Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 9 1820 1806 275 Max 33 33 10 1831 1825 284 Sum 1173 1169 337 65673 65347 10009 bravais-lattice index = 14 lattice parameter (alat) = 6.1571 a.u. unit-cell volume = 675.4173 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 6.157105 celldm(2)= 1.208704 celldm(3)= 2.393991 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 1.208704 0.000000 ) a(3) = ( 0.000000 0.000000 2.393991 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.827332 -0.000000 ) b(3) = ( 0.000000 0.000000 0.417713 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Cl 7.00 35.45300 Cl( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 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 0.1392375), wk = 0.0158730 k( 3) = ( 0.0000000 0.1378887 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1378887 0.1392375), wk = 0.0158730 k( 5) = ( 0.0000000 0.2757774 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2757774 0.1392375), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4136661 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4136661 0.1392375), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1392375), wk = 0.0317460 k( 11) = ( 0.1428571 0.1378887 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1378887 0.1392375), wk = 0.0317460 k( 13) = ( 0.1428571 0.2757774 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2757774 0.1392375), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4136661 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4136661 0.1392375), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1392375), wk = 0.0317460 k( 19) = ( 0.2857143 0.1378887 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1378887 0.1392375), wk = 0.0317460 k( 21) = ( 0.2857143 0.2757774 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2757774 0.1392375), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4136661 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4136661 0.1392375), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1392375), wk = 0.0317460 k( 27) = ( 0.4285714 0.1378887 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1378887 0.1392375), wk = 0.0317460 k( 29) = ( 0.4285714 0.2757774 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2757774 0.1392375), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4136661 -0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4136661 0.1392375), wk = 0.0317460 k( 33) = ( 0.0000000 0.1378887 -0.1392375), wk = 0.0158730 k( 34) = ( 0.0000000 0.2757774 -0.1392375), wk = 0.0158730 k( 35) = ( -0.1428571 0.1378887 -0.1392375), wk = 0.0317460 k( 36) = ( -0.1428571 0.2757774 -0.1392375), wk = 0.0317460 k( 37) = ( -0.2857143 0.1378887 -0.1392375), wk = 0.0317460 k( 38) = ( -0.2857143 0.2757774 -0.1392375), wk = 0.0317460 k( 39) = ( -0.4285714 0.1378887 -0.1392375), wk = 0.0317460 k( 40) = ( -0.4285714 0.2757774 -0.1392375), 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: 65673 G-vectors FFT dimensions: ( 36, 45, 90) Smooth grid: 65347 G-vectors FFT dimensions: ( 36, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 476, 58) NL pseudopotentials 0.60 Mb ( 238, 164) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1831) G-vector shells 0.01 Mb ( 891) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 476, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.59 Mb ( 4860, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.77610, renormalised to 48.00000 Starting wfc are 32 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 16.9 secs total energy = -340.09416319 Ry Harris-Foulkes estimate = -342.10126333 Ry estimated scf accuracy < 2.52248326 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 6.0 total cpu time spent up to now is 28.4 secs total energy = -338.72542363 Ry Harris-Foulkes estimate = -344.45445035 Ry estimated scf accuracy < 18.79102628 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 3.6 total cpu time spent up to now is 36.7 secs total energy = -341.56018866 Ry Harris-Foulkes estimate = -341.65407969 Ry estimated scf accuracy < 0.33533201 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 2.4 total cpu time spent up to now is 42.7 secs total energy = -341.57053780 Ry Harris-Foulkes estimate = -341.59430377 Ry estimated scf accuracy < 0.14075038 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.2 total cpu time spent up to now is 48.4 secs total energy = -341.54940379 Ry Harris-Foulkes estimate = -341.57772621 Ry estimated scf accuracy < 0.06791317 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 4.1 total cpu time spent up to now is 56.3 secs total energy = -341.56989801 Ry Harris-Foulkes estimate = -341.57216052 Ry estimated scf accuracy < 0.01383276 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 2.2 total cpu time spent up to now is 62.0 secs total energy = -341.56837273 Ry Harris-Foulkes estimate = -341.57045931 Ry estimated scf accuracy < 0.00592134 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.8 total cpu time spent up to now is 69.3 secs total energy = -341.56986961 Ry Harris-Foulkes estimate = -341.57002401 Ry estimated scf accuracy < 0.00066231 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 3.6 total cpu time spent up to now is 75.9 secs total energy = -341.56990289 Ry Harris-Foulkes estimate = -341.56993060 Ry estimated scf accuracy < 0.00012324 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 3.8 total cpu time spent up to now is 83.0 secs total energy = -341.56992381 Ry Harris-Foulkes estimate = -341.56992467 Ry estimated scf accuracy < 0.00000180 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 4.7 total cpu time spent up to now is 91.6 secs total energy = -341.56992483 Ry Harris-Foulkes estimate = -341.56992510 Ry estimated scf accuracy < 0.00000120 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 1.2 total cpu time spent up to now is 97.2 secs total energy = -341.56992480 Ry Harris-Foulkes estimate = -341.56992489 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-10, avg # of iterations = 3.6 total cpu time spent up to now is 104.5 secs total energy = -341.56992488 Ry Harris-Foulkes estimate = -341.56992489 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 110.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8177 PWs) bands (ev): -50.6137 -50.6137 -50.5481 -50.5481 -27.3454 -27.3454 -27.1816 -27.1816 -26.7361 -26.7361 -26.6397 -26.6397 -26.5555 -26.5555 -26.4670 -26.4670 -8.7343 -8.7343 -8.1722 -8.1722 -7.4981 -7.4981 -6.4619 -6.4619 1.8045 1.8045 2.3464 2.3464 2.3676 2.3676 2.7817 2.7817 3.7564 3.7564 4.0311 4.0311 4.0739 4.0739 4.3546 4.3546 4.6968 4.6968 4.9672 4.9672 5.8792 5.8792 6.7476 6.7476 7.4039 7.4039 8.4036 8.4036 8.9008 8.9008 8.9333 8.9333 9.0386 9.0386 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 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 0.1392 ( 8170 PWs) bands (ev): -50.6137 -50.6137 -50.5481 -50.5481 -27.3454 -27.3454 -27.1816 -27.1816 -26.7361 -26.7361 -26.6397 -26.6397 -26.5555 -26.5555 -26.4670 -26.4670 -8.6412 -8.6412 -8.3405 -8.3405 -7.4158 -7.4158 -6.4643 -6.4643 1.5461 1.5461 2.3469 2.3469 2.7830 2.7830 2.7978 2.7978 3.6985 3.6985 4.0017 4.0017 4.1351 4.1351 4.4045 4.4045 4.6403 4.6403 4.8211 4.8211 5.7926 5.7926 6.7474 6.7474 7.4040 7.4040 8.3946 8.3946 8.8572 8.8572 8.8967 8.8967 9.0379 9.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1379-0.0000 ( 8189 PWs) bands (ev): -50.6091 -50.6091 -50.5523 -50.5523 -27.3413 -27.3413 -27.2018 -27.2018 -26.7262 -26.7262 -26.6453 -26.6453 -26.5505 -26.5505 -26.4759 -26.4759 -8.6419 -8.6419 -8.1712 -8.1712 -7.3596 -7.3596 -6.3931 -6.3931 1.5516 1.5516 2.3038 2.3038 2.4367 2.4367 2.7816 2.7816 3.6292 3.6292 3.8456 3.8456 3.9445 3.9445 4.3238 4.3238 4.7178 4.7178 4.9329 4.9329 5.5211 5.5211 5.8983 5.8983 7.9310 7.9310 8.4877 8.4877 8.7099 8.7099 8.7637 8.7637 9.0756 9.0756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1379 0.1392 ( 8174 PWs) bands (ev): -50.6091 -50.6091 -50.5523 -50.5523 -27.3413 -27.3413 -27.2018 -27.2018 -26.7262 -26.7262 -26.6453 -26.6453 -26.5505 -26.5505 -26.4759 -26.4759 -8.5545 -8.5545 -8.3099 -8.3099 -7.3017 -7.3017 -6.3966 -6.3966 1.4409 1.4409 2.3488 2.3488 2.6976 2.6976 2.7889 2.7889 3.5173 3.5173 3.5940 3.5940 3.9163 3.9163 4.4988 4.4988 4.8174 4.8174 4.8887 4.8887 5.4470 5.4470 5.9068 5.9068 7.9197 7.9197 8.4807 8.4807 8.6721 8.6721 8.7654 8.7654 9.0785 9.0785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2758-0.0000 ( 8139 PWs) bands (ev): -50.5967 -50.5967 -50.5638 -50.5638 -27.3262 -27.3262 -27.2480 -27.2480 -26.7039 -26.7039 -26.6598 -26.6598 -26.5379 -26.5379 -26.4970 -26.4970 -8.4455 -8.4455 -8.1911 -8.1911 -6.9785 -6.9785 -6.3329 -6.3329 1.4313 1.4313 2.0972 2.0972 2.3578 2.3578 2.8252 2.8252 3.3097 3.3097 3.6141 3.6141 3.7491 3.7491 3.8443 3.8443 4.7119 4.7119 4.7626 4.7626 4.7962 4.7962 5.1299 5.1299 8.2267 8.2267 8.3177 8.3177 8.6554 8.6554 9.1231 9.1231 9.2808 9.2808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2758 0.1392 ( 8152 PWs) bands (ev): -50.5967 -50.5967 -50.5638 -50.5638 -27.3262 -27.3262 -27.2480 -27.2480 -26.7039 -26.7039 -26.6598 -26.6598 -26.5379 -26.5379 -26.4970 -26.4970 -8.3882 -8.3882 -8.2606 -8.2606 -6.9619 -6.9619 -6.3386 -6.3386 1.4555 1.4555 2.3157 2.3157 2.4790 2.4790 2.8289 2.8289 3.1239 3.1239 3.2964 3.2964 3.3963 3.3963 3.7839 3.7839 4.8362 4.8362 4.9418 4.9418 5.0746 5.0746 5.1940 5.1940 8.2532 8.2532 8.3042 8.3042 8.6407 8.6407 9.1255 9.1255 9.2120 9.2120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4137 0.0000 ( 8134 PWs) bands (ev): -50.5800 -50.5800 -50.5800 -50.5800 -27.2946 -27.2946 -27.2946 -27.2946 -26.6800 -26.6800 -26.6800 -26.6800 -26.5196 -26.5196 -26.5196 -26.5196 -8.2769 -8.2769 -8.2769 -8.2769 -6.5396 -6.5396 -6.5396 -6.5396 1.8022 1.8022 1.8022 1.8022 2.5077 2.5077 2.5077 2.5077 2.9957 2.9957 2.9957 2.9957 3.8067 3.8067 3.8067 3.8067 4.5560 4.5560 4.5560 4.5560 4.9150 4.9150 4.9150 4.9150 8.1410 8.1410 8.1410 8.1410 9.0403 9.0403 9.0403 9.0403 9.8682 9.8682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4137 0.1392 ( 8146 PWs) bands (ev): -50.5800 -50.5800 -50.5800 -50.5800 -27.2947 -27.2947 -27.2947 -27.2947 -26.6800 -26.6800 -26.6800 -26.6800 -26.5196 -26.5196 -26.5196 -26.5196 -8.2756 -8.2756 -8.2756 -8.2756 -6.5427 -6.5427 -6.5427 -6.5427 1.9986 1.9986 1.9986 1.9986 2.5349 2.5349 2.5349 2.5349 2.9938 2.9938 2.9938 2.9938 3.1484 3.1484 3.1484 3.1484 4.9085 4.9085 4.9085 4.9085 5.0777 5.0777 5.0777 5.0777 8.1365 8.1365 8.1365 8.1365 9.0336 9.0336 9.0336 9.0336 9.7977 9.7977 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 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 ( 8159 PWs) bands (ev): -50.6082 -50.6082 -50.5490 -50.5490 -27.3444 -27.3444 -27.1983 -27.1983 -26.7265 -26.7265 -26.6575 -26.6575 -26.5613 -26.5613 -26.4877 -26.4877 -8.5805 -8.5805 -8.1012 -8.1012 -7.4614 -7.4614 -6.4856 -6.4856 2.0026 2.0026 2.2613 2.2613 2.4212 2.4212 2.8112 2.8112 3.7824 3.7824 3.9130 3.9130 4.1415 4.1415 4.1756 4.1756 4.3772 4.3772 5.1807 5.1807 5.2819 5.2819 5.9954 5.9954 8.0255 8.0255 8.6606 8.6606 8.8969 8.8969 9.0284 9.0284 9.0493 9.0493 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 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 0.1392 ( 8168 PWs) bands (ev): -50.6082 -50.6082 -50.5490 -50.5490 -27.3444 -27.3444 -27.1983 -27.1983 -26.7265 -26.7265 -26.6575 -26.6575 -26.5613 -26.5613 -26.4877 -26.4877 -8.4924 -8.4924 -8.2491 -8.2491 -7.3977 -7.3977 -6.4866 -6.4866 1.7691 1.7691 2.4214 2.4214 2.5805 2.5805 2.8137 2.8137 3.6682 3.6682 4.0514 4.0514 4.0796 4.0796 4.2543 4.2543 4.4726 4.4726 4.7462 4.7462 5.4587 5.4587 5.9818 5.9818 8.0130 8.0130 8.6621 8.6621 8.8524 8.8524 9.0468 9.0468 9.0819 9.0819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1379-0.0000 ( 8158 PWs) bands (ev): -50.6040 -50.6040 -50.5528 -50.5528 -27.3411 -27.3411 -27.2155 -27.2155 -26.7284 -26.7284 -26.6514 -26.6514 -26.5632 -26.5632 -26.4917 -26.4917 -8.4974 -8.4974 -8.0976 -8.0976 -7.3186 -7.3186 -6.4087 -6.4087 1.7525 1.7525 2.2626 2.2626 2.3763 2.3763 2.8659 2.8659 3.4434 3.4434 3.9159 3.9159 4.0424 4.0424 4.1021 4.1021 4.3632 4.3632 4.8991 4.8991 5.1870 5.1870 5.7446 5.7446 7.9921 7.9921 8.6792 8.6792 8.7906 8.7906 8.8419 8.8419 9.0638 9.0638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1379 0.1392 ( 8172 PWs) bands (ev): -50.6040 -50.6040 -50.5528 -50.5528 -27.3411 -27.3411 -27.2155 -27.2155 -26.7284 -26.7284 -26.6514 -26.6514 -26.5632 -26.5632 -26.4917 -26.4917 -8.4167 -8.4167 -8.2177 -8.2177 -7.2758 -7.2758 -6.4103 -6.4103 1.6529 1.6529 2.3619 2.3619 2.5293 2.5293 2.8203 2.8203 3.3363 3.3363 3.7867 3.7867 4.0626 4.0626 4.1602 4.1602 4.4414 4.4414 4.9263 4.9263 5.1055 5.1055 5.7294 5.7294 8.0062 8.0062 8.6570 8.6570 8.7954 8.7954 8.8333 8.8333 9.1035 9.1035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2758-0.0000 ( 8159 PWs) bands (ev): -50.5927 -50.5927 -50.5632 -50.5632 -27.3287 -27.3287 -27.2555 -27.2555 -26.7296 -26.7296 -26.6435 -26.6435 -26.5662 -26.5662 -26.4990 -26.4990 -8.3245 -8.3245 -8.1092 -8.1092 -6.9312 -6.9312 -6.3238 -6.3238 1.5831 1.5831 2.2106 2.2106 2.2377 2.2377 2.8220 2.8220 2.8703 2.8703 3.6660 3.6660 3.9026 3.9026 4.0289 4.0289 4.1678 4.1678 4.5132 4.5132 4.8834 4.8834 5.0183 5.0183 8.3194 8.3194 8.4426 8.4426 8.5336 8.5336 9.0653 9.0653 9.3978 9.3978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2758 0.1392 ( 8159 PWs) bands (ev): -50.5927 -50.5927 -50.5632 -50.5632 -27.3287 -27.3287 -27.2555 -27.2555 -26.7296 -26.7296 -26.6435 -26.6435 -26.5662 -26.5662 -26.4990 -26.4990 -8.2748 -8.2748 -8.1674 -8.1674 -6.9204 -6.9204 -6.3271 -6.3271 1.5842 1.5842 2.3124 2.3124 2.4391 2.4391 2.7101 2.7101 2.8046 2.8046 3.4865 3.4865 3.7278 3.7278 3.9081 3.9081 4.1695 4.1695 4.5991 4.5991 4.9623 4.9623 5.2173 5.2173 8.2861 8.2861 8.4079 8.4079 8.5924 8.5924 9.1241 9.1241 9.3869 9.3869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4137 0.0000 ( 8152 PWs) bands (ev): -50.5777 -50.5777 -50.5777 -50.5777 -27.3102 -27.3102 -27.2877 -27.2877 -26.7292 -26.7292 -26.6414 -26.6414 -26.5670 -26.5670 -26.5025 -26.5025 -8.1804 -8.1804 -8.1782 -8.1782 -6.5058 -6.5058 -6.4982 -6.4982 1.9708 1.9708 1.9766 1.9766 2.2476 2.2476 2.2517 2.2517 2.9533 2.9533 2.9678 2.9678 3.9251 3.9251 3.9741 3.9741 4.3808 4.3808 4.4011 4.4011 4.6907 4.6907 4.7013 4.7013 8.2805 8.2805 8.2831 8.2831 8.9273 8.9273 8.9370 8.9370 9.8803 9.8843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4137 0.1392 ( 8154 PWs) bands (ev): -50.5777 -50.5777 -50.5777 -50.5777 -27.3102 -27.3102 -27.2877 -27.2877 -26.7292 -26.7292 -26.6414 -26.6414 -26.5670 -26.5670 -26.5025 -26.5025 -8.1794 -8.1794 -8.1772 -8.1772 -6.5081 -6.5081 -6.5005 -6.5005 2.0592 2.0592 2.0662 2.0662 2.3391 2.3391 2.3406 2.3406 2.8222 2.8222 2.8367 2.8367 3.6911 3.6911 3.7153 3.7153 4.2304 4.2304 4.2329 4.2329 5.0761 5.0761 5.0860 5.0860 8.2365 8.2365 8.2403 8.2403 8.9953 8.9953 9.0034 9.0034 9.8731 9.8806 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 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 ( 8162 PWs) bands (ev): -50.5939 -50.5939 -50.5529 -50.5529 -27.3411 -27.3411 -27.2427 -27.2427 -26.7085 -26.7085 -26.6870 -26.6870 -26.5806 -26.5806 -26.5272 -26.5272 -8.2171 -8.2171 -7.9508 -7.9508 -7.3384 -7.3384 -6.5690 -6.5690 2.1917 2.1917 2.3582 2.3582 2.6496 2.6496 2.7209 2.7209 3.1179 3.1179 3.1526 3.1526 4.1756 4.1756 4.2272 4.2272 4.4155 4.4155 5.1497 5.1497 5.2490 5.2490 5.3142 5.3142 8.6198 8.6198 8.8056 8.8056 8.8422 8.8422 8.9032 8.9032 9.0406 9.0406 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 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 0.1392 ( 8161 PWs) bands (ev): -50.5939 -50.5939 -50.5529 -50.5529 -27.3411 -27.3411 -27.2427 -27.2427 -26.7085 -26.7085 -26.6870 -26.6870 -26.5806 -26.5806 -26.5272 -26.5272 -8.1624 -8.1624 -8.0248 -8.0248 -7.3194 -7.3194 -6.5689 -6.5689 2.1980 2.1980 2.5030 2.5030 2.6512 2.6512 2.7946 2.7946 2.8595 2.8595 3.0972 3.0972 4.1009 4.1009 4.2359 4.2359 4.6131 4.6131 5.1703 5.1703 5.1976 5.1976 5.3144 5.3144 8.5941 8.5941 8.8029 8.8029 8.8156 8.8156 8.9210 8.9210 9.0706 9.0706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1379-0.0000 ( 8152 PWs) bands (ev): -50.5909 -50.5909 -50.5554 -50.5554 -27.3402 -27.3402 -27.2538 -27.2538 -26.7384 -26.7384 -26.6535 -26.6535 -26.5971 -26.5971 -26.5193 -26.5193 -8.1632 -8.1632 -7.9409 -7.9409 -7.1819 -7.1819 -6.4691 -6.4691 2.1273 2.1273 2.2428 2.2428 2.3623 2.3623 2.8469 2.8469 3.0731 3.0731 3.1923 3.1923 3.4050 3.4050 4.2897 4.2897 4.3525 4.3525 4.7438 4.7438 5.4115 5.4115 5.6354 5.6354 8.1302 8.1302 8.6856 8.6856 8.7262 8.7262 9.0194 9.0194 9.0298 9.0298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1379 0.1392 ( 8153 PWs) bands (ev): -50.5909 -50.5909 -50.5554 -50.5554 -27.3402 -27.3402 -27.2538 -27.2538 -26.7384 -26.7384 -26.6535 -26.6535 -26.5971 -26.5971 -26.5193 -26.5193 -8.1185 -8.1185 -7.9966 -7.9966 -7.1712 -7.1712 -6.4691 -6.4691 2.1146 2.1146 2.3090 2.3090 2.4766 2.4766 2.8110 2.8110 2.8706 2.8706 3.2113 3.2113 3.3757 3.3757 4.3778 4.3778 4.4558 4.4558 4.6385 4.6385 5.3747 5.3747 5.6396 5.6396 8.1575 8.1575 8.6379 8.6379 8.7887 8.7887 9.0168 9.0168 9.0655 9.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2758-0.0000 ( 8156 PWs) bands (ev): -50.5830 -50.5830 -50.5625 -50.5625 -27.3354 -27.3354 -27.2803 -27.2803 -26.7585 -26.7585 -26.6444 -26.6444 -26.6012 -26.6012 -26.5130 -26.5130 -8.0537 -8.0537 -7.9325 -7.9325 -6.7831 -6.7831 -6.3121 -6.3121 1.6190 1.6190 2.2093 2.2093 2.3968 2.3968 2.5025 2.5025 2.9183 2.9183 3.1343 3.1343 3.1783 3.1783 3.8368 3.8368 4.3050 4.3050 4.4305 4.4305 5.0912 5.0912 5.1989 5.1989 8.3194 8.3194 8.4081 8.4081 8.6089 8.6089 9.0513 9.0513 9.4909 9.4909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2758 0.1392 ( 8171 PWs) bands (ev): -50.5830 -50.5830 -50.5625 -50.5625 -27.3354 -27.3354 -27.2803 -27.2803 -26.7585 -26.7585 -26.6444 -26.6444 -26.6012 -26.6012 -26.5130 -26.5130 -8.0312 -8.0312 -7.9567 -7.9567 -6.7817 -6.7817 -6.3125 -6.3125 1.6108 1.6108 2.1804 2.1804 2.4816 2.4816 2.5892 2.5892 2.9195 2.9195 3.0408 3.0408 3.2159 3.2159 3.7320 3.7320 4.2237 4.2237 4.5236 4.5236 5.0001 5.0001 5.2319 5.2319 8.2744 8.2744 8.4193 8.4193 8.7359 8.7359 9.1324 9.1324 9.4913 9.4913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4137 0.0000 ( 8126 PWs) bands (ev): -50.5725 -50.5725 -50.5725 -50.5725 -27.3279 -27.3279 -27.2991 -27.2991 -26.7629 -26.7629 -26.6550 -26.6550 -26.5907 -26.5907 -26.5125 -26.5125 -7.9669 -7.9669 -7.9639 -7.9639 -6.4028 -6.4028 -6.3931 -6.3931 1.6529 1.6529 1.6566 1.6566 2.5236 2.5236 2.5485 2.5485 3.0360 3.0360 3.0366 3.0366 3.1588 3.1588 3.1826 3.1826 4.5209 4.5209 4.5273 4.5273 4.7228 4.7228 4.7264 4.7264 8.3832 8.3832 8.3852 8.3852 8.9097 8.9097 8.9256 8.9256 9.8036 9.8081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4137 0.1392 ( 8154 PWs) bands (ev): -50.5725 -50.5725 -50.5725 -50.5725 -27.3279 -27.3279 -27.2991 -27.2991 -26.7629 -26.7629 -26.6550 -26.6550 -26.5907 -26.5907 -26.5125 -26.5125 -7.9665 -7.9665 -7.9636 -7.9636 -6.4036 -6.4036 -6.3939 -6.3939 1.6316 1.6316 1.6353 1.6353 2.6748 2.6748 2.7046 2.7046 2.9665 2.9665 2.9752 2.9752 3.1360 3.1360 3.1730 3.1730 4.3038 4.3038 4.3044 4.3044 4.8516 4.8516 4.8534 4.8534 8.3728 8.3728 8.3742 8.3742 9.0236 9.0236 9.0403 9.0403 9.8061 9.8147 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 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 ( 8194 PWs) bands (ev): -50.5766 -50.5766 -50.5619 -50.5619 -27.3286 -27.3286 -27.2944 -27.2944 -26.7070 -26.7070 -26.6976 -26.6976 -26.5861 -26.5861 -26.5613 -26.5613 -7.9193 -7.9193 -7.8536 -7.8536 -7.0748 -7.0748 -6.7599 -6.7599 2.0098 2.0098 2.1007 2.1007 2.5276 2.5276 2.5916 2.5916 3.0512 3.0512 3.5519 3.5519 3.6359 3.6359 3.9298 3.9298 4.7542 4.7542 5.0036 5.0036 5.4343 5.4343 5.4718 5.4718 8.7410 8.7410 8.7863 8.7863 8.8479 8.8479 8.9540 8.9540 8.9766 8.9766 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 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 0.1392 ( 8186 PWs) bands (ev): -50.5766 -50.5766 -50.5619 -50.5619 -27.3286 -27.3286 -27.2944 -27.2944 -26.7070 -26.7070 -26.6976 -26.6976 -26.5861 -26.5861 -26.5613 -26.5613 -7.9179 -7.9179 -7.8549 -7.8549 -7.0753 -7.0753 -6.7596 -6.7596 1.9335 1.9335 2.0260 2.0260 2.7113 2.7113 2.7347 2.7347 3.0533 3.0533 3.3862 3.3862 3.6246 3.6246 3.9121 3.9121 4.8157 4.8157 4.9526 4.9526 5.4214 5.4214 5.4765 5.4765 8.6635 8.6635 8.7903 8.7903 8.8484 8.8484 8.9413 8.9413 8.9625 8.9625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1379-0.0000 ( 8165 PWs) bands (ev): -50.5754 -50.5754 -50.5627 -50.5627 -27.3323 -27.3323 -27.2994 -27.2994 -26.7448 -26.7448 -26.6615 -26.6615 -26.6115 -26.6115 -26.5405 -26.5405 -7.8945 -7.8945 -7.8374 -7.8374 -6.9150 -6.9150 -6.6276 -6.6276 1.8974 1.8974 2.0883 2.0883 2.4351 2.4351 2.5145 2.5145 2.8145 2.8145 3.1751 3.1751 3.5285 3.5285 3.9155 3.9155 4.6136 4.6136 4.7642 4.7642 5.6092 5.6092 5.7371 5.7371 8.2682 8.2682 8.5301 8.5301 8.7922 8.7922 8.8377 8.8377 9.0910 9.0910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1379 0.1392 ( 8169 PWs) bands (ev): -50.5754 -50.5754 -50.5627 -50.5627 -27.3323 -27.3323 -27.2994 -27.2994 -26.7448 -26.7448 -26.6615 -26.6615 -26.6115 -26.6115 -26.5405 -26.5405 -7.8934 -7.8934 -7.8384 -7.8384 -6.9154 -6.9154 -6.6273 -6.6273 1.8798 1.8798 2.0066 2.0066 2.4984 2.4984 2.6667 2.6667 2.8256 2.8256 3.1624 3.1624 3.4028 3.4028 3.8882 3.8882 4.6563 4.6563 4.7431 4.7431 5.6257 5.6257 5.7304 5.7304 8.2828 8.2828 8.5283 8.5283 8.7323 8.7323 8.8598 8.8598 9.0657 9.0657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2758-0.0000 ( 8148 PWs) bands (ev): -50.5722 -50.5722 -50.5649 -50.5649 -27.3372 -27.3372 -27.3133 -27.3133 -26.7611 -26.7611 -26.6879 -26.6879 -26.5883 -26.5883 -26.5319 -26.5319 -7.8415 -7.8415 -7.8082 -7.8082 -6.5495 -6.5495 -6.3627 -6.3627 1.4130 1.4130 1.6240 1.6240 2.3833 2.3833 2.4148 2.4148 2.9135 2.9135 3.0086 3.0086 3.4480 3.4480 3.8656 3.8656 4.3311 4.3311 4.4400 4.4400 5.1162 5.1162 5.1309 5.1309 8.4608 8.4608 8.5348 8.5348 8.7844 8.7844 8.9491 8.9491 9.4974 9.4974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2758 0.1392 ( 8163 PWs) bands (ev): -50.5722 -50.5722 -50.5649 -50.5649 -27.3372 -27.3372 -27.3133 -27.3133 -26.7611 -26.7611 -26.6879 -26.6879 -26.5883 -26.5883 -26.5319 -26.5319 -7.8410 -7.8410 -7.8088 -7.8088 -6.5496 -6.5496 -6.3626 -6.3626 1.4457 1.4457 1.6289 1.6289 2.3253 2.3253 2.3976 2.3976 2.9694 2.9694 3.0811 3.0811 3.3363 3.3363 3.8394 3.8394 4.2413 4.2413 4.5369 4.5369 5.1152 5.1152 5.1767 5.1767 8.4701 8.4701 8.5236 8.5236 8.8200 8.8200 8.9300 8.9300 9.4687 9.4690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4137-0.0000 ( 8140 PWs) bands (ev): -50.5683 -50.5683 -50.5683 -50.5683 -27.3367 -27.3367 -27.3239 -27.3239 -26.7566 -26.7566 -26.7144 -26.7144 -26.5660 -26.5660 -26.5370 -26.5370 -7.8049 -7.8049 -7.8036 -7.8036 -6.2870 -6.2870 -6.2827 -6.2827 1.2125 1.2125 1.2131 1.2131 2.4042 2.4042 2.4131 2.4131 3.1556 3.1556 3.1647 3.1647 3.4795 3.4795 3.4832 3.4832 4.4199 4.4199 4.4233 4.4233 4.5336 4.5336 4.5360 4.5360 8.6215 8.6215 8.6274 8.6274 8.9720 8.9720 8.9915 8.9915 9.7433 9.7450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4137 0.1392 ( 8170 PWs) bands (ev): -50.5683 -50.5683 -50.5683 -50.5683 -27.3367 -27.3367 -27.3239 -27.3239 -26.7566 -26.7566 -26.7144 -26.7144 -26.5660 -26.5660 -26.5370 -26.5370 -7.8050 -7.8050 -7.8037 -7.8037 -6.2870 -6.2870 -6.2826 -6.2826 1.2363 1.2363 1.2366 1.2366 2.3621 2.3621 2.3706 2.3706 3.1937 3.1937 3.1990 3.1990 3.4335 3.4335 3.4341 3.4341 4.3751 4.3751 4.3791 4.3791 4.6096 4.6096 4.6124 4.6124 8.6338 8.6338 8.6424 8.6424 8.9725 8.9725 8.9933 8.9933 9.7137 9.7147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1379-0.1392 ( 8174 PWs) bands (ev): -50.6091 -50.6091 -50.5523 -50.5523 -27.3413 -27.3413 -27.2018 -27.2018 -26.7262 -26.7262 -26.6453 -26.6453 -26.5505 -26.5505 -26.4759 -26.4759 -8.5545 -8.5545 -8.3099 -8.3099 -7.3017 -7.3017 -6.3966 -6.3966 1.4409 1.4409 2.3488 2.3488 2.6976 2.6976 2.7889 2.7889 3.5173 3.5173 3.5940 3.5940 3.9163 3.9163 4.4988 4.4988 4.8174 4.8174 4.8887 4.8887 5.4470 5.4470 5.9068 5.9068 7.9197 7.9197 8.4807 8.4807 8.6721 8.6721 8.7654 8.7654 9.0785 9.0785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2758-0.1392 ( 8152 PWs) bands (ev): -50.5967 -50.5967 -50.5638 -50.5638 -27.3262 -27.3262 -27.2480 -27.2480 -26.7039 -26.7039 -26.6598 -26.6598 -26.5379 -26.5379 -26.4970 -26.4970 -8.3882 -8.3882 -8.2606 -8.2606 -6.9619 -6.9619 -6.3386 -6.3386 1.4555 1.4555 2.3157 2.3157 2.4790 2.4790 2.8289 2.8289 3.1239 3.1239 3.2964 3.2964 3.3963 3.3963 3.7839 3.7839 4.8362 4.8362 4.9418 4.9418 5.0746 5.0746 5.1939 5.1939 8.2532 8.2532 8.3042 8.3042 8.6407 8.6407 9.1255 9.1255 9.2120 9.2120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1379-0.1392 ( 8172 PWs) bands (ev): -50.6040 -50.6040 -50.5528 -50.5528 -27.3411 -27.3411 -27.2155 -27.2155 -26.7284 -26.7284 -26.6514 -26.6514 -26.5632 -26.5632 -26.4917 -26.4917 -8.4168 -8.4168 -8.2177 -8.2177 -7.2758 -7.2758 -6.4103 -6.4103 1.6529 1.6529 2.3619 2.3619 2.5293 2.5293 2.8203 2.8203 3.3363 3.3363 3.7867 3.7867 4.0626 4.0626 4.1602 4.1602 4.4414 4.4414 4.9263 4.9263 5.1055 5.1055 5.7294 5.7294 8.0062 8.0062 8.6570 8.6570 8.7954 8.7954 8.8333 8.8333 9.1035 9.1035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2758-0.1392 ( 8159 PWs) bands (ev): -50.5927 -50.5927 -50.5632 -50.5632 -27.3287 -27.3287 -27.2555 -27.2555 -26.7296 -26.7296 -26.6435 -26.6435 -26.5662 -26.5662 -26.4990 -26.4990 -8.2748 -8.2748 -8.1674 -8.1674 -6.9204 -6.9204 -6.3271 -6.3271 1.5842 1.5842 2.3124 2.3124 2.4391 2.4391 2.7101 2.7101 2.8046 2.8046 3.4865 3.4865 3.7278 3.7278 3.9081 3.9081 4.1695 4.1695 4.5991 4.5991 4.9623 4.9623 5.2173 5.2173 8.2861 8.2861 8.4079 8.4079 8.5924 8.5924 9.1241 9.1241 9.3869 9.3869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1379-0.1392 ( 8153 PWs) bands (ev): -50.5909 -50.5909 -50.5554 -50.5554 -27.3402 -27.3402 -27.2538 -27.2538 -26.7384 -26.7384 -26.6535 -26.6535 -26.5971 -26.5971 -26.5193 -26.5193 -8.1185 -8.1185 -7.9966 -7.9966 -7.1712 -7.1712 -6.4691 -6.4691 2.1146 2.1146 2.3090 2.3090 2.4766 2.4766 2.8110 2.8110 2.8706 2.8706 3.2113 3.2113 3.3757 3.3757 4.3778 4.3778 4.4558 4.4558 4.6385 4.6385 5.3747 5.3747 5.6396 5.6396 8.1575 8.1575 8.6379 8.6379 8.7887 8.7887 9.0168 9.0168 9.0655 9.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2758-0.1392 ( 8171 PWs) bands (ev): -50.5830 -50.5830 -50.5625 -50.5625 -27.3354 -27.3354 -27.2803 -27.2803 -26.7585 -26.7585 -26.6444 -26.6444 -26.6012 -26.6012 -26.5130 -26.5130 -8.0312 -8.0312 -7.9567 -7.9567 -6.7817 -6.7817 -6.3125 -6.3125 1.6108 1.6108 2.1804 2.1804 2.4816 2.4816 2.5892 2.5892 2.9195 2.9195 3.0408 3.0408 3.2159 3.2159 3.7320 3.7320 4.2237 4.2237 4.5236 4.5236 5.0001 5.0001 5.2319 5.2319 8.2744 8.2744 8.4193 8.4193 8.7359 8.7359 9.1324 9.1324 9.4913 9.4913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1379-0.1392 ( 8169 PWs) bands (ev): -50.5754 -50.5754 -50.5627 -50.5627 -27.3323 -27.3323 -27.2994 -27.2994 -26.7448 -26.7448 -26.6615 -26.6615 -26.6115 -26.6115 -26.5405 -26.5405 -7.8934 -7.8934 -7.8384 -7.8384 -6.9154 -6.9154 -6.6273 -6.6273 1.8798 1.8798 2.0066 2.0066 2.4984 2.4984 2.6667 2.6667 2.8256 2.8256 3.1624 3.1624 3.4028 3.4028 3.8882 3.8882 4.6563 4.6563 4.7431 4.7431 5.6257 5.6257 5.7304 5.7304 8.2828 8.2828 8.5283 8.5283 8.7323 8.7323 8.8598 8.8598 9.0657 9.0657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2758-0.1392 ( 8163 PWs) bands (ev): -50.5722 -50.5722 -50.5649 -50.5649 -27.3372 -27.3372 -27.3133 -27.3133 -26.7611 -26.7611 -26.6879 -26.6879 -26.5883 -26.5883 -26.5319 -26.5319 -7.8410 -7.8410 -7.8088 -7.8088 -6.5496 -6.5496 -6.3626 -6.3626 1.4457 1.4457 1.6289 1.6289 2.3253 2.3253 2.3976 2.3976 2.9694 2.9694 3.0811 3.0811 3.3363 3.3363 3.8394 3.8394 4.2413 4.2413 4.5369 4.5369 5.1152 5.1152 5.1767 5.1767 8.4701 8.4701 8.5236 8.5236 8.8200 8.8200 8.9300 8.9300 9.4687 9.4687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0731 ev ! total energy = -341.56992488 Ry Harris-Foulkes estimate = -341.56992489 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.26019793 Ry hartree contribution = 149.64283234 Ry xc contribution = -61.79949282 Ry ewald contribution = -160.15306646 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file TiNCl.save init_run : 1.94s CPU 2.02s WALL ( 1 calls) electrons : 104.30s CPU 106.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.77s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 90.86s CPU 93.12s WALL ( 14 calls) sum_band : 12.43s CPU 12.58s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.05s WALL ( 15 calls) newd : 0.89s CPU 0.91s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.46s WALL ( 1160 calls) cegterg : 85.25s CPU 86.27s WALL ( 560 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.37s WALL ( 560 calls) addusdens : 0.41s CPU 0.41s WALL ( 14 calls) Called by *egterg: h_psi : 55.30s CPU 56.04s WALL ( 2678 calls) s_psi : 2.76s CPU 2.73s WALL ( 2678 calls) g_psi : 0.12s CPU 0.16s WALL ( 2078 calls) cdiaghg : 17.61s CPU 17.51s WALL ( 2638 calls) cegterg:over : 3.48s CPU 3.53s WALL ( 2078 calls) cegterg:upda : 3.29s CPU 3.41s WALL ( 2078 calls) cegterg:last : 1.05s CPU 1.13s WALL ( 600 calls) cdiaghg:chol : 1.09s CPU 1.04s WALL ( 2638 calls) cdiaghg:inve : 0.68s CPU 0.65s WALL ( 2638 calls) cdiaghg:para : 0.95s CPU 1.07s WALL ( 5276 calls) Called by h_psi: h_psi:vloc : 47.00s CPU 47.90s WALL ( 2678 calls) h_psi:vnl : 7.96s CPU 7.85s WALL ( 2678 calls) add_vuspsi : 3.88s CPU 3.96s WALL ( 2678 calls) General routines calbec : 5.39s CPU 5.21s WALL ( 3238 calls) fft : 0.09s CPU 0.11s WALL ( 449 calls) ffts : 0.05s CPU 0.03s WALL ( 116 calls) fftw : 52.64s CPU 53.70s WALL ( 429644 calls) interpolate : 0.06s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 19.21s CPU 19.66s WALL ( 430209 calls) PWSCF : 1m50.44s CPU 1m55.99s WALL This run was terminated on: 17: 6:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=