Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:18 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 31 9 1866 1821 279 Max 33 32 11 1875 1840 282 Sum 1165 1151 327 67275 65981 10101 bravais-lattice index = 14 lattice parameter (alat) = 6.3136 a.u. unit-cell volume = 683.0646 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 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)= 6.313575 celldm(2)= 1.131098 celldm(3)= 2.399581 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 1.131098 0.000000 ) a(3) = ( 0.000000 0.000000 2.399581 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.884096 -0.000000 ) b(3) = ( 0.000000 0.000000 0.416739 ) 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 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Ti 12.00 47.86700 Ti( 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 0.1389131), wk = 0.0158730 k( 3) = ( 0.0000000 0.1473494 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1473494 0.1389131), wk = 0.0158730 k( 5) = ( 0.0000000 0.2946988 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2946988 0.1389131), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4420482 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4420482 0.1389131), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1389131), wk = 0.0317460 k( 11) = ( 0.1428571 0.1473494 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1473494 0.1389131), wk = 0.0317460 k( 13) = ( 0.1428571 0.2946988 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2946988 0.1389131), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4420482 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4420482 0.1389131), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1389131), wk = 0.0317460 k( 19) = ( 0.2857143 0.1473494 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1473494 0.1389131), wk = 0.0317460 k( 21) = ( 0.2857143 0.2946988 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2946988 0.1389131), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4420482 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4420482 0.1389131), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1389131), wk = 0.0317460 k( 27) = ( 0.4285714 0.1473494 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1473494 0.1389131), wk = 0.0317460 k( 29) = ( 0.4285714 0.2946988 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2946988 0.1389131), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4420482 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4420482 0.1389131), wk = 0.0317460 k( 33) = ( 0.0000000 0.1473494 -0.1389131), wk = 0.0158730 k( 34) = ( 0.0000000 0.2946988 -0.1389131), wk = 0.0158730 k( 35) = ( -0.1428571 0.1473494 -0.1389131), wk = 0.0317460 k( 36) = ( -0.1428571 0.2946988 -0.1389131), wk = 0.0317460 k( 37) = ( -0.2857143 0.1473494 -0.1389131), wk = 0.0317460 k( 38) = ( -0.2857143 0.2946988 -0.1389131), wk = 0.0317460 k( 39) = ( -0.4285714 0.1473494 -0.1389131), wk = 0.0317460 k( 40) = ( -0.4285714 0.2946988 -0.1389131), 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: 67275 G-vectors FFT dimensions: ( 40, 45, 90) Smooth grid: 65981 G-vectors FFT dimensions: ( 36, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 510, 60) NL pseudopotentials 0.64 Mb ( 255, 164) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.01 Mb ( 954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 510, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.30 Mb ( 164, 2, 60) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.77611, renormalised to 50.00000 Starting wfc are 32 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 total cpu time spent up to now is 20.4 secs total energy = -364.70210911 Ry Harris-Foulkes estimate = -365.75117722 Ry estimated scf accuracy < 1.32256970 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 6.3 total cpu time spent up to now is 32.9 secs total energy = -363.31586275 Ry Harris-Foulkes estimate = -366.81365679 Ry estimated scf accuracy < 12.23546037 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 4.0 total cpu time spent up to now is 42.1 secs total energy = -365.49790983 Ry Harris-Foulkes estimate = -365.53920207 Ry estimated scf accuracy < 0.19229888 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.6 total cpu time spent up to now is 47.8 secs total energy = -365.47435011 Ry Harris-Foulkes estimate = -365.50397703 Ry estimated scf accuracy < 0.08943909 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 4.2 total cpu time spent up to now is 55.1 secs total energy = -365.48848223 Ry Harris-Foulkes estimate = -365.48948222 Ry estimated scf accuracy < 0.00209707 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 4.5 total cpu time spent up to now is 65.7 secs total energy = -365.49000431 Ry Harris-Foulkes estimate = -365.49044513 Ry estimated scf accuracy < 0.00142977 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 3.0 total cpu time spent up to now is 72.4 secs total energy = -365.49005514 Ry Harris-Foulkes estimate = -365.49020862 Ry estimated scf accuracy < 0.00042210 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-07, avg # of iterations = 4.0 total cpu time spent up to now is 79.8 secs total energy = -365.49014855 Ry Harris-Foulkes estimate = -365.49015209 Ry estimated scf accuracy < 0.00000739 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 4.8 total cpu time spent up to now is 90.4 secs total energy = -365.49015777 Ry Harris-Foulkes estimate = -365.49015857 Ry estimated scf accuracy < 0.00000168 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 4.0 total cpu time spent up to now is 98.2 secs total energy = -365.49015813 Ry Harris-Foulkes estimate = -365.49015817 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 3.6 total cpu time spent up to now is 105.6 secs total energy = -365.49015815 Ry Harris-Foulkes estimate = -365.49015815 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 4.7 total cpu time spent up to now is 115.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8235 PWs) bands (ev): -50.1080 -50.1080 -50.0725 -50.0725 -26.8760 -26.8760 -26.7661 -26.7661 -26.2720 -26.2720 -26.1464 -26.1464 -26.0951 -26.0951 -25.9877 -25.9877 -12.3353 -12.3353 -11.4799 -11.4799 -8.5259 -8.5259 -8.3261 -8.3261 1.2343 1.2343 1.4698 1.4698 1.6745 1.6745 1.9488 1.9488 2.9753 2.9753 3.4215 3.4215 3.9520 3.9520 3.9961 3.9961 4.0682 4.0682 4.3041 4.3041 4.3906 4.3906 4.7107 4.7107 7.9840 7.9840 8.0700 8.0700 8.3209 8.3209 8.9962 8.9962 9.7190 9.7190 9.9639 9.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1389 ( 8251 PWs) bands (ev): -50.1080 -50.1080 -50.0725 -50.0725 -26.8760 -26.8760 -26.7661 -26.7661 -26.2720 -26.2720 -26.1464 -26.1464 -26.0951 -26.0951 -25.9877 -25.9877 -12.3346 -12.3346 -11.4799 -11.4799 -8.5633 -8.5633 -8.2875 -8.2875 1.2343 1.2343 1.2607 1.2607 1.8639 1.8639 1.9522 1.9522 3.2735 3.2735 3.3714 3.3714 3.9028 3.9028 3.9573 3.9573 4.0908 4.0908 4.1482 4.1482 4.3792 4.3792 4.6325 4.6325 8.0216 8.0216 8.0702 8.0702 8.3069 8.3069 8.9958 8.9958 9.6680 9.6680 10.0111 10.0111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1473-0.0000 ( 8202 PWs) bands (ev): -50.1050 -50.1050 -50.0742 -50.0742 -26.8837 -26.8837 -26.7899 -26.7899 -26.2723 -26.2723 -26.1704 -26.1704 -26.0787 -26.0787 -25.9918 -25.9918 -12.1672 -12.1672 -11.4020 -11.4020 -8.4824 -8.4824 -8.3094 -8.3094 0.7879 0.7879 1.6615 1.6615 1.8292 1.8292 1.9668 1.9668 2.9428 2.9428 3.2386 3.2386 3.6276 3.6276 3.8076 3.8076 4.0567 4.0567 4.0645 4.0645 4.3163 4.3163 4.5430 4.5430 8.0616 8.0616 8.2654 8.2654 8.4782 8.4782 9.0729 9.0729 9.3024 9.3024 9.4311 9.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5103 0.5103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1473 0.1389 ( 8237 PWs) bands (ev): -50.1050 -50.1050 -50.0742 -50.0742 -26.8837 -26.8837 -26.7899 -26.7899 -26.2723 -26.2723 -26.1705 -26.1705 -26.0787 -26.0787 -25.9918 -25.9918 -12.1666 -12.1666 -11.4019 -11.4019 -8.5169 -8.5169 -8.2742 -8.2742 0.7618 0.7618 1.6601 1.6601 1.8716 1.8716 1.9694 1.9694 3.0648 3.0648 3.2092 3.2092 3.5342 3.5342 3.6428 3.6428 4.0714 4.0714 4.1648 4.1648 4.3964 4.3964 4.4747 4.4747 8.0841 8.0841 8.2600 8.2600 8.4747 8.4747 9.0751 9.0751 9.2344 9.2344 9.4834 9.4834 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 0.5751 0.5751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2947-0.0000 ( 8242 PWs) bands (ev): -50.0972 -50.0972 -50.0794 -50.0794 -26.8953 -26.8953 -26.8429 -26.8429 -26.2666 -26.2666 -26.2114 -26.2114 -26.0522 -26.0522 -26.0046 -26.0046 -11.7700 -11.7700 -11.2970 -11.2970 -8.3837 -8.3837 -8.2841 -8.2841 0.6110 0.6110 1.6240 1.6240 1.8723 1.8723 2.0650 2.0650 2.2331 2.2331 2.7759 2.7759 3.3320 3.3320 3.5041 3.5041 3.7327 3.7327 4.1314 4.1314 4.1662 4.1662 4.3520 4.3520 7.9994 7.9994 8.1298 8.1298 9.1119 9.1119 9.1644 9.1644 9.2395 9.2395 9.3167 9.3167 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 k = 0.0000 0.2947 0.1389 ( 8222 PWs) bands (ev): -50.0972 -50.0972 -50.0794 -50.0794 -26.8953 -26.8953 -26.8429 -26.8429 -26.2666 -26.2666 -26.2114 -26.2114 -26.0522 -26.0522 -26.0046 -26.0046 -11.7696 -11.7696 -11.2969 -11.2969 -8.4066 -8.4066 -8.2617 -8.2617 0.6169 0.6169 1.7622 1.7622 1.9454 1.9454 2.0661 2.0661 2.2582 2.2582 2.7680 2.7680 2.8251 2.8251 3.0911 3.0911 4.1562 4.1562 4.2246 4.2246 4.2951 4.2951 4.4751 4.4751 7.9935 7.9935 8.1318 8.1318 9.0809 9.0809 9.1017 9.1017 9.2406 9.2406 9.3532 9.3532 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 k = 0.0000-0.4420 0.0000 ( 8216 PWs) bands (ev): -50.0877 -50.0877 -50.0877 -50.0877 -26.8856 -26.8856 -26.8856 -26.8856 -26.2462 -26.2462 -26.2462 -26.2462 -26.0259 -26.0259 -26.0259 -26.0259 -11.4055 -11.4055 -11.4055 -11.4055 -8.3018 -8.3018 -8.3018 -8.3018 1.1056 1.1056 1.1056 1.1056 1.7120 1.7120 1.7120 1.7120 2.3286 2.3286 2.3286 2.3286 3.4025 3.4025 3.4025 3.4025 3.8288 3.8288 3.8288 3.8288 4.2348 4.2348 4.2348 4.2348 7.9846 7.9846 7.9846 7.9846 9.3313 9.3313 9.3313 9.3313 9.3737 9.3737 9.3737 9.3737 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 k = 0.0000-0.4420 0.1389 ( 8216 PWs) bands (ev): -50.0877 -50.0877 -50.0877 -50.0877 -26.8856 -26.8856 -26.8856 -26.8856 -26.2462 -26.2462 -26.2462 -26.2462 -26.0259 -26.0259 -26.0259 -26.0259 -11.4054 -11.4054 -11.4053 -11.4053 -8.3024 -8.3024 -8.3023 -8.3023 1.1398 1.1398 1.1398 1.1398 1.8456 1.8456 1.8456 1.8456 2.3277 2.3277 2.3277 2.3277 2.7785 2.7785 2.7785 2.7785 4.2239 4.2239 4.2239 4.2239 4.3629 4.3629 4.3629 4.3629 7.9770 7.9770 7.9770 7.9770 9.3159 9.3159 9.3159 9.3159 9.3391 9.3391 9.3391 9.3391 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 k = 0.1429-0.0000-0.0000 ( 8268 PWs) bands (ev): -50.1047 -50.1047 -50.0727 -50.0727 -26.8736 -26.8736 -26.7753 -26.7753 -26.2681 -26.2681 -26.1648 -26.1648 -26.0946 -26.0946 -26.0018 -26.0018 -12.2692 -12.2692 -11.5028 -11.5028 -8.4665 -8.4665 -8.2730 -8.2730 1.3293 1.3293 1.3465 1.3465 1.6855 1.6855 2.2206 2.2206 2.7913 2.7913 3.4842 3.4842 3.6031 3.6031 3.7515 3.7515 4.1134 4.1134 4.1473 4.1473 4.2683 4.2683 4.4311 4.4311 8.1190 8.1190 8.3043 8.3043 8.5776 8.5776 8.9197 8.9197 9.6481 9.6481 9.8973 9.8973 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1389 ( 8240 PWs) bands (ev): -50.1047 -50.1047 -50.0727 -50.0727 -26.8736 -26.8736 -26.7753 -26.7753 -26.2681 -26.2681 -26.1648 -26.1648 -26.0946 -26.0946 -26.0018 -26.0018 -12.2687 -12.2687 -11.5028 -11.5028 -8.4928 -8.4928 -8.2462 -8.2462 1.2746 1.2746 1.3306 1.3306 1.8189 1.8189 2.0663 2.0663 3.0561 3.0561 3.3526 3.3526 3.6986 3.6986 3.7349 3.7349 3.9529 3.9529 4.1453 4.1453 4.2918 4.2918 4.4224 4.4224 8.1059 8.1059 8.3051 8.3051 8.5935 8.5935 8.9291 8.9291 9.6195 9.6195 9.9269 9.9269 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1473-0.0000 ( 8257 PWs) bands (ev): -50.1019 -50.1019 -50.0742 -50.0742 -26.8817 -26.8817 -26.7974 -26.7974 -26.2709 -26.2709 -26.1825 -26.1825 -26.0837 -26.0837 -26.0053 -26.0053 -12.1049 -12.1049 -11.4191 -11.4191 -8.4243 -8.4243 -8.2564 -8.2564 0.8965 0.8965 1.5254 1.5254 1.7109 1.7109 2.3573 2.3573 2.6188 2.6188 3.3522 3.3522 3.5165 3.5165 3.5572 3.5572 3.8801 3.8801 3.9055 3.9055 4.2857 4.2857 4.3822 4.3822 8.3761 8.3761 8.4634 8.4634 8.5401 8.5401 8.9687 8.9687 9.2218 9.2218 9.4046 9.4046 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 0.9995 0.9995 0.7568 0.7568 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1473 0.1389 ( 8238 PWs) bands (ev): -50.1019 -50.1019 -50.0742 -50.0742 -26.8817 -26.8817 -26.7974 -26.7974 -26.2709 -26.2709 -26.1825 -26.1825 -26.0837 -26.0837 -26.0053 -26.0053 -12.1045 -12.1045 -11.4191 -11.4191 -8.4486 -8.4486 -8.2319 -8.2319 0.8818 0.8818 1.5170 1.5170 1.8395 1.8395 2.1737 2.1737 2.7073 2.7073 3.3544 3.3544 3.4287 3.4287 3.6396 3.6396 3.8008 3.8008 4.0505 4.0505 4.1840 4.1840 4.3935 4.3935 8.3635 8.3635 8.4616 8.4616 8.5647 8.5647 8.9781 8.9781 9.1915 9.1915 9.4481 9.4481 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 0.9998 0.9998 0.7792 0.7792 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2947-0.0000 ( 8262 PWs) bands (ev): -50.0948 -50.0948 -50.0788 -50.0788 -26.8947 -26.8947 -26.8468 -26.8468 -26.2704 -26.2704 -26.2164 -26.2164 -26.0624 -26.0624 -26.0163 -26.0163 -11.7204 -11.7204 -11.2961 -11.2961 -8.3285 -8.3285 -8.2313 -8.2313 0.6811 0.6811 1.5929 1.5929 1.7507 1.7507 1.9082 1.9082 2.3670 2.3670 2.7930 2.7930 3.3460 3.3460 3.5102 3.5102 3.6530 3.6530 3.7134 3.7134 4.1211 4.1211 4.1985 4.1985 8.2854 8.2854 8.4299 8.4299 9.0028 9.0028 9.1190 9.1190 9.1463 9.1463 9.2733 9.2733 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 0.9733 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2947 0.1389 ( 8243 PWs) bands (ev): -50.0948 -50.0948 -50.0788 -50.0788 -26.8947 -26.8947 -26.8468 -26.8468 -26.2704 -26.2704 -26.2164 -26.2164 -26.0624 -26.0624 -26.0163 -26.0163 -11.7201 -11.7201 -11.2961 -11.2961 -8.3447 -8.3447 -8.2156 -8.2156 0.6834 0.6834 1.6290 1.6290 1.8253 1.8253 1.9706 1.9706 2.3098 2.3098 2.6944 2.6944 3.1222 3.1222 3.3801 3.3801 3.6608 3.6608 3.7978 3.7978 4.1701 4.1701 4.4098 4.4098 8.2548 8.2548 8.4336 8.4336 9.0131 9.0131 9.1208 9.1208 9.1599 9.1599 9.3411 9.3411 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 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4420 0.0000 ( 8244 PWs) bands (ev): -50.0861 -50.0861 -50.0861 -50.0861 -26.8907 -26.8907 -26.8829 -26.8829 -26.2631 -26.2631 -26.2380 -26.2380 -26.0458 -26.0458 -26.0288 -26.0288 -11.3801 -11.3801 -11.3768 -11.3768 -8.2502 -8.2502 -8.2475 -8.2475 1.0656 1.0656 1.0688 1.0688 1.6988 1.6988 1.7048 1.7048 2.3310 2.3310 2.3425 2.3425 3.4526 3.4526 3.4554 3.4554 3.6609 3.6609 3.6943 3.6943 3.9704 3.9704 4.0194 4.0194 8.2812 8.2812 8.2867 8.2867 9.1958 9.1958 9.2160 9.2160 9.3146 9.3146 9.3387 9.3387 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 k = 0.1429-0.4420 0.1389 ( 8258 PWs) bands (ev): -50.0861 -50.0861 -50.0861 -50.0861 -26.8907 -26.8907 -26.8829 -26.8829 -26.2631 -26.2631 -26.2380 -26.2380 -26.0458 -26.0458 -26.0288 -26.0288 -11.3800 -11.3800 -11.3768 -11.3768 -8.2506 -8.2506 -8.2479 -8.2479 1.0705 1.0705 1.0737 1.0737 1.8000 1.8000 1.8090 1.8090 2.3051 2.3051 2.3191 2.3191 3.0819 3.0819 3.0868 3.0868 3.6948 3.6948 3.7031 3.7031 4.2656 4.2656 4.2918 4.2918 8.2622 8.2622 8.2674 8.2674 9.2625 9.2625 9.2728 9.2728 9.3204 9.3204 9.3350 9.3350 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 k = 0.2857-0.0000-0.0000 ( 8256 PWs) bands (ev): -50.0962 -50.0962 -50.0741 -50.0741 -26.8667 -26.8667 -26.7998 -26.7998 -26.2622 -26.2622 -26.2034 -26.2034 -26.0930 -26.0930 -26.0305 -26.0305 -12.1015 -12.1015 -11.5784 -11.5784 -8.3130 -8.3130 -8.1558 -8.1558 1.2362 1.2362 1.6117 1.6117 1.6628 1.6628 2.3953 2.3953 2.4799 2.4799 2.9753 2.9753 3.1766 3.1766 3.2489 3.2489 3.9138 3.9138 3.9772 3.9772 4.2887 4.2887 4.5237 4.5237 8.2574 8.2574 8.7469 8.7469 8.7910 8.7910 9.0114 9.0114 9.4814 9.4814 9.7100 9.7100 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 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 0.1389 ( 8242 PWs) bands (ev): -50.0962 -50.0962 -50.0741 -50.0741 -26.8667 -26.8667 -26.7998 -26.7998 -26.2622 -26.2622 -26.2034 -26.2034 -26.0930 -26.0930 -26.0305 -26.0305 -12.1013 -12.1013 -11.5784 -11.5784 -8.3186 -8.3186 -8.1504 -8.1504 1.2315 1.2315 1.6117 1.6117 1.7373 1.7373 2.3520 2.3520 2.5248 2.5248 2.7954 2.7954 3.1681 3.1681 3.2426 3.2426 3.9649 3.9649 4.0640 4.0640 4.3109 4.3109 4.5106 4.5106 8.2262 8.2262 8.7328 8.7328 8.7823 8.7823 9.0343 9.0343 9.4887 9.4887 9.7052 9.7052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473-0.0000 ( 8260 PWs) bands (ev): -50.0941 -50.0941 -50.0749 -50.0749 -26.8763 -26.8763 -26.8179 -26.8179 -26.2709 -26.2709 -26.2105 -26.2105 -26.0900 -26.0900 -26.0327 -26.0327 -11.9482 -11.9482 -11.4799 -11.4799 -8.2746 -8.2746 -8.1374 -8.1374 1.1681 1.1681 1.2935 1.2935 1.7390 1.7390 2.2961 2.2961 2.5612 2.5612 2.5736 2.5736 2.9903 2.9903 3.4419 3.4419 3.7931 3.7931 4.0669 4.0669 4.1046 4.1046 4.4696 4.4696 8.5010 8.5010 8.7527 8.7527 8.8826 8.8826 8.9557 8.9557 9.0797 9.0797 9.2935 9.2935 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 0.1633 0.1633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1473 0.1389 ( 8243 PWs) bands (ev): -50.0941 -50.0941 -50.0749 -50.0749 -26.8763 -26.8763 -26.8179 -26.8179 -26.2709 -26.2709 -26.2105 -26.2105 -26.0900 -26.0900 -26.0327 -26.0327 -11.9481 -11.9481 -11.4799 -11.4799 -8.2797 -8.2797 -8.1324 -8.1324 1.1731 1.1731 1.2967 1.2967 1.8078 1.8078 2.2844 2.2844 2.4162 2.4162 2.6659 2.6659 2.8829 2.8829 3.4579 3.4579 3.8766 3.8766 4.0604 4.0604 4.1886 4.1886 4.3834 4.3834 8.4918 8.4918 8.7670 8.7670 8.8491 8.8491 8.9711 8.9711 9.1016 9.1016 9.3028 9.3028 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 0.2772 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2947-0.0000 ( 8263 PWs) bands (ev): -50.0888 -50.0888 -50.0777 -50.0777 -26.8936 -26.8936 -26.8587 -26.8587 -26.2795 -26.2795 -26.2312 -26.2312 -26.0796 -26.0796 -26.0403 -26.0403 -11.6001 -11.6001 -11.3100 -11.3100 -8.1882 -8.1882 -8.1077 -8.1077 0.7118 0.7118 1.3341 1.3341 1.4887 1.4887 2.0246 2.0246 2.6479 2.6479 2.7100 2.7100 2.8525 2.8525 2.9341 2.9341 3.5397 3.5397 3.8323 3.8323 3.9979 3.9979 4.2039 4.2039 8.5997 8.5997 8.7401 8.7401 8.9293 8.9293 9.1525 9.1525 9.1656 9.1656 9.1855 9.1855 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2947 0.1389 ( 8258 PWs) bands (ev): -50.0888 -50.0888 -50.0777 -50.0777 -26.8936 -26.8936 -26.8587 -26.8587 -26.2795 -26.2795 -26.2312 -26.2312 -26.0796 -26.0796 -26.0403 -26.0403 -11.6000 -11.6000 -11.3100 -11.3100 -8.1916 -8.1916 -8.1045 -8.1045 0.7129 0.7129 1.3221 1.3221 1.5079 1.5079 2.0951 2.0951 2.5475 2.5475 2.7351 2.7351 2.8166 2.8166 2.9757 2.9757 3.5327 3.5327 3.8342 3.8342 3.9985 3.9985 4.1572 4.1572 8.5891 8.5891 8.7545 8.7545 9.0099 9.0099 9.1316 9.1316 9.1675 9.1675 9.2541 9.2541 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4420 0.0000 ( 8282 PWs) bands (ev): -50.0826 -50.0826 -50.0826 -50.0826 -26.8962 -26.8962 -26.8863 -26.8863 -26.2787 -26.2787 -26.2453 -26.2453 -26.0706 -26.0706 -26.0476 -26.0476 -11.3236 -11.3236 -11.3196 -11.3196 -8.1201 -8.1201 -8.1166 -8.1166 0.7504 0.7504 0.7534 0.7534 1.9693 1.9693 1.9769 1.9769 2.4913 2.4913 2.4971 2.4971 2.7428 2.7428 2.7687 2.7687 3.6757 3.6757 3.7156 3.7156 3.8734 3.8734 3.8829 3.8829 8.6344 8.6344 8.6445 8.6445 9.0894 9.0894 9.1106 9.1106 9.3517 9.3517 9.3715 9.3715 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 0.0000 0.0000 k = 0.2857-0.4420 0.1389 ( 8252 PWs) bands (ev): -50.0826 -50.0826 -50.0826 -50.0826 -26.8962 -26.8962 -26.8863 -26.8863 -26.2787 -26.2787 -26.2453 -26.2453 -26.0706 -26.0706 -26.0476 -26.0476 -11.3236 -11.3236 -11.3195 -11.3195 -8.1202 -8.1202 -8.1167 -8.1167 0.7467 0.7467 0.7495 0.7495 1.9941 1.9941 2.0021 2.0021 2.5126 2.5126 2.5166 2.5166 2.7538 2.7538 2.7861 2.7861 3.5287 3.5287 3.5595 3.5595 3.9434 3.9434 3.9474 3.9474 8.6426 8.6426 8.6518 8.6518 9.1617 9.1617 9.1748 9.1748 9.3914 9.3914 9.4029 9.4029 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 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 8242 PWs) bands (ev): -50.0863 -50.0863 -50.0784 -50.0784 -26.8533 -26.8533 -26.8299 -26.8299 -26.2567 -26.2567 -26.2383 -26.2383 -26.0806 -26.0806 -26.0577 -26.0577 -11.8977 -11.8977 -11.7133 -11.7133 -8.1477 -8.1477 -8.0839 -8.0839 1.2803 1.2803 1.4862 1.4862 1.9276 1.9276 2.0004 2.0004 2.0596 2.0596 2.6322 2.6322 3.0606 3.0606 3.3305 3.3305 3.6843 3.6843 3.9199 3.9199 4.4777 4.4777 4.5672 4.5672 8.4369 8.4369 8.5908 8.5908 9.1132 9.1132 9.2400 9.2400 9.3725 9.3725 9.4773 9.4773 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 0.9560 0.9560 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1389 ( 8257 PWs) bands (ev): -50.0863 -50.0863 -50.0784 -50.0784 -26.8533 -26.8533 -26.8299 -26.8299 -26.2568 -26.2568 -26.2383 -26.2383 -26.0806 -26.0806 -26.0577 -26.0577 -11.8977 -11.8977 -11.7133 -11.7133 -8.1456 -8.1456 -8.0860 -8.0860 1.2628 1.2628 1.4546 1.4546 1.9534 1.9534 2.0497 2.0497 2.0613 2.0613 2.6311 2.6311 3.0874 3.0874 3.2958 3.2958 3.7074 3.7074 3.8688 3.8688 4.4871 4.4871 4.5602 4.5602 8.4195 8.4195 8.6119 8.6119 9.0923 9.0923 9.2405 9.2405 9.3806 9.3806 9.4616 9.4616 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 0.9873 0.9873 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1473-0.0000 ( 8244 PWs) bands (ev): -50.0851 -50.0851 -50.0783 -50.0783 -26.8668 -26.8668 -26.8424 -26.8424 -26.2732 -26.2732 -26.2354 -26.2354 -26.0844 -26.0844 -26.0569 -26.0569 -11.7610 -11.7610 -11.5958 -11.5958 -8.1157 -8.1157 -8.0597 -8.0597 1.2123 1.2123 1.4599 1.4599 1.5511 1.5511 1.8888 1.8888 2.1355 2.1355 2.1777 2.1777 3.2618 3.2618 3.3333 3.3333 3.8604 3.8604 3.9055 3.9055 4.2884 4.2884 4.4626 4.4626 8.5732 8.5732 8.6375 8.6375 8.9454 8.9454 9.0894 9.0894 9.1959 9.1959 9.2811 9.2811 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1473 0.1389 ( 8255 PWs) bands (ev): -50.0851 -50.0851 -50.0783 -50.0783 -26.8668 -26.8668 -26.8424 -26.8424 -26.2732 -26.2732 -26.2354 -26.2354 -26.0844 -26.0844 -26.0569 -26.0569 -11.7610 -11.7610 -11.5958 -11.5958 -8.1137 -8.1137 -8.0616 -8.0616 1.2038 1.2038 1.4227 1.4227 1.5730 1.5730 1.9249 1.9249 2.1166 2.1166 2.2281 2.2281 3.1823 3.1823 3.3439 3.3439 3.8407 3.8407 3.9075 3.9075 4.3587 4.3587 4.4351 4.4351 8.5738 8.5738 8.6635 8.6635 8.9368 8.9368 9.0672 9.0672 9.1704 9.1704 9.2820 9.2820 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2947-0.0000 ( 8271 PWs) bands (ev): -50.0824 -50.0824 -50.0784 -50.0784 -26.8910 -26.8910 -26.8732 -26.8732 -26.2847 -26.2847 -26.2497 -26.2497 -26.0833 -26.0833 -26.0610 -26.0610 -11.4670 -11.4670 -11.3646 -11.3646 -8.0468 -8.0468 -8.0136 -8.0136 0.6382 0.6382 0.8323 0.8323 1.7450 1.7450 2.0151 2.0151 2.2512 2.2512 2.2631 2.2631 3.2291 3.2291 3.2686 3.2686 3.3485 3.3485 3.5952 3.5952 3.9848 3.9848 4.1871 4.1871 8.6323 8.6323 8.6517 8.6517 9.0977 9.0977 9.1477 9.1477 9.3213 9.3213 9.3325 9.3325 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 0.0000 0.0000 k = 0.4286 0.2947 0.1389 ( 8274 PWs) bands (ev): -50.0824 -50.0824 -50.0784 -50.0784 -26.8910 -26.8910 -26.8732 -26.8732 -26.2847 -26.2847 -26.2497 -26.2497 -26.0833 -26.0833 -26.0610 -26.0610 -11.4670 -11.4670 -11.3646 -11.3646 -8.0455 -8.0455 -8.0149 -8.0149 0.6471 0.6471 0.8332 0.8332 1.7542 1.7542 2.0056 2.0056 2.2148 2.2148 2.3199 2.3199 3.1415 3.1415 3.1937 3.1937 3.3818 3.3818 3.6039 3.6039 4.0771 4.0771 4.1944 4.1944 8.6357 8.6357 8.6573 8.6573 9.1019 9.1019 9.1579 9.1579 9.2869 9.2869 9.3070 9.3070 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 0.0000 0.0000 k = 0.4286-0.4420 0.0000 ( 8292 PWs) bands (ev): -50.0798 -50.0798 -50.0798 -50.0798 -26.8988 -26.8988 -26.8943 -26.8943 -26.2808 -26.2808 -26.2655 -26.2655 -26.0777 -26.0777 -26.0672 -26.0672 -11.2808 -11.2808 -11.2790 -11.2790 -8.0016 -8.0016 -8.0000 -8.0000 0.4372 0.4372 0.4383 0.4383 2.1547 2.1547 2.1550 2.1550 2.4780 2.4780 2.4863 2.4863 2.7157 2.7157 2.7390 2.7390 3.3586 3.3586 3.3775 3.3775 3.9029 3.9029 3.9050 3.9050 8.6897 8.6897 8.6959 8.6959 9.1743 9.1743 9.1851 9.1851 9.5106 9.5106 9.5171 9.5171 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 0.0000 0.0000 k = 0.4286-0.4420 0.1389 ( 8270 PWs) bands (ev): -50.0798 -50.0798 -50.0798 -50.0798 -26.8988 -26.8988 -26.8943 -26.8943 -26.2808 -26.2808 -26.2655 -26.2655 -26.0777 -26.0777 -26.0672 -26.0672 -11.2808 -11.2808 -11.2790 -11.2790 -8.0016 -8.0016 -8.0000 -8.0000 0.4450 0.4450 0.4460 0.4460 2.2008 2.2008 2.2012 2.2012 2.3971 2.3971 2.3995 2.3995 2.7195 2.7195 2.7352 2.7352 3.3470 3.3470 3.3629 3.3629 3.9517 3.9517 3.9527 3.9527 8.6839 8.6839 8.6901 8.6901 9.1954 9.1954 9.2040 9.2040 9.4790 9.4790 9.4827 9.4827 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 0.0000 0.0000 k = 0.0000 0.1473-0.1389 ( 8237 PWs) bands (ev): -50.1050 -50.1050 -50.0742 -50.0742 -26.8837 -26.8837 -26.7899 -26.7899 -26.2723 -26.2723 -26.1705 -26.1705 -26.0787 -26.0787 -25.9918 -25.9918 -12.1666 -12.1666 -11.4019 -11.4019 -8.5169 -8.5169 -8.2742 -8.2742 0.7618 0.7618 1.6601 1.6601 1.8716 1.8716 1.9694 1.9694 3.0648 3.0648 3.2092 3.2092 3.5342 3.5342 3.6428 3.6428 4.0714 4.0714 4.1648 4.1648 4.3964 4.3964 4.4747 4.4747 8.0841 8.0841 8.2600 8.2600 8.4747 8.4747 9.0751 9.0751 9.2344 9.2344 9.4834 9.4834 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 0.5751 0.5751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2947-0.1389 ( 8222 PWs) bands (ev): -50.0972 -50.0972 -50.0794 -50.0794 -26.8953 -26.8953 -26.8429 -26.8429 -26.2666 -26.2666 -26.2114 -26.2114 -26.0522 -26.0522 -26.0046 -26.0046 -11.7696 -11.7696 -11.2969 -11.2969 -8.4066 -8.4066 -8.2617 -8.2617 0.6169 0.6169 1.7622 1.7622 1.9454 1.9454 2.0661 2.0661 2.2582 2.2582 2.7680 2.7680 2.8251 2.8251 3.0911 3.0911 4.1562 4.1562 4.2246 4.2246 4.2951 4.2951 4.4751 4.4751 7.9935 7.9935 8.1318 8.1318 9.0809 9.0809 9.1017 9.1017 9.2406 9.2406 9.3532 9.3532 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 k =-0.1429 0.1473-0.1389 ( 8238 PWs) bands (ev): -50.1019 -50.1019 -50.0742 -50.0742 -26.8817 -26.8817 -26.7974 -26.7974 -26.2709 -26.2709 -26.1825 -26.1825 -26.0837 -26.0837 -26.0053 -26.0053 -12.1045 -12.1045 -11.4191 -11.4191 -8.4486 -8.4486 -8.2319 -8.2319 0.8818 0.8818 1.5170 1.5170 1.8395 1.8395 2.1737 2.1737 2.7073 2.7073 3.3544 3.3544 3.4287 3.4287 3.6396 3.6396 3.8008 3.8008 4.0505 4.0505 4.1840 4.1840 4.3935 4.3935 8.3635 8.3635 8.4616 8.4616 8.5647 8.5647 8.9781 8.9781 9.1915 9.1915 9.4481 9.4481 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 0.9998 0.9998 0.7792 0.7792 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2947-0.1389 ( 8243 PWs) bands (ev): -50.0948 -50.0948 -50.0788 -50.0788 -26.8947 -26.8947 -26.8468 -26.8468 -26.2704 -26.2704 -26.2164 -26.2164 -26.0624 -26.0624 -26.0163 -26.0163 -11.7201 -11.7201 -11.2961 -11.2961 -8.3447 -8.3447 -8.2156 -8.2156 0.6834 0.6834 1.6290 1.6290 1.8253 1.8253 1.9706 1.9706 2.3098 2.3098 2.6944 2.6944 3.1222 3.1222 3.3801 3.3801 3.6608 3.6608 3.7978 3.7978 4.1701 4.1701 4.4098 4.4098 8.2548 8.2548 8.4336 8.4336 9.0131 9.0131 9.1208 9.1208 9.1599 9.1599 9.3411 9.3411 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 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1473-0.1389 ( 8243 PWs) bands (ev): -50.0941 -50.0941 -50.0749 -50.0749 -26.8763 -26.8763 -26.8179 -26.8179 -26.2709 -26.2709 -26.2105 -26.2105 -26.0900 -26.0900 -26.0327 -26.0327 -11.9481 -11.9481 -11.4799 -11.4799 -8.2797 -8.2797 -8.1324 -8.1324 1.1731 1.1731 1.2967 1.2967 1.8078 1.8078 2.2844 2.2844 2.4162 2.4162 2.6659 2.6659 2.8829 2.8829 3.4579 3.4579 3.8766 3.8766 4.0604 4.0604 4.1886 4.1886 4.3834 4.3834 8.4918 8.4918 8.7670 8.7670 8.8491 8.8491 8.9711 8.9711 9.1016 9.1016 9.3028 9.3028 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 0.2772 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2947-0.1389 ( 8258 PWs) bands (ev): -50.0888 -50.0888 -50.0777 -50.0777 -26.8936 -26.8936 -26.8587 -26.8587 -26.2795 -26.2795 -26.2312 -26.2312 -26.0796 -26.0796 -26.0403 -26.0403 -11.6000 -11.6000 -11.3100 -11.3100 -8.1916 -8.1916 -8.1045 -8.1045 0.7129 0.7129 1.3221 1.3221 1.5079 1.5079 2.0951 2.0951 2.5475 2.5475 2.7351 2.7351 2.8166 2.8166 2.9757 2.9757 3.5327 3.5327 3.8342 3.8342 3.9985 3.9985 4.1572 4.1572 8.5891 8.5891 8.7545 8.7545 9.0099 9.0099 9.1316 9.1316 9.1675 9.1675 9.2541 9.2541 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1473-0.1389 ( 8255 PWs) bands (ev): -50.0851 -50.0851 -50.0783 -50.0783 -26.8668 -26.8668 -26.8424 -26.8424 -26.2732 -26.2732 -26.2354 -26.2354 -26.0844 -26.0844 -26.0569 -26.0569 -11.7610 -11.7610 -11.5958 -11.5958 -8.1137 -8.1137 -8.0616 -8.0616 1.2038 1.2038 1.4227 1.4227 1.5730 1.5730 1.9249 1.9249 2.1166 2.1166 2.2281 2.2281 3.1823 3.1823 3.3439 3.3439 3.8407 3.8407 3.9075 3.9075 4.3586 4.3586 4.4351 4.4351 8.5738 8.5738 8.6635 8.6635 8.9368 8.9368 9.0672 9.0672 9.1704 9.1704 9.2820 9.2820 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2947-0.1389 ( 8274 PWs) bands (ev): -50.0824 -50.0824 -50.0784 -50.0784 -26.8910 -26.8910 -26.8732 -26.8732 -26.2847 -26.2847 -26.2497 -26.2497 -26.0833 -26.0833 -26.0610 -26.0610 -11.4670 -11.4670 -11.3646 -11.3646 -8.0455 -8.0455 -8.0149 -8.0149 0.6471 0.6471 0.8332 0.8332 1.7542 1.7542 2.0056 2.0056 2.2148 2.2148 2.3199 2.3199 3.1415 3.1415 3.1937 3.1937 3.3818 3.3818 3.6039 3.6039 4.0771 4.0771 4.1944 4.1944 8.6357 8.6357 8.6573 8.6573 9.1019 9.1019 9.1579 9.1579 9.2869 9.2869 9.3070 9.3070 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 0.0000 0.0000 the Fermi energy is 8.4788 ev ! total energy = -365.49015815 Ry Harris-Foulkes estimate = -365.49015816 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -292.62914899 Ry hartree contribution = 163.42955849 Ry xc contribution = -65.36132557 Ry ewald contribution = -170.92892584 Ry smearing contrib. (-TS) = -0.00031624 Ry convergence has been achieved in 12 iterations Writing output data file TiClO.save init_run : 2.19s CPU 2.50s WALL ( 1 calls) electrons : 109.20s CPU 111.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 2.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 97.22s CPU 99.22s WALL ( 12 calls) sum_band : 11.09s CPU 11.23s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.76s CPU 0.80s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.41s WALL ( 1000 calls) cegterg : 92.32s CPU 93.23s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.15s WALL ( 480 calls) addusdens : 0.36s CPU 0.37s WALL ( 12 calls) Called by *egterg: h_psi : 57.79s CPU 58.51s WALL ( 2676 calls) s_psi : 2.81s CPU 2.83s WALL ( 2676 calls) g_psi : 0.17s CPU 0.18s WALL ( 2156 calls) cdiaghg : 20.25s CPU 20.29s WALL ( 2636 calls) cegterg:over : 4.18s CPU 4.21s WALL ( 2156 calls) cegterg:upda : 4.31s CPU 4.31s WALL ( 2156 calls) cegterg:last : 1.54s CPU 1.59s WALL ( 553 calls) cdiaghg:chol : 1.29s CPU 1.19s WALL ( 2636 calls) cdiaghg:inve : 0.84s CPU 0.75s WALL ( 2636 calls) cdiaghg:para : 1.22s CPU 1.27s WALL ( 5272 calls) Called by h_psi: h_psi:vloc : 49.34s CPU 50.10s WALL ( 2676 calls) h_psi:vnl : 8.20s CPU 8.13s WALL ( 2676 calls) add_vuspsi : 4.24s CPU 4.16s WALL ( 2676 calls) General routines calbec : 5.09s CPU 5.13s WALL ( 3156 calls) fft : 0.08s CPU 0.10s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 54.04s CPU 54.92s WALL ( 427044 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 20.67s CPU 21.17s WALL ( 427531 calls) PWSCF : 1m55.72s CPU 2m 2.88s WALL This run was terminated on: 17: 7:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=