10.9631 11.1938 11.1938 12.1685 12.1689 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 0.0000 0.0000 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 0.1862 0.0989 ( 17657 PWs) bands (ev): -39.4095 -39.4095 -39.4032 -39.4032 -39.3895 -39.3895 -39.3860 -39.3860 -16.9699 -16.9699 -16.8500 -16.8500 -16.4314 -16.4314 -16.3420 -16.3420 -14.4351 -14.4351 -14.3893 -14.3893 -14.3327 -14.3327 -14.2597 -14.2597 -5.1810 -5.1810 -5.1336 -5.1336 -4.6774 -4.6774 -4.6074 -4.6074 -2.0083 -2.0083 -1.7729 -1.7729 -1.5596 -1.5596 -1.2562 -1.2562 -1.0975 -1.0975 -1.0469 -1.0469 -0.7548 -0.7548 -0.4213 -0.4213 -0.1788 -0.1788 -0.0729 -0.0729 -0.0362 -0.0362 0.0094 0.0094 1.2915 1.2915 1.3111 1.3111 1.5910 1.5910 1.8365 1.8365 2.1193 2.1193 2.3731 2.3731 2.4199 2.4199 2.4844 2.4844 9.5250 9.5250 9.9220 9.9220 9.9969 9.9969 10.2672 10.2672 11.2661 11.2661 11.5652 11.5652 12.3913 12.3913 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 0.0000 0.0000 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 0.1862-0.4596 ( 17656 PWs) bands (ev): -39.4065 -39.4065 -39.4065 -39.4065 -39.3876 -39.3876 -39.3876 -39.3876 -16.9153 -16.9153 -16.9064 -16.9064 -16.3901 -16.3901 -16.3829 -16.3829 -14.4345 -14.4345 -14.3870 -14.3870 -14.3099 -14.3099 -14.2875 -14.2875 -5.1724 -5.1724 -5.1404 -5.1404 -4.6620 -4.6620 -4.6182 -4.6182 -1.8283 -1.8283 -1.5934 -1.5934 -1.4658 -1.4658 -1.3886 -1.3886 -1.2158 -1.2158 -1.0882 -1.0882 -0.6483 -0.6483 -0.5478 -0.5478 -0.3253 -0.3253 -0.1919 -0.1919 0.0333 0.0333 0.0554 0.0554 1.2203 1.2203 1.4382 1.4382 1.5381 1.5381 1.6401 1.6401 2.1557 2.1557 2.3473 2.3473 2.3969 2.3969 2.5168 2.5168 9.6831 9.6831 9.8069 9.8069 10.3372 10.3372 10.3667 10.3667 11.5648 11.5648 11.8883 11.8883 12.1165 12.1165 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 0.0000 0.0000 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 0.1862-0.2735 ( 17643 PWs) bands (ev): -39.4095 -39.4095 -39.4032 -39.4032 -39.3895 -39.3895 -39.3860 -39.3860 -16.9635 -16.9635 -16.8558 -16.8558 -16.4268 -16.4268 -16.3472 -16.3472 -14.4662 -14.4662 -14.3555 -14.3555 -14.3221 -14.3221 -14.2744 -14.2744 -5.1592 -5.1592 -5.1491 -5.1491 -4.6485 -4.6485 -4.6270 -4.6270 -1.9509 -1.9509 -1.7415 -1.7415 -1.5908 -1.5908 -1.1939 -1.1939 -1.1342 -1.1342 -1.0485 -1.0485 -0.8215 -0.8215 -0.3225 -0.3225 -0.2255 -0.2255 -0.1340 -0.1340 -0.0283 -0.0283 0.0303 0.0303 1.0664 1.0664 1.2504 1.2504 1.7148 1.7148 1.8953 1.8953 2.2153 2.2153 2.2420 2.2420 2.4114 2.4114 2.4973 2.4973 9.6965 9.6965 9.9835 9.9835 10.1695 10.1695 10.5221 10.5221 11.2273 11.2273 11.5418 11.5418 11.8613 11.8613 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 0.0000 0.0000 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 = 0.4000-0.3724 0.1746 ( 17656 PWs) bands (ev): -39.4106 -39.4106 -39.4016 -39.4016 -39.3905 -39.3905 -39.3855 -39.3855 -16.9850 -16.9850 -16.8324 -16.8324 -16.4442 -16.4442 -16.3314 -16.3314 -14.4954 -14.4954 -14.3478 -14.3478 -14.3247 -14.3247 -14.2489 -14.2489 -5.1474 -5.1474 -5.1338 -5.1338 -4.6377 -4.6377 -4.6059 -4.6059 -2.1394 -2.1394 -1.7010 -1.7010 -1.4558 -1.4558 -1.2798 -1.2798 -1.1305 -1.1305 -0.9561 -0.9561 -0.7235 -0.7235 -0.5122 -0.5122 -0.3586 -0.3586 -0.1399 -0.1399 -0.0718 -0.0718 -0.0418 -0.0418 1.0037 1.0037 1.1582 1.1582 1.9486 1.9486 1.9933 1.9933 2.3053 2.3053 2.3805 2.3805 2.4021 2.4021 2.5480 2.5480 9.6502 9.6502 9.9772 9.9772 10.2318 10.2318 10.4621 10.4621 10.8444 10.8444 11.2233 11.2233 12.1565 12.1579 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 0.0000 0.0000 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 = 0.4000-0.3724 0.3608 ( 17663 PWs) bands (ev): -39.4095 -39.4095 -39.4032 -39.4032 -39.3895 -39.3895 -39.3861 -39.3861 -16.9638 -16.9638 -16.8562 -16.8562 -16.4270 -16.4270 -16.3475 -16.3475 -14.4750 -14.4750 -14.3719 -14.3719 -14.3118 -14.3118 -14.2589 -14.2589 -5.1478 -5.1478 -5.1383 -5.1383 -4.6350 -4.6350 -4.6129 -4.6129 -1.9878 -1.9878 -1.6634 -1.6634 -1.5082 -1.5082 -1.2196 -1.2196 -1.1457 -1.1457 -0.9245 -0.9245 -0.7856 -0.7856 -0.5664 -0.5664 -0.3289 -0.3289 -0.2930 -0.2930 -0.1035 -0.1035 -0.0421 -0.0421 1.0886 1.0886 1.2828 1.2828 1.8029 1.8029 1.8645 1.8645 2.3294 2.3294 2.3620 2.3620 2.4442 2.4442 2.5364 2.5364 9.6302 9.6302 9.9096 9.9096 10.1554 10.1554 10.4431 10.4431 11.2363 11.2363 11.6094 11.6094 12.2489 12.2489 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 0.0000 0.0000 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 = 0.4000-0.3724-0.1977 ( 17672 PWs) bands (ev): -39.4065 -39.4065 -39.4065 -39.4065 -39.3876 -39.3876 -39.3876 -39.3876 -16.9112 -16.9112 -16.9112 -16.9112 -16.3867 -16.3867 -16.3867 -16.3867 -14.4246 -14.4246 -14.4246 -14.4246 -14.2845 -14.2845 -14.2845 -14.2845 -5.1456 -5.1456 -5.1455 -5.1455 -4.6261 -4.6261 -4.6260 -4.6260 -1.6893 -1.6893 -1.6892 -1.6892 -1.4508 -1.4508 -1.4503 -1.4503 -1.0508 -1.0508 -1.0498 -1.0498 -0.6319 -0.6319 -0.6244 -0.6244 -0.3176 -0.3176 -0.3148 -0.3148 -0.1984 -0.1984 -0.1959 -0.1959 1.4062 1.4062 1.4067 1.4067 1.6037 1.6037 1.6057 1.6057 2.3490 2.3490 2.3515 2.3515 2.4991 2.4991 2.5003 2.5003 9.6925 9.6925 9.6929 9.6929 10.3122 10.3122 10.3126 10.3126 11.6732 11.6732 11.6740 11.6740 12.5570 12.5580 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 0.0000 0.0000 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 6.5703 ev ! total energy = -345.61907756 Ry Harris-Foulkes estimate = -345.61907756 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -154.42514066 Ry hartree contribution = 108.57211899 Ry xc contribution = -87.30060257 Ry ewald contribution = -212.46545332 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file LiBO2.save init_run : 7.35s CPU 7.93s WALL ( 1 calls) electrons : 299.23s CPU 314.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.92s CPU 7.20s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 259.47s CPU 274.18s WALL ( 20 calls) sum_band : 38.77s CPU 39.11s WALL ( 20 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.15s CPU 0.15s WALL ( 21 calls) newd : 0.63s CPU 0.64s WALL ( 21 calls) mix_rho : 0.18s CPU 0.18s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.32s WALL ( 1230 calls) cegterg : 250.01s CPU 260.24s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.00s WALL ( 600 calls) addusdens : 0.55s CPU 0.60s WALL ( 20 calls) Called by *egterg: h_psi : 178.71s CPU 180.12s WALL ( 2460 calls) s_psi : 11.33s CPU 11.23s WALL ( 2460 calls) g_psi : 0.51s CPU 0.51s WALL ( 1830 calls) cdiaghg : 28.70s CPU 29.13s WALL ( 2430 calls) cegterg:over : 12.35s CPU 12.38s WALL ( 1830 calls) cegterg:upda : 12.51s CPU 12.44s WALL ( 1830 calls) cegterg:last : 4.70s CPU 4.73s WALL ( 600 calls) cdiaghg:chol : 1.71s CPU 1.71s WALL ( 2430 calls) cdiaghg:inve : 1.15s CPU 1.15s WALL ( 2430 calls) cdiaghg:para : 2.24s CPU 2.17s WALL ( 4860 calls) Called by h_psi: h_psi:vloc : 155.34s CPU 156.56s WALL ( 2460 calls) h_psi:vnl : 22.54s CPU 22.58s WALL ( 2460 calls) add_vuspsi : 10.76s CPU 10.79s WALL ( 2460 calls) General routines calbec : 16.06s CPU 15.99s WALL ( 3060 calls) fft : 0.24s CPU 0.21s WALL ( 395 calls) fftw : 175.24s CPU 176.68s WALL ( 645816 calls) Parallel routines fft_scatter : 51.68s CPU 52.27s WALL ( 646211 calls) PWSCF : 5m13.80s CPU 5m35.27s WALL This run was terminated on: 15:48:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=