Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 36 21 6 2130 935 149 Max 37 22 8 2134 964 152 Sum 1307 765 225 76785 34027 5437 bravais-lattice index = 14 lattice parameter (alat) = 6.6575 a.u. unit-cell volume = 780.8742 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.657505 celldm(2)= 1.153846 celldm(3)= 2.293500 celldm(4)= 0.000000 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 1.153846 0.000000 ) a(3) = ( 0.000000 0.000000 2.293500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.866667 -0.000000 ) b(3) = ( 0.000000 0.000000 0.436015 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) In 13.00 114.81800 In( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1453383), wk = 0.0158730 k( 3) = ( 0.0000000 0.1444444 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1444444 0.1453383), wk = 0.0158730 k( 5) = ( 0.0000000 0.2888889 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2888889 0.1453383), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4333333 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4333333 0.1453383), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1453383), wk = 0.0317460 k( 11) = ( 0.1428571 0.1444444 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1444444 0.1453383), wk = 0.0317460 k( 13) = ( 0.1428571 0.2888889 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2888889 0.1453383), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4333333 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4333333 0.1453383), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1453383), wk = 0.0317460 k( 19) = ( 0.2857143 0.1444444 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1444444 0.1453383), wk = 0.0317460 k( 21) = ( 0.2857143 0.2888889 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2888889 0.1453383), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4333333 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4333333 0.1453383), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1453383), wk = 0.0317460 k( 27) = ( 0.4285714 0.1444444 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1444444 0.1453383), wk = 0.0317460 k( 29) = ( 0.4285714 0.2888889 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2888889 0.1453383), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4333333 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4333333 0.1453383), wk = 0.0317460 k( 33) = ( 0.0000000 0.1444444 -0.1453383), wk = 0.0158730 k( 34) = ( 0.0000000 0.2888889 -0.1453383), wk = 0.0158730 k( 35) = ( -0.1428571 0.1444444 -0.1453383), wk = 0.0317460 k( 36) = ( -0.1428571 0.2888889 -0.1453383), wk = 0.0317460 k( 37) = ( -0.2857143 0.1444444 -0.1453383), wk = 0.0317460 k( 38) = ( -0.2857143 0.2888889 -0.1453383), wk = 0.0317460 k( 39) = ( -0.4285714 0.1444444 -0.1453383), wk = 0.0317460 k( 40) = ( -0.4285714 0.2888889 -0.1453383), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 76785 G-vectors FFT dimensions: ( 40, 45, 90) Smooth grid: 34027 G-vectors FFT dimensions: ( 30, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 256, 62) NL pseudopotentials 0.32 Mb ( 128, 164) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2133) G-vector shells 0.01 Mb ( 1019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 256, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99412, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 9.7 secs total energy = -413.96663211 Ry Harris-Foulkes estimate = -414.91158349 Ry estimated scf accuracy < 1.23225166 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 4.3 total cpu time spent up to now is 16.1 secs total energy = -414.01873214 Ry Harris-Foulkes estimate = -415.25548221 Ry estimated scf accuracy < 2.94439356 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.7 secs total energy = -414.62786707 Ry Harris-Foulkes estimate = -414.69297408 Ry estimated scf accuracy < 0.17919812 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 2.7 total cpu time spent up to now is 26.1 secs total energy = -414.64947166 Ry Harris-Foulkes estimate = -414.65367151 Ry estimated scf accuracy < 0.01156541 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 6.3 total cpu time spent up to now is 33.1 secs total energy = -414.65220735 Ry Harris-Foulkes estimate = -414.65222958 Ry estimated scf accuracy < 0.00034489 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.63E-07, avg # of iterations = 4.2 total cpu time spent up to now is 38.6 secs total energy = -414.65221831 Ry Harris-Foulkes estimate = -414.65226229 Ry estimated scf accuracy < 0.00009530 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.8 total cpu time spent up to now is 43.1 secs total energy = -414.65224049 Ry Harris-Foulkes estimate = -414.65224099 Ry estimated scf accuracy < 0.00000172 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 3.2 total cpu time spent up to now is 49.3 secs total energy = -414.65224163 Ry Harris-Foulkes estimate = -414.65224172 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 53.9 secs total energy = -414.65224164 Ry Harris-Foulkes estimate = -414.65224166 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 59.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4239 PWs) bands (ev): -13.0337 -13.0337 -12.1041 -12.1041 -9.2681 -9.2681 -8.9512 -8.9512 -8.3548 -8.3548 -8.2671 -8.2671 -8.1962 -8.1962 -7.7817 -7.7817 -7.5963 -7.5963 -7.4767 -7.4767 -7.3875 -7.3875 -7.2220 -7.2220 -7.2194 -7.2194 -6.1012 -6.1012 0.2945 0.2945 0.8027 0.8027 1.6139 1.6139 1.8416 1.8416 3.5750 3.5750 3.6612 3.6612 3.6943 3.6943 3.9441 3.9441 4.0469 4.0469 4.0975 4.0975 4.2014 4.2014 4.4881 4.4881 7.3159 7.3159 9.9297 9.9297 11.3893 11.3893 11.8155 11.8155 13.7266 13.7272 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 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 0.1453 ( 4257 PWs) bands (ev): -13.0332 -13.0332 -12.1044 -12.1044 -9.2137 -9.2137 -9.0367 -9.0367 -8.3547 -8.3547 -8.2673 -8.2673 -8.1741 -8.1741 -7.7834 -7.7834 -7.5904 -7.5904 -7.4768 -7.4768 -7.3868 -7.3868 -7.2222 -7.2222 -7.1999 -7.1999 -6.1130 -6.1130 0.1283 0.1283 0.8101 0.8101 1.8475 1.8475 2.0648 2.0648 3.3838 3.3838 3.5046 3.5046 3.6419 3.6419 3.9205 3.9205 3.9442 3.9442 4.1527 4.1527 4.2339 4.2339 4.4436 4.4436 7.7870 7.7870 9.6115 9.6115 11.3030 11.3030 11.8616 11.8616 13.2039 13.2039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.0000 ( 4251 PWs) bands (ev): -12.9342 -12.9342 -12.1172 -12.1172 -9.2365 -9.2365 -8.9554 -8.9554 -8.3505 -8.3505 -8.2606 -8.2606 -8.1968 -8.1968 -7.7646 -7.7646 -7.5900 -7.5900 -7.4894 -7.4894 -7.3781 -7.3781 -7.2730 -7.2730 -7.1732 -7.1732 -6.2795 -6.2795 0.0701 0.0701 1.1887 1.1887 1.3781 1.3781 1.9801 1.9801 3.0683 3.0683 3.5759 3.5759 3.5830 3.5830 3.7396 3.7396 4.0240 4.0240 4.0761 4.0761 4.3456 4.3456 4.4448 4.4448 7.9435 7.9435 10.0396 10.0396 11.6037 11.6037 11.7743 11.7743 13.5799 13.5799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444 0.1453 ( 4258 PWs) bands (ev): -12.9338 -12.9338 -12.1175 -12.1175 -9.1853 -9.1853 -9.0311 -9.0311 -8.3511 -8.3511 -8.2606 -8.2606 -8.1796 -8.1796 -7.7650 -7.7650 -7.5854 -7.5854 -7.4888 -7.4888 -7.3783 -7.3783 -7.2634 -7.2634 -7.1674 -7.1674 -6.2881 -6.2881 -0.0521 -0.0521 1.2051 1.2051 1.6835 1.6835 1.9970 1.9970 2.9341 2.9341 3.3366 3.3366 3.4897 3.4897 3.7504 3.7504 4.0917 4.0917 4.2221 4.2221 4.3364 4.3364 4.3980 4.3980 8.2547 8.2547 9.7345 9.7345 11.6769 11.6769 11.8357 11.8357 13.2057 13.2057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2889-0.0000 ( 4251 PWs) bands (ev): -12.6810 -12.6810 -12.1947 -12.1947 -9.1553 -9.1553 -8.9854 -8.9854 -8.3332 -8.3332 -8.2721 -8.2721 -8.1254 -8.1254 -7.7892 -7.7892 -7.5638 -7.5638 -7.5067 -7.5067 -7.3497 -7.3497 -7.2649 -7.2649 -7.1709 -7.1709 -6.6775 -6.6775 -0.0643 -0.0643 0.6921 0.6921 1.7901 1.7901 2.3613 2.3613 2.9260 2.9260 3.1098 3.1098 3.3155 3.3155 3.5053 3.5053 3.7609 3.7609 4.1538 4.1538 4.2464 4.2464 4.3508 4.3508 9.0606 9.0606 10.0936 10.0936 11.3794 11.3794 12.1526 12.1526 14.1980 14.1982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2889 0.1453 ( 4245 PWs) bands (ev): -12.6807 -12.6807 -12.1949 -12.1949 -9.1201 -9.1201 -9.0292 -9.0292 -8.3347 -8.3347 -8.2705 -8.2705 -8.1210 -8.1210 -7.7883 -7.7883 -7.5634 -7.5634 -7.5060 -7.5060 -7.3500 -7.3500 -7.2581 -7.2581 -7.1714 -7.1714 -6.6797 -6.6797 -0.1293 -0.1293 0.8140 0.8140 1.9059 1.9059 2.3746 2.3746 2.6736 2.6736 2.8813 2.8813 3.2820 3.2820 3.6271 3.6271 3.9521 3.9521 4.2160 4.2160 4.2289 4.2289 4.3156 4.3156 9.1809 9.1809 9.9051 9.9051 11.5544 11.5544 12.3070 12.3070 13.7485 13.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4333 0.0000 ( 4252 PWs) bands (ev): -12.3932 -12.3932 -12.3932 -12.3932 -9.0585 -9.0585 -9.0585 -9.0585 -8.3040 -8.3040 -8.3040 -8.3040 -7.9498 -7.9498 -7.9498 -7.9498 -7.5285 -7.5285 -7.5285 -7.5285 -7.2779 -7.2779 -7.2779 -7.2779 -7.0395 -7.0395 -7.0394 -7.0394 0.1256 0.1256 0.1256 0.1256 2.3575 2.3575 2.3575 2.3575 2.8628 2.8628 2.8628 2.8628 3.3800 3.3800 3.3800 3.3800 3.8003 3.8003 3.8003 3.8003 4.2513 4.2513 4.2513 4.2513 9.8254 9.8254 9.8254 9.8254 11.6891 11.6891 11.6891 11.6891 14.5528 14.5528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4333 0.1453 ( 4258 PWs) bands (ev): -12.3931 -12.3931 -12.3931 -12.3931 -9.0583 -9.0583 -9.0583 -9.0583 -8.3046 -8.3046 -8.3046 -8.3046 -7.9504 -7.9504 -7.9504 -7.9504 -7.5290 -7.5290 -7.5290 -7.5290 -7.2789 -7.2789 -7.2789 -7.2789 -7.0373 -7.0373 -7.0373 -7.0373 0.1410 0.1410 0.1410 0.1410 2.4147 2.4147 2.4147 2.4147 2.8582 2.8582 2.8582 2.8582 3.0956 3.0956 3.0956 3.0956 4.0231 4.0231 4.0231 4.0231 4.2515 4.2515 4.2515 4.2515 9.8017 9.8017 9.8017 9.8017 11.8251 11.8251 11.8251 11.8251 14.2254 14.2254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4245 PWs) bands (ev): -12.9699 -12.9699 -12.1342 -12.1342 -9.2792 -9.2792 -9.0729 -9.0729 -8.2916 -8.2916 -8.1823 -8.1823 -8.1144 -8.1144 -7.7819 -7.7819 -7.5077 -7.5077 -7.4172 -7.4172 -7.3661 -7.3661 -7.2894 -7.2894 -7.0953 -7.0953 -6.1755 -6.1755 0.2615 0.2615 0.9600 0.9600 1.6003 1.6003 1.7153 1.7153 2.9158 2.9158 3.4821 3.4821 3.5172 3.5172 3.6296 3.6296 3.7534 3.7534 4.1501 4.1501 4.2466 4.2466 4.2860 4.2860 8.0451 8.0451 10.1383 10.1383 11.8558 11.8558 12.5021 12.5021 13.0245 13.0245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1453 ( 4253 PWs) bands (ev): -12.9696 -12.9696 -12.1343 -12.1343 -9.2535 -9.2535 -9.1043 -9.1043 -8.2937 -8.2937 -8.2050 -8.2050 -8.0945 -8.0945 -7.7814 -7.7814 -7.5152 -7.5152 -7.4175 -7.4175 -7.3643 -7.3643 -7.2872 -7.2872 -7.0714 -7.0714 -6.1804 -6.1804 0.1758 0.1758 0.9661 0.9661 1.5251 1.5251 1.9366 1.9366 3.0012 3.0012 3.3868 3.3868 3.5870 3.5870 3.7215 3.7215 3.8190 3.8190 3.8727 3.8727 4.1598 4.1598 4.2636 4.2636 8.3012 8.3012 9.9700 9.9700 11.8211 11.8211 12.4954 12.4954 13.1380 13.1380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1444-0.0000 ( 4245 PWs) bands (ev): -12.8751 -12.8751 -12.1404 -12.1404 -9.2539 -9.2539 -9.0732 -9.0732 -8.2842 -8.2842 -8.1779 -8.1779 -8.1166 -8.1166 -7.7653 -7.7653 -7.5033 -7.5033 -7.4303 -7.4303 -7.3537 -7.3537 -7.2992 -7.2992 -7.0892 -7.0892 -6.3348 -6.3348 0.0024 0.0024 1.1242 1.1242 1.3717 1.3717 2.0097 2.0097 2.7571 2.7571 2.9795 2.9795 3.4604 3.4604 3.6596 3.6596 3.8055 3.8055 4.1669 4.1669 4.2354 4.2354 4.3925 4.3925 8.4596 8.4596 10.2280 10.2280 12.1609 12.1609 12.2701 12.2701 13.2146 13.2146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1444 0.1453 ( 4253 PWs) bands (ev): -12.8748 -12.8748 -12.1405 -12.1405 -9.2299 -9.2299 -9.1017 -9.1017 -8.2867 -8.2867 -8.1958 -8.1958 -8.1007 -8.1007 -7.7645 -7.7645 -7.5098 -7.5098 -7.4298 -7.4298 -7.3536 -7.3536 -7.2946 -7.2946 -7.0727 -7.0727 -6.3381 -6.3381 -0.0514 -0.0514 1.1003 1.1003 1.5029 1.5029 1.9773 1.9773 2.8387 2.8387 2.9693 2.9693 3.4337 3.4337 3.6337 3.6337 3.7469 3.7469 4.0686 4.0686 4.2990 4.2990 4.3900 4.3900 8.6519 8.6519 10.0793 10.0793 12.1421 12.1421 12.2919 12.2919 13.2263 13.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2889-0.0000 ( 4252 PWs) bands (ev): -12.6361 -12.6361 -12.1987 -12.1987 -9.1923 -9.1923 -9.0857 -9.0857 -8.2459 -8.2459 -8.1807 -8.1807 -8.0853 -8.0853 -7.7832 -7.7832 -7.4797 -7.4797 -7.4363 -7.4363 -7.3349 -7.3349 -7.2766 -7.2766 -7.1025 -7.1025 -6.6994 -6.6994 -0.2050 -0.2050 0.5625 0.5625 1.4652 1.4652 2.3785 2.3785 2.7132 2.7132 3.0152 3.0152 3.3283 3.3283 3.5090 3.5090 3.6163 3.6163 3.9179 3.9179 4.1396 4.1396 4.4897 4.4897 9.3773 9.3773 10.3064 10.3064 11.6986 11.6986 12.3832 12.3832 14.0906 14.0906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2889 0.1453 ( 4249 PWs) bands (ev): -12.6359 -12.6359 -12.1988 -12.1988 -9.1761 -9.1761 -9.1032 -9.1032 -8.2491 -8.2491 -8.1831 -8.1831 -8.0826 -8.0826 -7.7821 -7.7821 -7.4842 -7.4842 -7.4350 -7.4350 -7.3352 -7.3352 -7.2725 -7.2725 -7.0986 -7.0986 -6.6997 -6.6997 -0.2326 -0.2326 0.6134 0.6134 1.5145 1.5145 2.4693 2.4693 2.7082 2.7082 2.8075 2.8075 3.1998 3.1998 3.3100 3.3100 3.7435 3.7435 4.0518 4.0518 4.2716 4.2716 4.4796 4.4796 9.4672 9.4672 10.2311 10.2311 11.6800 11.6800 12.4812 12.4812 13.9097 13.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4333 0.0000 ( 4252 PWs) bands (ev): -12.3740 -12.3740 -12.3688 -12.3688 -9.1275 -9.1275 -9.1264 -9.1264 -8.2068 -8.2068 -8.1996 -8.1996 -8.0025 -8.0025 -7.8738 -7.8738 -7.4582 -7.4582 -7.4366 -7.4366 -7.3096 -7.3096 -7.2118 -7.2118 -7.0511 -7.0511 -7.0109 -7.0109 -0.0372 -0.0372 -0.0348 -0.0348 1.8813 1.8813 1.9356 1.9356 3.1765 3.1765 3.1867 3.1867 3.2311 3.2311 3.2830 3.2830 3.6656 3.6656 3.7049 3.7049 4.2258 4.2258 4.2277 4.2277 10.0917 10.0917 10.1147 10.1147 11.7899 11.7899 11.8355 11.8355 14.4512 14.4521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4333 0.1453 ( 4244 PWs) bands (ev): -12.3739 -12.3739 -12.3687 -12.3687 -9.1273 -9.1273 -9.1262 -9.1262 -8.2067 -8.2067 -8.2006 -8.2006 -8.0021 -8.0021 -7.8743 -7.8743 -7.4585 -7.4585 -7.4376 -7.4376 -7.3098 -7.3098 -7.2117 -7.2117 -7.0497 -7.0497 -7.0107 -7.0107 -0.0316 -0.0316 -0.0292 -0.0292 2.0372 2.0372 2.0981 2.0981 2.7315 2.7315 2.7539 2.7539 3.2071 3.2071 3.2903 3.2903 3.9664 3.9664 3.9778 3.9778 4.2268 4.2268 4.2451 4.2451 10.1077 10.1077 10.1275 10.1275 11.7733 11.7733 11.8352 11.8352 14.3914 14.4459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4276 PWs) bands (ev): -12.8067 -12.8067 -12.2344 -12.2344 -9.2414 -9.2414 -9.1576 -9.1576 -8.2924 -8.2924 -8.0854 -8.0854 -7.9585 -7.9585 -7.7750 -7.7750 -7.4681 -7.4681 -7.3706 -7.3706 -7.2708 -7.2708 -7.1860 -7.1860 -6.8346 -6.8346 -6.3326 -6.3326 0.1605 0.1605 1.2450 1.2450 1.4117 1.4117 1.4573 1.4573 2.0334 2.0334 2.7831 2.7831 2.8822 2.8822 3.2038 3.2038 3.8781 3.8781 3.9716 3.9716 4.1284 4.1284 4.3333 4.3333 9.1460 9.1460 10.0600 10.0600 12.1613 12.1613 12.8824 12.8824 13.9653 13.9656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1453 ( 4250 PWs) bands (ev): -12.8066 -12.8066 -12.2343 -12.2343 -9.2552 -9.2552 -9.1378 -9.1378 -8.2928 -8.2928 -8.0987 -8.0987 -7.9547 -7.9547 -7.7730 -7.7730 -7.4701 -7.4701 -7.3745 -7.3745 -7.2703 -7.2703 -7.2108 -7.2108 -6.7977 -6.7977 -6.3333 -6.3333 0.2367 0.2367 1.1361 1.1361 1.2775 1.2775 1.4114 1.4114 2.3225 2.3225 2.6500 2.6500 3.0043 3.0043 3.1939 3.1939 3.8525 3.8525 3.9272 3.9272 4.1599 4.1599 4.3006 4.3006 9.0006 9.0006 10.2414 10.2414 12.4881 12.4881 13.1275 13.1276 13.5627 13.5627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1444-0.0000 ( 4262 PWs) bands (ev): -12.7256 -12.7256 -12.2225 -12.2225 -9.2241 -9.2241 -9.1526 -9.1526 -8.2896 -8.2896 -8.0748 -8.0748 -7.9683 -7.9683 -7.7635 -7.7635 -7.4766 -7.4766 -7.3688 -7.3688 -7.2702 -7.2702 -7.1721 -7.1721 -6.8436 -6.8436 -6.4370 -6.4370 -0.1695 -0.1695 0.9463 0.9463 0.9798 0.9798 1.9099 1.9099 2.2785 2.2785 2.5936 2.5936 2.7877 2.7877 3.6685 3.6685 3.7493 3.7493 3.9371 3.9371 4.2127 4.2127 4.3083 4.3083 9.3044 9.3044 10.1255 10.1255 12.1543 12.1543 13.0890 13.0890 13.8291 13.8291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1444 0.1453 ( 4247 PWs) bands (ev): -12.7256 -12.7256 -12.2225 -12.2225 -9.2369 -9.2369 -9.1349 -9.1349 -8.2902 -8.2902 -8.0860 -8.0860 -7.9637 -7.9637 -7.7622 -7.7622 -7.4788 -7.4788 -7.3714 -7.3714 -7.2696 -7.2696 -7.1923 -7.1923 -6.8142 -6.8142 -6.4379 -6.4379 -0.1320 -0.1320 0.8737 0.8737 0.9681 0.9681 2.0141 2.0141 2.1406 2.1406 2.6269 2.6269 2.9102 2.9102 3.4463 3.4463 3.8086 3.8086 4.0185 4.0185 4.1812 4.1812 4.3389 4.3389 9.2100 9.2100 10.2671 10.2671 12.3423 12.3423 13.1214 13.1214 13.6799 13.6799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2889-0.0000 ( 4234 PWs) bands (ev): -12.5288 -12.5288 -12.2291 -12.2291 -9.1861 -9.1861 -9.1457 -9.1457 -8.2417 -8.2417 -8.0696 -8.0696 -7.9844 -7.9844 -7.7772 -7.7772 -7.4389 -7.4389 -7.3649 -7.3649 -7.2674 -7.2674 -7.1556 -7.1556 -6.8843 -6.8843 -6.6766 -6.6766 -0.5732 -0.5732 0.0420 0.0420 1.2249 1.2249 1.9204 1.9204 2.3866 2.3866 2.4966 2.4966 3.2999 3.2999 3.5716 3.5716 3.6500 3.6500 3.7407 3.7407 4.2602 4.2602 4.6573 4.6573 9.7581 9.7581 10.2479 10.2479 11.7619 11.7619 12.4001 12.4001 14.0336 14.0336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2889 0.1453 ( 4239 PWs) bands (ev): -12.5287 -12.5287 -12.2291 -12.2291 -9.1947 -9.1947 -9.1352 -9.1352 -8.2420 -8.2420 -8.0748 -8.0748 -7.9817 -7.9817 -7.7767 -7.7767 -7.4407 -7.4407 -7.3652 -7.3652 -7.2667 -7.2667 -7.1639 -7.1639 -6.8732 -6.8732 -6.6781 -6.6781 -0.5604 -0.5604 0.0274 0.0274 1.2544 1.2544 2.0903 2.0903 2.2440 2.2440 2.5181 2.5181 3.0827 3.0827 3.2544 3.2544 3.7662 3.7662 4.0758 4.0758 4.2838 4.2838 4.6520 4.6520 9.7698 9.7698 10.2944 10.2944 11.6902 11.6902 12.5624 12.5624 13.7019 13.7020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4333 0.0000 ( 4258 PWs) bands (ev): -12.3336 -12.3336 -12.3269 -12.3269 -9.1584 -9.1584 -9.1509 -9.1509 -8.1648 -8.1648 -8.0998 -8.0998 -7.9898 -7.9898 -7.8153 -7.8153 -7.3848 -7.3848 -7.3579 -7.3579 -7.2150 -7.2150 -7.2003 -7.2003 -6.9323 -6.9323 -6.8080 -6.8080 -0.5284 -0.5284 -0.5190 -0.5190 1.6394 1.6394 1.6828 1.6828 2.3327 2.3327 2.3748 2.3748 3.4041 3.4041 3.4051 3.4051 3.7842 3.7842 3.8145 3.8145 4.5152 4.5152 4.5245 4.5245 10.2012 10.2012 10.2310 10.2310 11.6527 11.6527 11.6984 11.6984 14.0452 14.0453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4333 0.1453 ( 4224 PWs) bands (ev): -12.3335 -12.3335 -12.3269 -12.3269 -9.1582 -9.1582 -9.1508 -9.1508 -8.1645 -8.1645 -8.1004 -8.1004 -7.9889 -7.9889 -7.8152 -7.8152 -7.3854 -7.3854 -7.3584 -7.3584 -7.2127 -7.2127 -7.1979 -7.1979 -6.9344 -6.9344 -6.8103 -6.8103 -0.5275 -0.5275 -0.5182 -0.5182 1.7271 1.7271 1.7752 1.7752 2.3264 2.3264 2.3664 2.3664 3.0494 3.0494 3.0517 3.0517 4.0629 4.0629 4.0916 4.0916 4.5202 4.5202 4.5302 4.5302 10.2127 10.2127 10.2564 10.2564 11.6854 11.6854 11.7205 11.7205 13.6474 13.6811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4274 PWs) bands (ev): -12.6019 -12.6019 -12.4004 -12.4004 -9.1481 -9.1481 -9.1324 -9.1324 -8.2536 -8.2536 -8.1502 -8.1502 -7.8335 -7.8335 -7.7726 -7.7726 -7.4637 -7.4637 -7.3933 -7.3933 -7.2251 -7.2251 -7.1544 -7.1544 -6.5236 -6.5236 -6.3918 -6.3918 0.1681 0.1681 0.5858 0.5858 1.1575 1.1575 1.4956 1.4956 2.0120 2.0120 2.5322 2.5322 2.6234 2.6234 2.6892 2.6892 3.9191 3.9191 4.0312 4.0312 4.1035 4.1035 4.1949 4.1949 9.5537 9.5537 9.6933 9.6933 12.4842 12.4842 13.4452 13.4452 14.1529 14.1529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1453 ( 4255 PWs) bands (ev): -12.6019 -12.6019 -12.4004 -12.4004 -9.1656 -9.1656 -9.1129 -9.1129 -8.2516 -8.2516 -8.1518 -8.1518 -7.8345 -7.8345 -7.7727 -7.7727 -7.4614 -7.4614 -7.3935 -7.3935 -7.2250 -7.2250 -7.1596 -7.1596 -6.5135 -6.5135 -6.4035 -6.4035 0.2696 0.2696 0.5707 0.5707 1.2085 1.2085 1.5960 1.5960 2.0127 2.0127 2.1767 2.1767 2.4546 2.4546 2.6670 2.6670 4.0036 4.0036 4.1222 4.1222 4.1541 4.1541 4.3268 4.3268 9.3508 9.3508 9.8151 9.8151 12.8641 12.8641 13.4130 13.4130 14.2898 14.2899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1444-0.0000 ( 4263 PWs) bands (ev): -12.5422 -12.5422 -12.3649 -12.3649 -9.1336 -9.1336 -9.1207 -9.1207 -8.2776 -8.2776 -8.1208 -8.1208 -7.8496 -7.8496 -7.7657 -7.7657 -7.4898 -7.4898 -7.3753 -7.3753 -7.2229 -7.2229 -7.1455 -7.1455 -6.5458 -6.5458 -6.4293 -6.4293 -0.1795 -0.1795 0.2254 0.2254 0.8820 0.8820 1.1840 1.1840 2.3859 2.3859 2.4957 2.4957 2.9342 2.9342 3.4371 3.4371 3.8511 3.8511 3.8874 3.8874 4.0511 4.0511 4.2028 4.2028 9.6203 9.6203 9.7561 9.7561 12.2500 12.2500 12.9621 12.9621 14.0062 14.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1444 0.1453 ( 4257 PWs) bands (ev): -12.5422 -12.5422 -12.3649 -12.3649 -9.1497 -9.1497 -9.1030 -9.1030 -8.2772 -8.2772 -8.1209 -8.1209 -7.8499 -7.8499 -7.7662 -7.7662 -7.4893 -7.4893 -7.3750 -7.3750 -7.2225 -7.2225 -7.1485 -7.1485 -6.5388 -6.5388 -6.4388 -6.4388 -0.1480 -0.1480 0.1973 0.1973 1.0106 1.0106 1.3045 1.3045 2.0417 2.0417 2.3341 2.3341 2.9456 2.9456 3.4291 3.4291 3.8528 3.8528 3.9485 3.9485 4.1686 4.1686 4.3153 4.3153 9.4422 9.4422 9.8281 9.8281 12.6725 12.6725 13.2940 13.2940 13.6524 13.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2889-0.0000 ( 4240 PWs) bands (ev): -12.4087 -12.4087 -12.3028 -12.3028 -9.1038 -9.1038 -9.0963 -9.0963 -8.2628 -8.2628 -8.1121 -8.1121 -7.8714 -7.8714 -7.7875 -7.7875 -7.4566 -7.4566 -7.3656 -7.3656 -7.2346 -7.2346 -7.1530 -7.1530 -6.5973 -6.5973 -6.5212 -6.5212 -0.7922 -0.7922 -0.5603 -0.5603 1.1322 1.1322 1.3531 1.3531 2.1131 2.1131 2.1474 2.1474 3.5536 3.5536 3.5625 3.5625 3.8692 3.8692 3.9020 3.9020 4.3332 4.3332 4.5358 4.5358 9.8080 9.8080 9.9138 9.9138 11.5589 11.5589 11.8326 11.8326 14.2042 14.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2889 0.1453 ( 4246 PWs) bands (ev): -12.4087 -12.4087 -12.3028 -12.3028 -9.1142 -9.1142 -9.0855 -9.0855 -8.2630 -8.2630 -8.1114 -8.1114 -7.8714 -7.8714 -7.7878 -7.7878 -7.4569 -7.4569 -7.3654 -7.3654 -7.2340 -7.2340 -7.1521 -7.1521 -6.5971 -6.5971 -6.5260 -6.5260 -0.7830 -0.7830 -0.5676 -0.5676 1.2267 1.2267 1.4259 1.4259 1.9376 1.9376 2.0881 2.0881 3.4705 3.4705 3.5772 3.5772 3.8328 3.8328 4.0656 4.0656 4.3491 4.3491 4.5357 4.5357 9.7097 9.7097 9.8805 9.8805 11.8639 11.8639 12.1749 12.1749 13.5781 13.5781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4333 0.0000 ( 4218 PWs) bands (ev): -12.3070 -12.3070 -12.3040 -12.3040 -9.0885 -9.0885 -9.0837 -9.0837 -8.1862 -8.1862 -8.1681 -8.1681 -7.8781 -7.8781 -7.8184 -7.8184 -7.3812 -7.3812 -7.3694 -7.3694 -7.2278 -7.2278 -7.2115 -7.2115 -6.6251 -6.6251 -6.5764 -6.5764 -0.9616 -0.9616 -0.9547 -0.9547 1.5928 1.5928 1.6085 1.6085 1.7484 1.7484 1.7640 1.7640 3.4124 3.4124 3.4143 3.4143 3.9958 3.9958 4.0083 4.0083 4.7318 4.7318 4.7351 4.7351 10.0089 10.0089 10.0224 10.0224 11.2060 11.2060 11.2199 11.2199 14.1628 14.1628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4333 0.1453 ( 4246 PWs) bands (ev): -12.3070 -12.3070 -12.3040 -12.3040 -9.0886 -9.0886 -9.0838 -9.0838 -8.1860 -8.1860 -8.1679 -8.1679 -7.8781 -7.8781 -7.8185 -7.8185 -7.3812 -7.3812 -7.3697 -7.3697 -7.2263 -7.2263 -7.2103 -7.2103 -6.6277 -6.6277 -6.5790 -6.5790 -0.9593 -0.9593 -0.9524 -0.9524 1.5690 1.5690 1.5789 1.5789 1.7903 1.7903 1.7997 1.7997 3.3960 3.3960 3.4001 3.4001 3.9928 3.9928 4.0082 4.0082 4.7241 4.7241 4.7278 4.7278 9.9255 9.9255 9.9482 9.9482 11.5308 11.5308 11.5362 11.5362 13.7715 13.7793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.1453 ( 4258 PWs) bands (ev): -12.9338 -12.9338 -12.1175 -12.1175 -9.1853 -9.1853 -9.0311 -9.0311 -8.3511 -8.3511 -8.2606 -8.2606 -8.1796 -8.1796 -7.7650 -7.7650 -7.5854 -7.5854 -7.4888 -7.4888 -7.3783 -7.3783 -7.2634 -7.2634 -7.1674 -7.1674 -6.2881 -6.2881 -0.0521 -0.0521 1.2051 1.2051 1.6835 1.6835 1.9970 1.9970 2.9341 2.9341 3.3366 3.3366 3.4897 3.4897 3.7503 3.7503 4.0917 4.0917 4.2221 4.2221 4.3364 4.3364 4.3980 4.3980 8.2547 8.2547 9.7345 9.7345 11.6769 11.6769 11.8357 11.8357 13.2057 13.2057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2889-0.1453 ( 4245 PWs) bands (ev): -12.6807 -12.6807 -12.1949 -12.1949 -9.1201 -9.1201 -9.0292 -9.0292 -8.3347 -8.3347 -8.2705 -8.2705 -8.1210 -8.1210 -7.7883 -7.7883 -7.5634 -7.5634 -7.5060 -7.5060 -7.3500 -7.3500 -7.2581 -7.2581 -7.1714 -7.1714 -6.6797 -6.6797 -0.1293 -0.1293 0.8140 0.8140 1.9059 1.9059 2.3746 2.3746 2.6737 2.6737 2.8813 2.8813 3.2820 3.2820 3.6271 3.6271 3.9521 3.9521 4.2160 4.2160 4.2289 4.2289 4.3156 4.3156 9.1809 9.1809 9.9051 9.9051 11.5544 11.5544 12.3070 12.3070 13.7485 13.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1444-0.1453 ( 4253 PWs) bands (ev): -12.8748 -12.8748 -12.1405 -12.1405 -9.2299 -9.2299 -9.1017 -9.1017 -8.2867 -8.2867 -8.1958 -8.1958 -8.1007 -8.1007 -7.7645 -7.7645 -7.5098 -7.5098 -7.4298 -7.4298 -7.3536 -7.3536 -7.2946 -7.2946 -7.0727 -7.0727 -6.3381 -6.3381 -0.0514 -0.0514 1.1003 1.1003 1.5029 1.5029 1.9773 1.9773 2.8387 2.8387 2.9693 2.9693 3.4337 3.4337 3.6337 3.6337 3.7469 3.7469 4.0686 4.0686 4.2990 4.2990 4.3900 4.3900 8.6519 8.6519 10.0793 10.0793 12.1421 12.1421 12.2919 12.2919 13.2263 13.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2889-0.1453 ( 4249 PWs) bands (ev): -12.6359 -12.6359 -12.1988 -12.1988 -9.1761 -9.1761 -9.1032 -9.1032 -8.2491 -8.2491 -8.1831 -8.1831 -8.0826 -8.0826 -7.7821 -7.7821 -7.4842 -7.4842 -7.4350 -7.4350 -7.3352 -7.3352 -7.2725 -7.2725 -7.0986 -7.0986 -6.6997 -6.6997 -0.2326 -0.2326 0.6134 0.6134 1.5145 1.5145 2.4693 2.4693 2.7082 2.7082 2.8075 2.8075 3.1998 3.1998 3.3100 3.3100 3.7435 3.7435 4.0518 4.0518 4.2716 4.2716 4.4796 4.4796 9.4672 9.4672 10.2311 10.2311 11.6800 11.6800 12.4812 12.4812 13.9097 13.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1444-0.1453 ( 4247 PWs) bands (ev): -12.7256 -12.7256 -12.2225 -12.2225 -9.2369 -9.2369 -9.1349 -9.1349 -8.2902 -8.2902 -8.0860 -8.0860 -7.9637 -7.9637 -7.7622 -7.7622 -7.4788 -7.4788 -7.3714 -7.3714 -7.2696 -7.2696 -7.1923 -7.1923 -6.8142 -6.8142 -6.4379 -6.4379 -0.1320 -0.1320 0.8737 0.8737 0.9681 0.9681 2.0141 2.0141 2.1406 2.1406 2.6269 2.6269 2.9102 2.9102 3.4463 3.4463 3.8086 3.8086 4.0185 4.0185 4.1812 4.1812 4.3389 4.3389 9.2100 9.2100 10.2671 10.2671 12.3423 12.3423 13.1214 13.1214 13.6799 13.6799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2889-0.1453 ( 4239 PWs) bands (ev): -12.5287 -12.5287 -12.2291 -12.2291 -9.1947 -9.1947 -9.1352 -9.1352 -8.2420 -8.2420 -8.0748 -8.0748 -7.9817 -7.9817 -7.7767 -7.7767 -7.4407 -7.4407 -7.3652 -7.3652 -7.2667 -7.2667 -7.1639 -7.1639 -6.8732 -6.8732 -6.6781 -6.6781 -0.5604 -0.5604 0.0274 0.0274 1.2544 1.2544 2.0903 2.0903 2.2440 2.2440 2.5181 2.5181 3.0827 3.0827 3.2544 3.2544 3.7662 3.7662 4.0758 4.0758 4.2838 4.2838 4.6520 4.6520 9.7698 9.7698 10.2944 10.2944 11.6902 11.6902 12.5624 12.5624 13.7019 13.7020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1444-0.1453 ( 4257 PWs) bands (ev): -12.5422 -12.5422 -12.3649 -12.3649 -9.1497 -9.1497 -9.1030 -9.1030 -8.2772 -8.2772 -8.1209 -8.1209 -7.8499 -7.8499 -7.7662 -7.7662 -7.4893 -7.4893 -7.3750 -7.3750 -7.2225 -7.2225 -7.1485 -7.1485 -6.5388 -6.5388 -6.4388 -6.4388 -0.1480 -0.1480 0.1973 0.1973 1.0106 1.0106 1.3045 1.3045 2.0417 2.0417 2.3341 2.3341 2.9456 2.9456 3.4291 3.4291 3.8528 3.8528 3.9485 3.9485 4.1686 4.1686 4.3153 4.3153 9.4422 9.4422 9.8281 9.8281 12.6725 12.6725 13.2940 13.2940 13.6524 13.6524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2889-0.1453 ( 4246 PWs) bands (ev): -12.4087 -12.4087 -12.3028 -12.3028 -9.1142 -9.1142 -9.0855 -9.0855 -8.2630 -8.2630 -8.1114 -8.1114 -7.8714 -7.8714 -7.7878 -7.7878 -7.4569 -7.4569 -7.3654 -7.3654 -7.2340 -7.2340 -7.1521 -7.1521 -6.5971 -6.5971 -6.5260 -6.5260 -0.7830 -0.7830 -0.5676 -0.5676 1.2267 1.2267 1.4259 1.4259 1.9376 1.9376 2.0881 2.0881 3.4705 3.4705 3.5772 3.5772 3.8328 3.8328 4.0656 4.0656 4.3491 4.3491 4.5357 4.5357 9.7097 9.7097 9.8805 9.8805 11.8639 11.8639 12.1749 12.1749 13.5781 13.5781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9422 ev ! total energy = -414.65224165 Ry Harris-Foulkes estimate = -414.65224165 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -268.93189656 Ry hartree contribution = 169.77051239 Ry xc contribution = -129.40946027 Ry ewald contribution = -186.08139720 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file InClO.save init_run : 2.20s CPU 2.57s WALL ( 1 calls) electrons : 52.49s CPU 54.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.42s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 44.58s CPU 46.08s WALL ( 10 calls) sum_band : 6.94s CPU 7.01s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.94s CPU 0.97s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 840 calls) cegterg : 42.58s CPU 43.10s WALL ( 400 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.80s WALL ( 400 calls) addusdens : 0.64s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 24.14s CPU 24.62s WALL ( 1858 calls) s_psi : 2.18s CPU 2.01s WALL ( 1858 calls) g_psi : 0.06s CPU 0.06s WALL ( 1418 calls) cdiaghg : 13.05s CPU 13.06s WALL ( 1818 calls) cegterg:over : 1.52s CPU 1.60s WALL ( 1418 calls) cegterg:upda : 1.31s CPU 1.37s WALL ( 1418 calls) cegterg:last : 0.36s CPU 0.44s WALL ( 400 calls) cdiaghg:chol : 0.80s CPU 0.76s WALL ( 1818 calls) cdiaghg:inve : 0.43s CPU 0.49s WALL ( 1818 calls) cdiaghg:para : 0.78s CPU 0.80s WALL ( 3636 calls) Called by h_psi: h_psi:vloc : 19.50s CPU 19.91s WALL ( 1858 calls) h_psi:vnl : 4.52s CPU 4.62s WALL ( 1858 calls) add_vuspsi : 2.06s CPU 2.36s WALL ( 1858 calls) General routines calbec : 3.08s CPU 2.93s WALL ( 2258 calls) fft : 0.10s CPU 0.09s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 21.30s CPU 21.84s WALL ( 326716 calls) interpolate : 0.03s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 9.92s CPU 10.05s WALL ( 327125 calls) PWSCF : 0m58.90s CPU 1m 3.69s WALL This run was terminated on: 17: 4:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=