Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:40 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 51 51 14 3085 3085 454 Max 52 52 15 3096 3096 463 Sum 1869 1869 521 111293 111293 16471 bravais-lattice index = 14 lattice parameter (alat) = 6.3221 a.u. unit-cell volume = 1152.3773 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.322078 celldm(2)= 1.847616 celldm(3)= 2.468331 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 1.847616 0.000000 ) a(3) = ( 0.000000 0.000000 2.468331 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.541238 -0.000000 ) b(3) = ( 0.000000 0.000000 0.405132 ) PseudoPot. # 1 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. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9238081 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2341653 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9238081 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2341653 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9238081 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2341653 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9238081 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2341653 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1350440), wk = 0.0238095 k( 3) = ( 0.0000000 0.1353095 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1353095 0.1350440), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2706190 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2706190 0.1350440), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1350440), wk = 0.0476190 k( 9) = ( 0.1428571 0.1353095 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1353095 0.1350440), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2706190 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2706190 0.1350440), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1350440), wk = 0.0476190 k( 15) = ( 0.2857143 0.1353095 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1353095 0.1350440), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2706190 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2706190 0.1350440), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1350440), wk = 0.0476190 k( 21) = ( 0.4285714 0.1353095 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1353095 0.1350440), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2706190 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2706190 0.1350440), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 111293 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 794, 106) NL pseudopotentials 2.47 Mb ( 397, 408) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 3094) G-vector shells 0.01 Mb ( 1573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.14 Mb ( 794, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 87.55098, renormalised to 88.00000 Starting wfc are 64 randomized atomic wfcs + 42 random wfc total cpu time spent up to now is 5.0 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 6.8 total cpu time spent up to now is 52.9 secs total energy = -574.34864206 Ry Harris-Foulkes estimate = -574.62812218 Ry estimated scf accuracy < 0.42077215 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 5.7 total cpu time spent up to now is 77.0 secs total energy = -574.13891307 Ry Harris-Foulkes estimate = -574.94814647 Ry estimated scf accuracy < 2.64596489 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 4.3 total cpu time spent up to now is 95.3 secs total energy = -574.54770188 Ry Harris-Foulkes estimate = -574.57008623 Ry estimated scf accuracy < 0.05572670 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 3.4 total cpu time spent up to now is 110.5 secs total energy = -574.55570141 Ry Harris-Foulkes estimate = -574.56581012 Ry estimated scf accuracy < 0.02361576 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 124.2 secs total energy = -574.56059770 Ry Harris-Foulkes estimate = -574.56080254 Ry estimated scf accuracy < 0.00058082 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-07, avg # of iterations = 6.8 total cpu time spent up to now is 146.4 secs total energy = -574.56092689 Ry Harris-Foulkes estimate = -574.56093942 Ry estimated scf accuracy < 0.00004183 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 2.4 total cpu time spent up to now is 159.4 secs total energy = -574.56093132 Ry Harris-Foulkes estimate = -574.56093277 Ry estimated scf accuracy < 0.00000504 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 4.0 total cpu time spent up to now is 175.0 secs total energy = -574.56093265 Ry Harris-Foulkes estimate = -574.56093275 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.6 total cpu time spent up to now is 191.0 secs total energy = -574.56093271 Ry Harris-Foulkes estimate = -574.56093274 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 204.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13889 PWs) bands (ev): -43.7821 -43.7821 -43.7810 -43.7810 -43.7766 -43.7766 -43.7762 -43.7762 -20.5186 -20.5186 -20.5159 -20.5159 -20.5015 -20.5015 -20.4898 -20.4898 -19.9095 -19.9095 -19.9059 -19.9059 -19.8837 -19.8837 -19.8687 -19.8687 -19.8062 -19.8062 -19.8000 -19.8000 -19.7959 -19.7959 -19.7902 -19.7902 -2.1419 -2.1419 -1.4775 -1.4775 1.4972 1.4972 1.5809 1.5809 1.5901 1.5901 1.9099 1.9099 4.8351 4.8351 4.8903 4.8903 7.6704 7.6704 7.7799 7.7799 7.9310 7.9310 8.4610 8.4610 8.7910 8.7910 8.9970 8.9970 9.1371 9.1371 9.1598 9.1598 10.7800 10.7800 10.9870 10.9870 11.2698 11.2698 11.3277 11.3277 11.4617 11.4617 11.5179 11.5179 11.5883 11.5883 11.6223 11.6223 11.8500 11.8500 12.0510 12.0510 12.3138 12.3138 13.1676 13.1676 13.6414 13.6414 13.6445 13.6445 13.7720 13.7720 13.9080 13.9080 14.0862 14.0862 14.1821 14.1821 14.5924 14.5924 14.8905 14.8905 15.2502 15.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1350 ( 13896 PWs) bands (ev): -43.7818 -43.7818 -43.7813 -43.7813 -43.7765 -43.7765 -43.7763 -43.7763 -20.5183 -20.5183 -20.5170 -20.5170 -20.4981 -20.4981 -20.4923 -20.4923 -19.9090 -19.9090 -19.9073 -19.9073 -19.8794 -19.8794 -19.8720 -19.8720 -19.8052 -19.8052 -19.8025 -19.8025 -19.7936 -19.7936 -19.7911 -19.7911 -1.9981 -1.9981 -1.6698 -1.6698 1.3861 1.3861 1.4849 1.4849 1.8710 1.8710 1.9534 1.9534 4.8757 4.8757 4.9962 4.9962 6.9439 6.9439 7.1821 7.1821 8.1767 8.1767 8.8311 8.8311 8.8458 8.8458 8.9440 8.9440 9.6895 9.6895 9.7862 9.7862 10.7620 10.7620 10.8199 10.8199 10.9371 10.9371 10.9782 10.9782 11.1835 11.1835 11.3727 11.3727 11.6586 11.6586 11.9774 11.9774 12.0810 12.0810 12.1805 12.1805 12.7076 12.7076 13.1625 13.1625 13.4268 13.4268 13.6338 13.6338 13.8103 13.8103 13.9963 13.9963 14.1749 14.1749 14.2112 14.2112 14.3987 14.3987 14.8662 14.8662 14.9223 14.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1353-0.0000 ( 13883 PWs) bands (ev): -43.7812 -43.7812 -43.7804 -43.7804 -43.7773 -43.7773 -43.7770 -43.7770 -20.5145 -20.5145 -20.5139 -20.5139 -20.5038 -20.5038 -20.4939 -20.4939 -19.9034 -19.9034 -19.9029 -19.9029 -19.8872 -19.8872 -19.8743 -19.8743 -19.8045 -19.8045 -19.7992 -19.7992 -19.7964 -19.7964 -19.7922 -19.7922 -1.9734 -1.9734 -1.4434 -1.4434 0.6075 0.6075 0.8315 0.8315 2.2284 2.2284 2.9079 2.9079 4.6014 4.6014 5.3749 5.3749 7.1252 7.1252 7.7088 7.7088 8.5331 8.5331 8.6459 8.6459 8.8052 8.8052 8.8522 8.8522 8.9577 8.9577 9.3390 9.3390 9.9583 9.9583 10.3558 10.3558 10.7256 10.7256 11.0033 11.0033 11.0897 11.0897 11.3993 11.3993 11.8953 11.8953 12.1462 12.1462 12.3912 12.3912 12.5217 12.5217 12.7715 12.7715 13.5880 13.5880 13.6175 13.6175 13.7280 13.7280 13.8599 13.8599 14.0350 14.0350 14.2192 14.2192 14.4237 14.4237 14.6825 14.6825 14.7602 14.7602 14.8197 14.8197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1353 0.1350 ( 13884 PWs) bands (ev): -43.7810 -43.7810 -43.7806 -43.7806 -43.7772 -43.7772 -43.7771 -43.7771 -20.5146 -20.5146 -20.5143 -20.5143 -20.5010 -20.5010 -20.4961 -20.4961 -19.9036 -19.9036 -19.9033 -19.9033 -19.8836 -19.8836 -19.8773 -19.8773 -19.8037 -19.8037 -19.8014 -19.8014 -19.7945 -19.7945 -19.7928 -19.7928 -1.8488 -1.8488 -1.5825 -1.5825 0.5929 0.5929 0.7256 0.7256 2.5047 2.5047 2.8403 2.8403 4.9006 4.9006 5.2917 5.2917 6.6678 6.6678 6.8703 6.8703 8.8419 8.8419 8.9044 8.9044 8.9229 8.9229 8.9848 8.9848 9.2419 9.2419 9.7156 9.7156 10.0320 10.0320 10.3331 10.3331 10.8167 10.8167 10.8477 10.8477 10.9688 10.9688 11.0650 11.0650 12.1632 12.1632 12.2400 12.2400 12.2631 12.2631 12.4278 12.4278 12.9881 12.9881 13.4926 13.4926 13.7136 13.7136 13.8507 13.8507 13.9100 13.9100 14.0998 14.0998 14.2153 14.2153 14.2913 14.2913 14.4572 14.4572 14.5003 14.5003 14.8507 14.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2706 0.0000 ( 13858 PWs) bands (ev): -43.7792 -43.7792 -43.7792 -43.7792 -43.7787 -43.7787 -43.7787 -43.7787 -20.5093 -20.5093 -20.5093 -20.5093 -20.5038 -20.5038 -20.5038 -20.5038 -19.8957 -19.8957 -19.8957 -19.8957 -19.8882 -19.8882 -19.8882 -19.8882 -19.8005 -19.8005 -19.8005 -19.8005 -19.7956 -19.7956 -19.7956 -19.7956 -1.5980 -1.5980 -1.5980 -1.5980 0.3045 0.3045 0.3045 0.3045 2.8732 2.8732 2.8732 2.8732 5.2264 5.2264 5.2264 5.2264 7.2849 7.2849 7.2849 7.2849 8.5418 8.5418 8.5418 8.5418 8.8695 8.8695 8.8695 8.8695 9.0084 9.0084 9.0084 9.0084 10.1483 10.1483 10.1483 10.1483 10.7176 10.7176 10.7176 10.7176 10.7340 10.7340 10.7340 10.7340 12.1262 12.1262 12.1262 12.1262 13.1288 13.1288 13.1288 13.1288 13.2959 13.2959 13.2959 13.2959 13.7966 13.7966 13.7966 13.7966 13.9307 13.9307 13.9307 13.9307 14.5154 14.5154 14.5154 14.5154 14.5825 14.5825 14.5825 14.5825 15.0431 15.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9739 0.9739 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2706 0.1350 ( 13874 PWs) bands (ev): -43.7792 -43.7792 -43.7792 -43.7792 -43.7788 -43.7788 -43.7788 -43.7788 -20.5080 -20.5080 -20.5080 -20.5080 -20.5052 -20.5052 -20.5052 -20.5052 -19.8938 -19.8938 -19.8938 -19.8938 -19.8901 -19.8901 -19.8901 -19.8901 -19.8006 -19.8006 -19.8006 -19.8006 -19.7955 -19.7955 -19.7955 -19.7955 -1.5697 -1.5697 -1.5697 -1.5697 0.2007 0.2007 0.2007 0.2007 3.0870 3.0870 3.0870 3.0870 5.1181 5.1181 5.1181 5.1181 7.2060 7.2060 7.2060 7.2060 7.9197 7.9197 7.9197 7.9197 8.8713 8.8713 8.8713 8.8713 9.8464 9.8464 9.8464 9.8464 10.3004 10.3004 10.3004 10.3004 10.6736 10.6736 10.6736 10.6736 10.7491 10.7491 10.7491 10.7491 12.1219 12.1219 12.1219 12.1219 13.0275 13.0275 13.0275 13.0275 13.2090 13.2090 13.2090 13.2090 13.5626 13.5626 13.5626 13.5626 13.9841 13.9841 13.9841 13.9841 14.3871 14.3871 14.3871 14.3871 14.6380 14.6380 14.6380 14.6380 14.9678 14.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 13900 PWs) bands (ev): -43.7805 -43.7805 -43.7796 -43.7796 -43.7751 -43.7751 -43.7748 -43.7748 -20.5213 -20.5213 -20.5189 -20.5189 -20.5045 -20.5045 -20.4942 -20.4942 -19.9080 -19.9080 -19.9046 -19.9046 -19.8829 -19.8829 -19.8703 -19.8703 -19.8199 -19.8199 -19.8128 -19.8128 -19.8072 -19.8072 -19.8016 -19.8016 -1.8857 -1.8857 -1.2424 -1.2424 1.6714 1.6714 1.7860 1.7860 1.7929 1.7929 2.1080 2.1080 4.7720 4.7720 4.8096 4.8096 6.9271 6.9271 7.2617 7.2617 7.9369 7.9369 8.0062 8.0062 8.4625 8.4625 8.9021 8.9021 9.2014 9.2014 9.2935 9.2935 10.0881 10.0881 10.2663 10.2663 10.4410 10.4410 10.5615 10.5615 10.9040 10.9040 11.2122 11.2122 11.3988 11.3988 12.0385 12.0385 12.3649 12.3649 12.4974 12.4974 12.7413 12.7413 13.2437 13.2437 13.2671 13.2671 13.6404 13.6404 13.6755 13.6755 13.9809 13.9809 14.1883 14.1883 14.8681 14.8681 14.9384 14.9384 15.0785 15.0785 15.1075 15.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1350 ( 13926 PWs) bands (ev): -43.7803 -43.7803 -43.7798 -43.7798 -43.7750 -43.7750 -43.7749 -43.7749 -20.5210 -20.5210 -20.5199 -20.5199 -20.5016 -20.5016 -20.4965 -20.4965 -19.9075 -19.9075 -19.9057 -19.9057 -19.8794 -19.8794 -19.8729 -19.8729 -19.8189 -19.8189 -19.8152 -19.8152 -19.8051 -19.8051 -19.8025 -19.8025 -1.7459 -1.7459 -1.4280 -1.4280 1.5806 1.5806 1.6868 1.6868 2.0515 2.0515 2.1419 2.1419 4.8076 4.8076 4.8829 4.8829 6.8787 6.8787 7.1416 7.1416 7.3525 7.3525 7.8871 7.8871 8.4332 8.4332 9.0792 9.0792 9.4957 9.4957 9.8424 9.8424 10.0665 10.0665 10.2659 10.2659 10.4322 10.4322 10.6284 10.6284 10.9383 10.9383 11.1864 11.1864 11.5632 11.5632 11.8771 11.8771 12.2383 12.2383 12.5417 12.5417 12.8187 12.8187 13.0432 13.0432 13.0910 13.0910 13.5374 13.5374 13.8231 13.8231 14.1991 14.1991 14.2729 14.2729 14.7817 14.7817 14.8757 14.8757 14.9161 14.9161 15.1714 15.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1353-0.0000 ( 13925 PWs) bands (ev): -43.7797 -43.7797 -43.7789 -43.7789 -43.7758 -43.7758 -43.7756 -43.7756 -20.5174 -20.5174 -20.5169 -20.5169 -20.5067 -20.5067 -20.4980 -20.4980 -19.9026 -19.9026 -19.9015 -19.9015 -19.8862 -19.8862 -19.8753 -19.8753 -19.8180 -19.8180 -19.8118 -19.8118 -19.8081 -19.8081 -19.8038 -19.8038 -1.7214 -1.7214 -1.2088 -1.2088 0.8206 0.8206 1.0414 1.0414 2.4319 2.4319 3.0501 3.0501 4.6209 4.6209 5.1334 5.1334 7.0448 7.0448 7.0948 7.0948 7.9120 7.9120 8.0082 8.0082 8.4570 8.4570 8.8233 8.8233 8.9321 8.9321 9.1828 9.1828 9.6374 9.6374 10.4473 10.4473 10.4592 10.4592 10.6464 10.6464 11.1386 11.1386 11.2240 11.2240 11.5174 11.5174 11.7316 11.7316 11.9925 11.9925 12.5303 12.5303 12.9391 12.9391 12.9913 12.9913 13.7328 13.7328 13.8255 13.8255 14.0639 14.0639 14.2023 14.2023 14.3635 14.3635 14.5844 14.5844 14.8830 14.8830 14.8988 14.8988 14.9392 14.9392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1353 0.1350 ( 13915 PWs) bands (ev): -43.7795 -43.7795 -43.7791 -43.7791 -43.7758 -43.7758 -43.7756 -43.7756 -20.5175 -20.5175 -20.5172 -20.5172 -20.5043 -20.5043 -20.5000 -20.5000 -19.9028 -19.9028 -19.9016 -19.9016 -19.8834 -19.8834 -19.8777 -19.8777 -19.8172 -19.8172 -19.8141 -19.8141 -19.8063 -19.8063 -19.8043 -19.8043 -1.6005 -1.6005 -1.3431 -1.3431 0.8087 0.8087 0.9386 0.9386 2.6856 2.6856 2.9916 2.9916 4.8379 4.8379 5.0800 5.0800 6.7954 6.7954 7.0066 7.0066 7.4116 7.4116 7.6405 7.6405 8.7664 8.7664 8.8396 8.8396 9.4321 9.4321 9.6435 9.6435 9.7694 9.7694 10.2757 10.2757 10.5469 10.5469 10.7533 10.7533 10.9994 10.9994 11.1451 11.1451 11.4471 11.4471 11.6277 11.6277 12.2630 12.2630 12.3769 12.3769 12.8576 12.8576 12.9267 12.9267 13.6885 13.6885 13.7627 13.7627 14.0890 14.0890 14.3262 14.3262 14.4564 14.4564 14.5467 14.5467 14.7996 14.7996 14.9538 14.9538 14.9804 14.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2706 0.0000 ( 13920 PWs) bands (ev): -43.7777 -43.7777 -43.7777 -43.7777 -43.7773 -43.7773 -43.7773 -43.7773 -20.5132 -20.5132 -20.5114 -20.5114 -20.5081 -20.5081 -20.5066 -20.5066 -19.8956 -19.8956 -19.8942 -19.8942 -19.8879 -19.8879 -19.8878 -19.8878 -19.8137 -19.8137 -19.8130 -19.8130 -19.8076 -19.8076 -19.8075 -19.8075 -1.3571 -1.3571 -1.3570 -1.3570 0.5245 0.5245 0.5261 0.5261 3.0415 3.0415 3.0441 3.0441 5.0984 5.0984 5.0989 5.0989 7.0303 7.0303 7.0335 7.0335 8.0852 8.0852 8.0917 8.0917 8.1716 8.1716 8.1743 8.1743 9.0083 9.0083 9.0180 9.0180 10.1373 10.1373 10.1439 10.1439 10.4685 10.4685 10.4797 10.4797 11.0256 11.0256 11.0379 11.0379 11.8297 11.8297 11.8411 11.8411 12.4503 12.4503 12.4537 12.4537 12.6173 12.6173 12.6377 12.6377 14.1081 14.1081 14.1114 14.1114 14.1513 14.1513 14.1604 14.1604 14.5373 14.5373 14.5513 14.5513 14.7887 14.7888 14.7898 14.7898 15.2247 15.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2706 0.1350 ( 13930 PWs) bands (ev): -43.7777 -43.7777 -43.7777 -43.7777 -43.7773 -43.7773 -43.7773 -43.7773 -20.5120 -20.5120 -20.5105 -20.5105 -20.5091 -20.5091 -20.5078 -20.5078 -19.8938 -19.8938 -19.8929 -19.8929 -19.8896 -19.8896 -19.8892 -19.8892 -19.8137 -19.8137 -19.8133 -19.8133 -19.8074 -19.8074 -19.8074 -19.8074 -1.3302 -1.3302 -1.3301 -1.3301 0.4260 0.4260 0.4268 0.4268 3.2371 3.2371 3.2384 3.2384 5.0310 5.0310 5.0311 5.0311 6.9269 6.9269 6.9283 6.9283 7.8575 7.8575 7.8593 7.8593 8.0711 8.0711 8.0717 8.0717 9.3640 9.3640 9.3681 9.3681 10.1396 10.1396 10.1421 10.1421 10.7342 10.7342 10.7449 10.7449 11.0178 11.0178 11.0280 11.0280 11.9632 11.9632 11.9775 11.9775 12.1994 12.1994 12.2081 12.2081 12.4545 12.4545 12.4653 12.4653 14.1668 14.1668 14.1702 14.1702 14.3127 14.3127 14.3156 14.3156 14.5770 14.5770 14.5776 14.5776 14.9012 14.9012 14.9021 14.9021 15.0619 15.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 13954 PWs) bands (ev): -43.7770 -43.7770 -43.7764 -43.7764 -43.7718 -43.7718 -43.7716 -43.7716 -20.5282 -20.5282 -20.5267 -20.5267 -20.5123 -20.5123 -20.5055 -20.5055 -19.9072 -19.9072 -19.9043 -19.9043 -19.8850 -19.8850 -19.8791 -19.8791 -19.8463 -19.8463 -19.8392 -19.8392 -19.8260 -19.8260 -19.8210 -19.8210 -1.1284 -1.1284 -0.5438 -0.5438 2.1664 2.1664 2.3542 2.3542 2.3613 2.3613 2.5963 2.5963 3.5989 3.5989 3.9825 3.9825 5.9637 5.9637 6.5886 6.5886 7.6080 7.6080 7.8761 7.8761 8.1578 8.1578 8.2179 8.2179 8.7026 8.7026 9.4358 9.4358 9.4519 9.4519 9.7263 9.7263 9.8367 9.8367 10.1072 10.1072 10.4267 10.4267 10.6695 10.6695 11.3972 11.3972 11.6690 11.6690 11.8745 11.8745 12.3527 12.3527 12.4824 12.4824 12.5034 12.5034 13.5189 13.5189 13.6457 13.6457 14.2842 14.2842 14.3759 14.3759 14.8192 14.8192 14.8756 14.8756 15.0383 15.0383 15.1362 15.1362 15.3643 15.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1350 ( 13948 PWs) bands (ev): -43.7769 -43.7769 -43.7766 -43.7766 -43.7717 -43.7717 -43.7716 -43.7716 -20.5280 -20.5280 -20.5272 -20.5272 -20.5104 -20.5104 -20.5070 -20.5070 -19.9069 -19.9069 -19.9048 -19.9048 -19.8841 -19.8841 -19.8797 -19.8797 -19.8451 -19.8451 -19.8413 -19.8413 -19.8243 -19.8243 -19.8219 -19.8219 -1.0002 -1.0002 -0.7107 -0.7107 2.1270 2.1270 2.2534 2.2534 2.5402 2.5402 2.6166 2.6166 3.6836 3.6836 3.8833 3.8833 6.2212 6.2212 6.5421 6.5421 7.5604 7.5604 7.5955 7.5955 8.1869 8.1869 8.2047 8.2047 8.7653 8.7653 8.9539 8.9539 9.3164 9.3164 9.7008 9.7008 10.2161 10.2161 10.2999 10.2999 10.5814 10.5814 10.8588 10.8588 11.4898 11.4898 11.5699 11.5699 11.8124 11.8124 11.9237 11.9237 12.5424 12.5424 12.7735 12.7735 13.4034 13.4034 13.8454 13.8454 14.2363 14.2363 14.4444 14.4444 14.6707 14.6707 14.9745 14.9745 14.9905 14.9906 15.0298 15.0298 15.2814 15.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1353-0.0000 ( 13939 PWs) bands (ev): -43.7762 -43.7762 -43.7757 -43.7757 -43.7725 -43.7725 -43.7723 -43.7723 -20.5250 -20.5250 -20.5246 -20.5246 -20.5144 -20.5144 -20.5087 -20.5087 -19.9037 -19.9037 -19.9013 -19.9013 -19.8882 -19.8882 -19.8825 -19.8825 -19.8433 -19.8433 -19.8371 -19.8371 -19.8281 -19.8281 -19.8242 -19.8242 -0.9761 -0.9761 -0.5116 -0.5116 1.4316 1.4316 1.6456 1.6456 2.9532 2.9532 3.3175 3.3175 3.7264 3.7264 3.9445 3.9445 6.0817 6.0817 6.9802 6.9802 7.0912 7.0912 7.3371 7.3371 8.2109 8.2109 8.5180 8.5180 9.0500 9.0500 9.2372 9.2372 9.5513 9.5513 9.5923 9.5923 10.0128 10.0128 10.4291 10.4291 10.4583 10.4583 10.5433 10.5433 11.2435 11.2435 11.6316 11.6316 11.7712 11.7712 11.9784 11.9784 12.1215 12.1215 12.2504 12.2504 13.9473 13.9473 13.9659 13.9659 14.3954 14.3954 14.4064 14.4064 14.5628 14.5628 14.7732 14.7732 15.0533 15.0533 15.0882 15.0882 15.2782 15.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1353 0.1350 ( 13936 PWs) bands (ev): -43.7761 -43.7761 -43.7759 -43.7759 -43.7725 -43.7725 -43.7724 -43.7724 -20.5250 -20.5250 -20.5248 -20.5248 -20.5129 -20.5129 -20.5100 -20.5100 -19.9035 -19.9035 -19.9015 -19.9015 -19.8873 -19.8873 -19.8832 -19.8832 -19.8423 -19.8423 -19.8391 -19.8391 -19.8266 -19.8266 -19.8248 -19.8248 -0.8658 -0.8658 -0.6324 -0.6324 1.4281 1.4281 1.5512 1.5512 3.1221 3.1221 3.3032 3.3032 3.7724 3.7724 3.8952 3.8952 6.2978 6.2978 6.7809 6.7809 7.2747 7.2747 7.4427 7.4427 7.8011 7.8011 8.0994 8.0994 9.0922 9.0922 9.2279 9.2279 9.6644 9.6644 9.8637 9.8637 10.0508 10.0508 10.3323 10.3323 10.5527 10.5527 10.8458 10.8458 11.1598 11.1598 11.4045 11.4045 11.7885 11.7885 11.9100 11.9100 12.1217 12.1217 12.2041 12.2041 13.9444 13.9444 14.0825 14.0825 14.1901 14.1901 14.5843 14.5843 14.7886 14.7886 14.9175 14.9175 14.9915 14.9915 15.2211 15.2211 15.3587 15.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2706-0.0000 ( 13910 PWs) bands (ev): -43.7744 -43.7744 -43.7744 -43.7744 -43.7740 -43.7740 -43.7740 -43.7740 -20.5210 -20.5210 -20.5189 -20.5189 -20.5172 -20.5172 -20.5156 -20.5156 -19.8979 -19.8979 -19.8956 -19.8956 -19.8913 -19.8913 -19.8907 -19.8907 -19.8372 -19.8372 -19.8352 -19.8352 -19.8303 -19.8303 -19.8301 -19.8301 -0.6429 -0.6429 -0.6427 -0.6427 1.1633 1.1633 1.1661 1.1661 3.3875 3.3875 3.3916 3.3916 3.9087 3.9087 3.9088 3.9088 6.7610 6.7610 6.7611 6.7611 6.9656 6.9656 6.9668 6.9668 8.1152 8.1152 8.1205 8.1205 9.4422 9.4422 9.4478 9.4478 9.9094 9.9094 9.9204 9.9204 9.9748 9.9748 9.9835 9.9835 10.7170 10.7170 10.7177 10.7177 11.2247 11.2247 11.2312 11.2312 11.4609 11.4609 11.4612 11.4612 12.0376 12.0376 12.0519 12.0519 14.1084 14.1084 14.1104 14.1104 14.4530 14.4530 14.4592 14.4592 14.5619 14.5619 14.5751 14.5751 15.2737 15.2737 15.2829 15.2829 15.4825 15.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2706 0.1350 ( 13930 PWs) bands (ev): -43.7743 -43.7743 -43.7743 -43.7743 -43.7741 -43.7741 -43.7741 -43.7741 -20.5202 -20.5202 -20.5188 -20.5188 -20.5174 -20.5174 -20.5163 -20.5163 -19.8969 -19.8969 -19.8956 -19.8956 -19.8916 -19.8916 -19.8914 -19.8914 -19.8371 -19.8371 -19.8361 -19.8361 -19.8299 -19.8299 -19.8298 -19.8298 -0.6194 -0.6194 -0.6193 -0.6193 1.0790 1.0790 1.0803 1.0803 3.5102 3.5102 3.5119 3.5119 3.9018 3.9018 3.9021 3.9021 6.7102 6.7102 6.7128 6.7128 7.0262 7.0262 7.0292 7.0292 8.0507 8.0507 8.0528 8.0528 9.1959 9.1959 9.1961 9.1961 9.8009 9.8009 9.8021 9.8021 10.4444 10.4444 10.4495 10.4495 10.6955 10.6955 10.6956 10.6956 11.1164 11.1164 11.1252 11.1252 11.4777 11.4777 11.4817 11.4817 11.9187 11.9187 11.9273 11.9273 14.1676 14.1676 14.1681 14.1681 14.6279 14.6279 14.6310 14.6310 14.8844 14.8844 14.8845 14.8845 15.0790 15.0790 15.0818 15.0818 15.3943 15.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 13948 PWs) bands (ev): -43.7741 -43.7741 -43.7739 -43.7739 -43.7691 -43.7691 -43.7690 -43.7690 -20.5345 -20.5345 -20.5340 -20.5340 -20.5189 -20.5189 -20.5166 -20.5166 -19.9113 -19.9113 -19.9099 -19.9099 -19.8934 -19.8934 -19.8923 -19.8923 -19.8587 -19.8587 -19.8558 -19.8558 -19.8323 -19.8323 -19.8299 -19.8299 0.0963 0.0963 0.5942 0.5942 1.7213 1.7213 2.0751 2.0751 2.8505 2.8505 3.0688 3.0688 3.0762 3.0762 3.2616 3.2616 5.7227 5.7227 6.2493 6.2493 6.2890 6.2890 6.6049 6.6049 7.8264 7.8264 8.3177 8.3177 8.9703 8.9703 9.0426 9.0426 9.7826 9.7826 9.8706 9.8706 9.9352 9.9352 10.3002 10.3002 10.7071 10.7071 10.9515 10.9515 10.9672 10.9672 11.0057 11.0057 11.1869 11.1869 11.7333 11.7333 11.8712 11.8712 11.9037 11.9037 13.8117 13.8117 14.0673 14.0673 14.3978 14.3978 14.5288 14.5288 14.9384 14.9384 15.1371 15.1371 15.1999 15.1999 15.2176 15.2176 15.2198 15.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1350 ( 13957 PWs) bands (ev): -43.7741 -43.7741 -43.7740 -43.7740 -43.7691 -43.7691 -43.7690 -43.7690 -20.5344 -20.5344 -20.5341 -20.5341 -20.5183 -20.5183 -20.5172 -20.5172 -19.9110 -19.9110 -19.9102 -19.9102 -19.8933 -19.8933 -19.8923 -19.8923 -19.8581 -19.8581 -19.8567 -19.8567 -19.8315 -19.8315 -19.8303 -19.8303 0.2066 0.2066 0.4536 0.4536 1.8094 1.8094 1.9872 1.9872 2.8579 2.8579 2.9796 2.9796 3.1559 3.1559 3.2248 3.2248 5.8926 5.8926 6.1572 6.1572 6.4532 6.4532 6.6050 6.6050 8.0302 8.0302 8.5566 8.5566 8.7749 8.7749 9.1732 9.1732 9.4038 9.4038 9.5957 9.5957 9.9201 9.9201 10.1580 10.1580 10.2531 10.2531 10.4437 10.4437 11.0137 11.0137 11.0562 11.0562 11.4286 11.4286 11.6037 11.6037 12.3640 12.3640 12.4747 12.4747 13.7693 13.7693 14.0323 14.0323 14.1938 14.1938 14.6618 14.6618 14.8980 14.8981 14.9733 14.9733 15.1574 15.1574 15.2730 15.2730 15.3009 15.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1353-0.0000 ( 13932 PWs) bands (ev): -43.7734 -43.7734 -43.7732 -43.7732 -43.7698 -43.7698 -43.7698 -43.7698 -20.5319 -20.5319 -20.5318 -20.5318 -20.5211 -20.5211 -20.5192 -20.5192 -19.9090 -19.9090 -19.9075 -19.9075 -19.8963 -19.8963 -19.8949 -19.8949 -19.8545 -19.8545 -19.8521 -19.8521 -19.8356 -19.8356 -19.8338 -19.8338 0.2303 0.2303 0.6240 0.6240 1.8164 1.8164 2.0390 2.0390 2.4917 2.4917 2.5969 2.5969 3.2627 3.2627 3.2762 3.2762 6.0661 6.0661 6.1661 6.1661 6.6994 6.6994 6.8597 6.8597 7.9658 7.9658 8.3869 8.3869 8.7463 8.7463 9.3759 9.3759 9.4350 9.4350 9.7717 9.7717 9.9642 9.9642 10.1736 10.1736 10.6069 10.6069 10.6853 10.6853 10.8639 10.8639 11.0501 11.0501 11.1726 11.1726 11.5912 11.5912 11.6220 11.6220 11.6812 11.6812 14.2597 14.2597 14.2907 14.2907 14.5518 14.5518 14.6048 14.6048 14.7711 14.7711 14.9715 14.9715 15.0568 15.0568 15.2806 15.2806 15.2891 15.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1353 0.1350 ( 13948 PWs) bands (ev): -43.7734 -43.7734 -43.7733 -43.7733 -43.7698 -43.7698 -43.7698 -43.7698 -20.5319 -20.5319 -20.5318 -20.5318 -20.5206 -20.5206 -20.5197 -20.5197 -19.9088 -19.9088 -19.9079 -19.9079 -19.8960 -19.8960 -19.8948 -19.8948 -19.8541 -19.8541 -19.8529 -19.8529 -19.8350 -19.8350 -19.8341 -19.8341 0.3247 0.3247 0.5226 0.5226 1.8838 1.8838 1.9969 1.9969 2.4619 2.4619 2.5272 2.5272 3.2606 3.2606 3.2747 3.2747 6.1550 6.1550 6.2822 6.2822 6.8427 6.8427 6.9827 6.9827 8.0808 8.0808 8.4774 8.4774 8.7194 8.7194 8.9639 8.9639 9.2693 9.2693 9.5730 9.5730 9.8961 9.8961 9.9785 9.9785 10.4426 10.4426 10.5349 10.5349 10.8215 10.8215 10.9887 10.9887 11.3308 11.3308 11.4060 11.4060 11.9631 11.9631 12.0273 12.0273 14.0722 14.0722 14.2318 14.2318 14.6486 14.6486 14.7767 14.7767 14.9388 14.9388 15.1085 15.1085 15.2139 15.2139 15.3166 15.3166 15.3510 15.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2706-0.0000 ( 13940 PWs) bands (ev): -43.7716 -43.7716 -43.7716 -43.7716 -43.7715 -43.7715 -43.7715 -43.7715 -20.5272 -20.5272 -20.5261 -20.5261 -20.5255 -20.5255 -20.5251 -20.5251 -19.9043 -19.9043 -19.9021 -19.9021 -19.9017 -19.9017 -19.9003 -19.9003 -19.8461 -19.8461 -19.8441 -19.8441 -19.8431 -19.8431 -19.8422 -19.8422 0.5171 0.5171 0.5173 0.5173 1.9302 1.9302 1.9351 1.9351 2.3229 2.3229 2.3263 2.3263 3.2000 3.2000 3.2010 3.2010 6.3359 6.3359 6.3359 6.3359 7.0656 7.0656 7.0686 7.0686 8.1453 8.1453 8.1464 8.1464 9.1727 9.1727 9.1754 9.1754 9.4119 9.4119 9.4218 9.4218 10.0618 10.0618 10.0688 10.0688 10.4578 10.4578 10.4672 10.4672 10.9226 10.9226 10.9334 10.9334 11.2833 11.2833 11.2890 11.2890 11.4018 11.4018 11.4130 11.4130 14.3436 14.3436 14.3487 14.3487 14.4413 14.4413 14.4479 14.4479 14.9821 14.9821 14.9919 14.9919 15.4509 15.4509 15.4536 15.4536 15.5871 15.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2706 0.1350 ( 13932 PWs) bands (ev): -43.7716 -43.7716 -43.7716 -43.7716 -43.7715 -43.7715 -43.7715 -43.7715 -20.5269 -20.5269 -20.5263 -20.5263 -20.5255 -20.5255 -20.5253 -20.5253 -19.9045 -19.9045 -19.9036 -19.9036 -19.9006 -19.9006 -19.8997 -19.8997 -19.8464 -19.8464 -19.8455 -19.8455 -19.8421 -19.8421 -19.8415 -19.8415 0.5365 0.5365 0.5365 0.5365 1.9179 1.9179 1.9204 1.9204 2.2849 2.2849 2.2867 2.2867 3.1787 3.1787 3.1792 3.1792 6.5576 6.5576 6.5583 6.5583 7.2334 7.2334 7.2341 7.2341 7.9838 7.9838 7.9847 7.9847 9.0323 9.0323 9.0323 9.0323 9.4026 9.4026 9.4086 9.4086 9.8118 9.8118 9.8126 9.8126 10.4144 10.4144 10.4209 10.4209 10.7499 10.7499 10.7576 10.7576 11.3868 11.3868 11.3888 11.3888 11.5382 11.5382 11.5411 11.5411 14.4333 14.4333 14.4349 14.4349 14.6172 14.6172 14.6218 14.6218 15.1898 15.1898 15.1912 15.1912 15.3318 15.3318 15.3329 15.3329 15.4876 15.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3452 ev ! total energy = -574.56093272 Ry Harris-Foulkes estimate = -574.56093272 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.28741939 Ry hartree contribution = 118.37431360 Ry xc contribution = -93.36810548 Ry ewald contribution = -445.27970664 Ry smearing contrib. (-TS) = -0.00001481 Ry convergence has been achieved in 10 iterations Writing output data file TiP2.save init_run : 3.85s CPU 3.98s WALL ( 1 calls) electrons : 198.22s CPU 199.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.66s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 177.27s CPU 178.52s WALL ( 11 calls) sum_band : 19.31s CPU 19.47s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.53s CPU 1.58s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.86s WALL ( 552 calls) cegterg : 164.78s CPU 165.90s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.54s CPU 2.53s WALL ( 264 calls) addusdens : 0.49s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 96.07s CPU 96.79s WALL ( 1548 calls) s_psi : 12.28s CPU 12.20s WALL ( 1548 calls) g_psi : 0.28s CPU 0.30s WALL ( 1260 calls) cdiaghg : 32.42s CPU 32.78s WALL ( 1500 calls) cegterg:over : 9.25s CPU 9.26s WALL ( 1260 calls) cegterg:upda : 8.87s CPU 8.90s WALL ( 1260 calls) cegterg:last : 3.34s CPU 3.34s WALL ( 302 calls) cdiaghg:chol : 1.98s CPU 2.00s WALL ( 1500 calls) cdiaghg:inve : 1.54s CPU 1.51s WALL ( 1500 calls) cdiaghg:para : 2.67s CPU 2.72s WALL ( 3000 calls) Called by h_psi: h_psi:vloc : 68.47s CPU 69.20s WALL ( 1548 calls) h_psi:vnl : 27.14s CPU 27.13s WALL ( 1548 calls) add_vuspsi : 14.14s CPU 14.07s WALL ( 1548 calls) General routines calbec : 17.10s CPU 17.18s WALL ( 1812 calls) fft : 0.07s CPU 0.09s WALL ( 211 calls) fftw : 74.97s CPU 75.73s WALL ( 415004 calls) Parallel routines fft_scatter : 25.34s CPU 25.68s WALL ( 415215 calls) PWSCF : 3m28.01s CPU 3m32.44s WALL This run was terminated on: 21: 7:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=