Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:13:24 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 19 5 1411 905 137 Max 26 20 6 1426 936 144 Sum 1865 1405 399 102251 66339 10083 bravais-lattice index = 14 lattice parameter (alat) = 6.7520 a.u. unit-cell volume = 1388.5167 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 267.0000 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)= 6.751991 celldm(2)= 1.928352 celldm(3)= 2.339211 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 1.928352 0.000000 ) a(3) = ( 0.000000 0.000000 2.339211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.518578 -0.000000 ) b(3) = ( 0.000000 0.000000 0.427495 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 Zr 4.00 91.22400 Zr( 1.00) Nb 13.00 92.90640 Nb( 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 ) ( 0.9641758 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1696054 ) 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 ) ( -0.9641758 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1696054 ) 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 ) ( -0.9641758 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1696054 ) 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 ) ( 0.9641758 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1696054 ) 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 0.1424982), wk = 0.0238095 k( 3) = ( 0.0000000 0.1296444 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1296444 0.1424982), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2592888 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2592888 0.1424982), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1424982), wk = 0.0476190 k( 9) = ( 0.1428571 0.1296444 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1296444 0.1424982), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2592888 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2592888 0.1424982), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1424982), wk = 0.0476190 k( 15) = ( 0.2857143 0.1296444 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1296444 0.1424982), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2592888 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2592888 0.1424982), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1424982), wk = 0.0476190 k( 21) = ( 0.4285714 0.1296444 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1296444 0.1424982), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2592888 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2592888 0.1424982), 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: 102251 G-vectors FFT dimensions: ( 36, 72, 90) Smooth grid: 66339 G-vectors FFT dimensions: ( 32, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 232, 106) NL pseudopotentials 0.59 Mb ( 116, 336) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1422) G-vector shells 0.01 Mb ( 724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 232, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.09 Mb ( 336, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.98541, renormalised to 88.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 27.7 secs total energy = -568.35178290 Ry Harris-Foulkes estimate = -568.63552920 Ry estimated scf accuracy < 0.41127570 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 6.4 total cpu time spent up to now is 50.9 secs total energy = -568.04614734 Ry Harris-Foulkes estimate = -568.97028147 Ry estimated scf accuracy < 3.21356139 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 6.2 total cpu time spent up to now is 69.4 secs total energy = -568.52954084 Ry Harris-Foulkes estimate = -568.55919781 Ry estimated scf accuracy < 0.10357592 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 79.5 secs total energy = -568.54159589 Ry Harris-Foulkes estimate = -568.54480786 Ry estimated scf accuracy < 0.00809853 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 7.5 total cpu time spent up to now is 100.2 secs total energy = -568.54463620 Ry Harris-Foulkes estimate = -568.54482304 Ry estimated scf accuracy < 0.00070438 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 2.4 total cpu time spent up to now is 109.8 secs total energy = -568.54469240 Ry Harris-Foulkes estimate = -568.54473608 Ry estimated scf accuracy < 0.00016257 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 4.0 total cpu time spent up to now is 121.4 secs total energy = -568.54472602 Ry Harris-Foulkes estimate = -568.54472793 Ry estimated scf accuracy < 0.00000400 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 5.5 total cpu time spent up to now is 138.1 secs total energy = -568.54472870 Ry Harris-Foulkes estimate = -568.54472992 Ry estimated scf accuracy < 0.00000444 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.54E-09, avg # of iterations = 3.1 total cpu time spent up to now is 147.6 secs total energy = -568.54472901 Ry Harris-Foulkes estimate = -568.54472910 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 4.8 total cpu time spent up to now is 160.9 secs total energy = -568.54472916 Ry Harris-Foulkes estimate = -568.54472918 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 2.2 total cpu time spent up to now is 169.4 secs total energy = -568.54472916 Ry Harris-Foulkes estimate = -568.54472917 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.5 total cpu time spent up to now is 182.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8309 PWs) bands (ev): -41.0973 -41.0973 -41.0969 -41.0969 -40.9704 -40.9704 -40.9699 -40.9699 -18.7602 -18.7602 -18.7599 -18.7599 -18.5458 -18.5458 -18.5377 -18.5377 -16.7606 -16.7606 -16.7571 -16.7571 -16.6153 -16.6153 -16.6097 -16.6097 -16.5587 -16.5587 -16.5472 -16.5472 -16.2521 -16.2521 -16.2499 -16.2499 1.3030 1.3030 2.1730 2.1730 2.3915 2.3915 2.4821 2.4821 7.7008 7.7008 7.9412 7.9412 8.0861 8.0861 8.1037 8.1037 9.0821 9.0821 9.2076 9.2076 9.3443 9.3443 9.9629 9.9629 10.0976 10.0976 10.2394 10.2394 10.4177 10.4177 10.5513 10.5513 11.2933 11.2933 11.5283 11.5283 11.7677 11.7677 11.8335 11.8335 11.9690 11.9690 12.1768 12.1768 12.3215 12.3215 12.7617 12.7617 12.8357 12.8357 12.9668 12.9668 13.3000 13.3000 13.5020 13.5020 14.1863 14.1863 14.1936 14.1936 14.2341 14.2341 14.3025 14.3025 14.3085 14.3085 14.3675 14.3675 14.5220 14.5220 15.0836 15.0836 15.1525 15.1525 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 0.1425 ( 8302 PWs) bands (ev): -41.0973 -41.0973 -41.0969 -41.0969 -40.9701 -40.9701 -40.9700 -40.9700 -18.7601 -18.7601 -18.7600 -18.7600 -18.5437 -18.5437 -18.5398 -18.5398 -16.7597 -16.7597 -16.7580 -16.7580 -16.6139 -16.6139 -16.6111 -16.6111 -16.5557 -16.5557 -16.5500 -16.5500 -16.2516 -16.2516 -16.2505 -16.2505 1.4781 1.4781 1.8892 1.8892 2.4409 2.4409 2.5087 2.5087 7.7684 7.7684 7.9304 7.9304 8.1958 8.1958 8.3015 8.3015 8.7519 8.7519 8.9176 8.9176 9.6872 9.6872 9.9069 9.9069 10.0797 10.0797 10.1589 10.1589 10.4904 10.4904 10.8397 10.8397 11.2118 11.2118 11.2739 11.2739 11.5160 11.5160 11.7589 11.7589 12.1006 12.1006 12.1961 12.1961 12.4419 12.4419 12.6253 12.6253 12.6931 12.6931 12.9226 12.9226 13.3520 13.3520 13.7004 13.7004 13.7270 13.7270 13.9067 13.9067 14.0942 14.0942 14.6906 14.6906 14.8761 14.8761 15.0247 15.0247 15.1736 15.1736 15.2381 15.2381 15.3631 15.3631 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 0.9896 0.9896 0.9312 0.9312 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 0.1296-0.0000 ( 8307 PWs) bands (ev): -41.0973 -41.0973 -41.0968 -41.0968 -40.9704 -40.9704 -40.9700 -40.9700 -18.7602 -18.7602 -18.7600 -18.7600 -18.5445 -18.5445 -18.5389 -18.5389 -16.7600 -16.7600 -16.7576 -16.7576 -16.6146 -16.6146 -16.6107 -16.6107 -16.5568 -16.5568 -16.5487 -16.5487 -16.2520 -16.2520 -16.2505 -16.2505 1.4472 1.4472 2.2060 2.2060 2.2289 2.2289 2.4574 2.4574 7.6548 7.6548 7.7790 7.7790 7.8051 7.8051 8.6023 8.6023 8.7833 8.7833 9.1634 9.1634 9.4224 9.4224 9.9543 9.9543 10.0790 10.0790 10.1744 10.1744 10.5027 10.5027 11.0189 11.0189 11.3596 11.3596 11.3849 11.3849 11.6498 11.6498 11.8512 11.8512 12.1539 12.1539 12.1582 12.1582 12.2026 12.2026 12.2959 12.2959 13.0991 13.0991 13.2644 13.2644 13.3100 13.3100 13.7272 13.7272 13.8435 13.8435 14.0168 14.0168 14.0558 14.0558 14.4349 14.4349 14.4490 14.4490 14.7681 14.7681 14.9199 14.9199 15.2289 15.2289 15.3627 15.3628 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 0.9301 0.9301 0.0026 0.0026 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 0.1296 0.1425 ( 8315 PWs) bands (ev): -41.0971 -41.0971 -41.0969 -41.0969 -40.9703 -40.9703 -40.9702 -40.9702 -18.7601 -18.7601 -18.7600 -18.7600 -18.5432 -18.5432 -18.5403 -18.5403 -16.7594 -16.7594 -16.7582 -16.7582 -16.6136 -16.6136 -16.6116 -16.6116 -16.5549 -16.5549 -16.5508 -16.5508 -16.2517 -16.2517 -16.2509 -16.2509 1.6076 1.6076 1.9748 1.9748 2.2967 2.2967 2.4274 2.4274 7.6887 7.6887 7.8281 7.8281 8.0084 8.0084 8.2674 8.2674 8.8069 8.8069 9.0495 9.0495 9.6697 9.6697 9.9665 9.9665 10.1305 10.1305 10.1620 10.1620 10.5580 10.5580 11.1026 11.1026 11.1129 11.1129 11.2777 11.2777 11.5795 11.5795 11.7154 11.7154 12.1294 12.1294 12.1795 12.1795 12.2632 12.2632 12.4535 12.4535 12.8224 12.8224 12.8411 12.8411 13.6033 13.6033 13.9517 13.9517 14.0106 14.0106 14.0800 14.0800 14.3455 14.3455 14.5649 14.5649 14.7105 14.7105 14.8794 14.8794 14.9237 14.9237 15.0485 15.0485 15.2519 15.2519 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 = 0.0000-0.2593 0.0000 ( 8322 PWs) bands (ev): -41.0970 -41.0970 -41.0970 -41.0970 -40.9703 -40.9703 -40.9703 -40.9703 -18.7601 -18.7601 -18.7601 -18.7601 -18.5417 -18.5417 -18.5417 -18.5417 -16.7588 -16.7588 -16.7588 -16.7588 -16.6128 -16.6128 -16.6128 -16.6128 -16.5525 -16.5525 -16.5525 -16.5525 -16.2516 -16.2516 -16.2516 -16.2516 1.8120 1.8120 1.8120 1.8120 2.3526 2.3526 2.3526 2.3526 7.5636 7.5636 7.5636 7.5636 8.1735 8.1735 8.1735 8.1735 8.9732 8.9732 8.9732 8.9732 9.8278 9.8278 9.8278 9.8278 10.0220 10.0220 10.0220 10.0220 11.0441 11.0441 11.0441 11.0441 11.2329 11.2329 11.2329 11.2329 11.6622 11.6622 11.6622 11.6622 12.0766 12.0766 12.0766 12.0766 12.6176 12.6176 12.6176 12.6176 12.9427 12.9427 12.9427 12.9427 13.4274 13.4274 13.4274 13.4274 14.1851 14.1851 14.1851 14.1851 14.4266 14.4266 14.4266 14.4266 14.6695 14.6695 14.6695 14.6695 14.9743 14.9743 14.9743 14.9743 15.2629 15.2629 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 = 0.0000-0.2593 0.1425 ( 8288 PWs) bands (ev): -41.0969 -41.0969 -41.0969 -41.0969 -40.9701 -40.9701 -40.9701 -40.9701 -18.7600 -18.7600 -18.7600 -18.7600 -18.5417 -18.5417 -18.5417 -18.5417 -16.7587 -16.7587 -16.7587 -16.7587 -16.6126 -16.6126 -16.6126 -16.6126 -16.5528 -16.5528 -16.5528 -16.5528 -16.2515 -16.2515 -16.2515 -16.2515 1.9245 1.9245 1.9245 1.9245 2.2233 2.2233 2.2233 2.2233 7.6947 7.6947 7.6947 7.6947 7.9972 7.9972 7.9972 7.9972 9.0183 9.0183 9.0183 9.0183 9.8830 9.8830 9.8830 9.8830 10.1058 10.1058 10.1058 10.1058 10.7870 10.7870 10.7870 10.7870 11.3749 11.3749 11.3749 11.3749 11.7183 11.7183 11.7183 11.7183 12.2959 12.2959 12.2959 12.2959 12.3421 12.3421 12.3421 12.3421 12.5754 12.5754 12.5754 12.5754 13.5903 13.5903 13.5903 13.5903 14.3894 14.3894 14.3894 14.3894 14.5758 14.5758 14.5758 14.5758 14.8156 14.8156 14.8156 14.8156 15.1820 15.1820 15.1820 15.1820 15.2485 15.2485 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 ( 8303 PWs) bands (ev): -41.0898 -41.0898 -41.0893 -41.0893 -40.9751 -40.9751 -40.9749 -40.9749 -18.7573 -18.7573 -18.7568 -18.7568 -18.5633 -18.5633 -18.5565 -18.5565 -16.7758 -16.7758 -16.7714 -16.7714 -16.6354 -16.6354 -16.6308 -16.6308 -16.5313 -16.5313 -16.5231 -16.5231 -16.2659 -16.2659 -16.2639 -16.2639 1.4960 1.4960 2.2869 2.2869 2.4293 2.4293 2.5177 2.5177 7.8661 7.8661 8.1647 8.1647 8.2609 8.2609 8.3055 8.3055 9.1136 9.1136 9.1912 9.1912 9.3288 9.3288 9.5878 9.5878 9.7691 9.7691 10.0042 10.0042 10.0551 10.0551 10.1462 10.1462 11.4012 11.4012 11.7200 11.7200 11.7708 11.7708 11.7734 11.7734 11.9804 11.9804 12.0476 12.0476 12.0751 12.0751 12.5137 12.5137 12.5937 12.5937 12.7536 12.7536 13.3163 13.3163 13.7791 13.7791 13.8653 13.8653 13.9640 13.9640 14.0368 14.0368 14.7266 14.7266 14.7409 14.7409 14.8904 14.8904 14.9978 14.9978 15.2102 15.2102 15.2590 15.2591 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 0.2273 0.2273 0.0005 0.0005 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 0.1425 ( 8311 PWs) bands (ev): -41.0896 -41.0896 -41.0894 -41.0894 -40.9751 -40.9751 -40.9751 -40.9751 -18.7572 -18.7572 -18.7569 -18.7569 -18.5616 -18.5616 -18.5581 -18.5581 -16.7748 -16.7748 -16.7725 -16.7725 -16.6343 -16.6343 -16.6319 -16.6319 -16.5298 -16.5298 -16.5246 -16.5246 -16.2664 -16.2664 -16.2635 -16.2635 1.6549 1.6549 2.0263 2.0263 2.4774 2.4774 2.5449 2.5449 8.0158 8.0158 8.1735 8.1735 8.2535 8.2535 8.4854 8.4854 8.7919 8.7919 8.9554 8.9554 9.5512 9.5512 9.6507 9.6507 9.8103 9.8103 9.8729 9.8729 10.1520 10.1520 10.2211 10.2211 11.3075 11.3075 11.4266 11.4266 11.6500 11.6500 11.7649 11.7649 11.8488 11.8488 12.1465 12.1465 12.1730 12.1730 12.3015 12.3015 12.5462 12.5462 12.8138 12.8138 13.5403 13.5403 13.7197 13.7197 14.0979 14.0979 14.2765 14.2765 14.3138 14.3138 14.5676 14.5676 14.7821 14.7821 15.0763 15.0763 15.1504 15.1504 15.1991 15.1991 15.5934 15.5934 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 0.9585 0.9585 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 0.1296-0.0000 ( 8315 PWs) bands (ev): -41.0896 -41.0896 -41.0893 -41.0893 -40.9753 -40.9753 -40.9750 -40.9750 -18.7576 -18.7576 -18.7565 -18.7565 -18.5623 -18.5623 -18.5574 -18.5574 -16.7761 -16.7761 -16.7711 -16.7711 -16.6349 -16.6349 -16.6315 -16.6315 -16.5306 -16.5306 -16.5234 -16.5234 -16.2660 -16.2660 -16.2642 -16.2642 1.6228 1.6228 2.2751 2.2751 2.3301 2.3301 2.5017 2.5017 7.8534 7.8534 7.9305 7.9305 8.0054 8.0054 8.7164 8.7164 8.7619 8.7619 9.2566 9.2566 9.4609 9.4609 9.6746 9.6746 9.7400 9.7400 10.0095 10.0095 10.1033 10.1033 10.2949 10.2949 11.4055 11.4055 11.4670 11.4670 11.8743 11.8743 11.8860 11.8860 11.9382 11.9382 12.0342 12.0342 12.3238 12.3238 12.3597 12.3597 12.7673 12.7673 12.9340 12.9340 13.2918 13.2918 13.3366 13.3366 13.6108 13.6108 13.8376 13.8376 14.5175 14.5175 14.6297 14.6297 14.7830 14.7830 14.9697 14.9697 15.2209 15.2209 15.4503 15.4503 15.4749 15.4749 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 0.0040 0.0040 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 0.1296 0.1425 ( 8292 PWs) bands (ev): -41.0894 -41.0894 -41.0892 -41.0892 -40.9751 -40.9751 -40.9751 -40.9751 -18.7574 -18.7574 -18.7568 -18.7568 -18.5611 -18.5611 -18.5586 -18.5586 -16.7749 -16.7749 -16.7723 -16.7723 -16.6341 -16.6341 -16.6323 -16.6323 -16.5292 -16.5292 -16.5249 -16.5249 -16.2662 -16.2662 -16.2640 -16.2640 1.7677 1.7677 2.0971 2.0971 2.3602 2.3602 2.4784 2.4784 7.8934 7.8934 8.0086 8.0086 8.2092 8.2092 8.3599 8.3599 8.8954 8.8954 9.0567 9.0567 9.5455 9.5455 9.7030 9.7030 9.7940 9.7940 10.0252 10.0252 10.1639 10.1639 10.2286 10.2286 11.3093 11.3093 11.4400 11.4400 11.6919 11.6919 11.8232 11.8232 11.9391 11.9391 12.1187 12.1187 12.1478 12.1478 12.2863 12.2863 12.6343 12.6343 12.8287 12.8287 13.6270 13.6270 13.8677 13.8677 13.9157 13.9157 14.1075 14.1075 14.2741 14.2741 14.5290 14.5290 14.8546 14.8546 15.0307 15.0307 15.1766 15.1766 15.2845 15.2845 15.5117 15.5117 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 0.0004 0.0004 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 = 0.1429-0.2593 0.0000 ( 8302 PWs) bands (ev): -41.0893 -41.0893 -41.0893 -41.0893 -40.9752 -40.9752 -40.9752 -40.9752 -18.7578 -18.7578 -18.7564 -18.7564 -18.5598 -18.5598 -18.5598 -18.5598 -16.7764 -16.7764 -16.7708 -16.7708 -16.6339 -16.6339 -16.6327 -16.6327 -16.5299 -16.5299 -16.5238 -16.5238 -16.2661 -16.2661 -16.2645 -16.2645 1.9391 1.9391 1.9407 1.9407 2.4178 2.4178 2.4316 2.4316 7.7800 7.7800 7.7808 7.7808 8.2044 8.2044 8.2094 8.2094 9.0735 9.0735 9.0817 9.0817 9.6630 9.6630 9.6658 9.6658 9.9285 9.9285 9.9292 9.9292 10.2625 10.2625 10.2765 10.2765 11.3523 11.3523 11.3690 11.3690 11.8266 11.8266 11.8512 11.8512 12.0403 12.0403 12.0413 12.0413 12.4199 12.4199 12.4220 12.4220 12.9244 12.9244 12.9398 12.9398 13.1110 13.1110 13.1219 13.1219 14.0128 14.0128 14.0136 14.0136 14.2775 14.2775 14.2930 14.2930 15.0897 15.0897 15.1049 15.1049 15.2940 15.2940 15.3088 15.3088 15.5723 15.5723 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 = 0.1429-0.2593 0.1425 ( 8292 PWs) bands (ev): -41.0892 -41.0892 -41.0892 -41.0892 -40.9752 -40.9752 -40.9752 -40.9752 -18.7575 -18.7575 -18.7567 -18.7567 -18.5598 -18.5598 -18.5598 -18.5598 -16.7749 -16.7749 -16.7722 -16.7722 -16.6336 -16.6336 -16.6330 -16.6330 -16.5285 -16.5285 -16.5255 -16.5255 -16.2656 -16.2656 -16.2649 -16.2649 2.0383 2.0383 2.0418 2.0418 2.3066 2.3066 2.3161 2.3161 7.8970 7.8970 7.8986 7.8986 8.1128 8.1128 8.1162 8.1162 9.0763 9.0763 9.0843 9.0843 9.6467 9.6467 9.6484 9.6484 9.9573 9.9573 9.9596 9.9596 10.1959 10.1959 10.2060 10.2060 11.4409 11.4409 11.4520 11.4520 11.7022 11.7022 11.7106 11.7106 12.1181 12.1181 12.1187 12.1187 12.3290 12.3290 12.3321 12.3321 12.5979 12.5979 12.6009 12.6009 13.6862 13.6862 13.7213 13.7213 13.9156 13.9156 13.9379 13.9379 14.5839 14.5839 14.5870 14.5870 14.9978 14.9978 15.0020 15.0020 15.3029 15.3029 15.3145 15.3145 15.4296 15.4331 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 0.9963 0.9963 0.9534 0.9534 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 ( 8279 PWs) bands (ev): -41.0688 -41.0688 -41.0687 -41.0687 -40.9896 -40.9896 -40.9895 -40.9895 -18.7457 -18.7457 -18.7438 -18.7438 -18.6097 -18.6097 -18.6055 -18.6055 -16.7941 -16.7941 -16.7889 -16.7889 -16.6816 -16.6816 -16.6797 -16.6797 -16.4776 -16.4776 -16.4738 -16.4738 -16.3025 -16.3025 -16.3007 -16.3007 1.9940 1.9940 2.5127 2.5127 2.5546 2.5546 2.5885 2.5885 8.0192 8.0192 8.3206 8.3206 8.6002 8.6002 8.6550 8.6550 8.8296 8.8296 8.8518 8.8518 9.0979 9.0979 9.3294 9.3294 9.4509 9.4509 9.6318 9.6318 9.7225 9.7225 9.8122 9.8122 11.4968 11.4968 11.6635 11.6635 11.7224 11.7224 11.9295 11.9295 11.9825 11.9825 12.0978 12.0978 12.1807 12.1807 12.3193 12.3193 12.4720 12.4720 12.5656 12.5656 12.9462 12.9462 13.2359 13.2359 13.6280 13.6280 13.7240 13.7240 14.2739 14.2739 14.6026 14.6026 15.0055 15.0055 15.5195 15.5195 15.7529 15.7531 15.7673 15.7675 15.8314 15.8314 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 0.9999 0.9999 0.9440 0.9440 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 0.1425 ( 8299 PWs) bands (ev): -41.0688 -41.0688 -41.0688 -41.0688 -40.9897 -40.9897 -40.9896 -40.9896 -18.7452 -18.7452 -18.7443 -18.7443 -18.6087 -18.6087 -18.6064 -18.6064 -16.7931 -16.7931 -16.7899 -16.7899 -16.6822 -16.6822 -16.6792 -16.6792 -16.4772 -16.4772 -16.4742 -16.4742 -16.3030 -16.3030 -16.3002 -16.3002 2.1045 2.1045 2.3565 2.3565 2.5578 2.5578 2.6225 2.6225 8.1257 8.1257 8.2736 8.2736 8.6974 8.6974 8.7133 8.7133 8.8178 8.8178 8.9412 8.9412 8.9531 8.9531 9.1945 9.1945 9.5044 9.5044 9.5171 9.5171 9.6099 9.6099 9.8112 9.8112 11.5167 11.5167 11.5979 11.5979 11.7682 11.7682 11.7938 11.7938 12.0470 12.0470 12.0675 12.0675 12.1852 12.1852 12.2128 12.2128 12.4487 12.4487 12.5309 12.5309 13.3812 13.3812 13.4687 13.4687 13.8826 13.8826 13.9403 13.9403 14.4915 14.4915 14.5195 14.5195 14.7879 14.7879 15.1890 15.1890 15.2804 15.2804 15.4770 15.4770 15.5231 15.5231 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 0.0001 0.0001 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 0.1296-0.0000 ( 8282 PWs) bands (ev): -41.0687 -41.0687 -41.0686 -41.0686 -40.9897 -40.9897 -40.9896 -40.9896 -18.7458 -18.7458 -18.7437 -18.7437 -18.6090 -18.6090 -18.6060 -18.6060 -16.7941 -16.7941 -16.7890 -16.7890 -16.6819 -16.6819 -16.6796 -16.6796 -16.4782 -16.4782 -16.4729 -16.4729 -16.3028 -16.3028 -16.3006 -16.3006 2.0706 2.0706 2.4345 2.4345 2.5627 2.5627 2.5950 2.5950 8.0451 8.0451 8.0541 8.0541 8.2007 8.2007 8.7534 8.7534 8.8784 8.8784 9.0980 9.0980 9.2391 9.2391 9.4101 9.4101 9.5917 9.5917 9.6190 9.6190 9.7032 9.7032 9.8314 9.8314 11.5349 11.5349 11.5771 11.5771 11.5935 11.5935 11.8106 11.8106 12.0248 12.0248 12.0530 12.0530 12.2873 12.2873 12.2898 12.2898 12.4352 12.4352 12.6119 12.6119 12.6396 12.6396 12.9328 12.9328 13.9594 13.9594 14.3818 14.3818 14.4749 14.4749 14.6030 14.6030 15.0529 15.0529 15.3646 15.3646 15.4015 15.4015 15.6331 15.6331 15.8677 15.8677 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 0.1296 0.1425 ( 8293 PWs) bands (ev): -41.0688 -41.0688 -41.0687 -41.0687 -40.9898 -40.9898 -40.9896 -40.9896 -18.7453 -18.7453 -18.7443 -18.7443 -18.6084 -18.6084 -18.6067 -18.6067 -16.7929 -16.7929 -16.7901 -16.7901 -16.6819 -16.6819 -16.6796 -16.6796 -16.4771 -16.4771 -16.4740 -16.4740 -16.3028 -16.3028 -16.3006 -16.3006 2.1700 2.1700 2.3859 2.3859 2.5072 2.5072 2.5911 2.5911 8.1040 8.1040 8.2023 8.2023 8.2810 8.2810 8.6545 8.6545 8.8314 8.8314 9.0464 9.0464 9.1190 9.1190 9.3714 9.3714 9.4303 9.4303 9.6070 9.6070 9.7235 9.7235 9.8273 9.8273 11.4908 11.4908 11.6378 11.6378 11.6607 11.6607 11.7968 11.7968 12.0211 12.0211 12.1041 12.1041 12.1134 12.1134 12.2728 12.2728 12.4095 12.4095 12.4716 12.4716 13.2144 13.2144 13.2677 13.2677 13.9851 13.9851 14.1236 14.1236 14.6425 14.6425 14.7468 14.7468 14.8606 14.8606 15.1039 15.1039 15.5280 15.5280 15.6475 15.6475 15.8877 15.8877 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 = 0.2857-0.2593-0.0000 ( 8282 PWs) bands (ev): -41.0686 -41.0686 -41.0686 -41.0686 -40.9896 -40.9896 -40.9896 -40.9896 -18.7458 -18.7458 -18.7437 -18.7437 -18.6077 -18.6077 -18.6074 -18.6074 -16.7940 -16.7940 -16.7891 -16.7891 -16.6821 -16.6821 -16.6795 -16.6795 -16.4785 -16.4785 -16.4722 -16.4722 -16.3031 -16.3031 -16.3004 -16.3004 2.2533 2.2533 2.2540 2.2540 2.5733 2.5733 2.5950 2.5950 7.8703 7.8703 7.8709 7.8709 8.4583 8.4583 8.4713 8.4713 9.0781 9.0781 9.1067 9.1067 9.2468 9.2468 9.2559 9.2559 9.6999 9.6999 9.7490 9.7490 9.8875 9.8875 9.8882 9.8882 11.5056 11.5056 11.5210 11.5210 11.5674 11.5674 11.5966 11.5966 12.0378 12.0378 12.0383 12.0383 12.2031 12.2031 12.2140 12.2140 12.4071 12.4071 12.4111 12.4111 12.8706 12.8706 12.8848 12.8848 14.3902 14.3902 14.3917 14.3917 14.8457 14.8457 14.8814 14.8814 15.0238 15.0238 15.0390 15.0390 15.4941 15.4941 15.5314 15.5314 16.0018 16.0019 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 = 0.2857-0.2593 0.1425 ( 8284 PWs) bands (ev): -41.0686 -41.0686 -41.0686 -41.0686 -40.9897 -40.9897 -40.9897 -40.9897 -18.7453 -18.7453 -18.7442 -18.7442 -18.6076 -18.6076 -18.6074 -18.6074 -16.7928 -16.7928 -16.7903 -16.7903 -16.6815 -16.6815 -16.6802 -16.6802 -16.4770 -16.4770 -16.4738 -16.4738 -16.3024 -16.3024 -16.3011 -16.3011 2.3193 2.3193 2.3223 2.3223 2.5056 2.5056 2.5197 2.5197 8.0162 8.0162 8.0179 8.0179 8.4290 8.4290 8.4458 8.4458 8.8933 8.8933 8.9093 8.9093 9.2715 9.2715 9.2826 9.2826 9.6531 9.6531 9.6671 9.6671 9.8392 9.8392 9.8392 9.8392 11.5364 11.5364 11.5418 11.5418 11.6228 11.6228 11.6399 11.6399 12.0418 12.0418 12.0448 12.0448 12.2710 12.2710 12.2828 12.2828 12.3833 12.3833 12.3848 12.3848 13.0828 13.0828 13.0887 13.0887 14.3602 14.3602 14.3730 14.3730 14.7851 14.7851 14.7868 14.7868 15.0504 15.0504 15.0582 15.0582 15.5505 15.5505 15.5648 15.5648 15.9812 15.9823 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 ( 8274 PWs) bands (ev): -41.0410 -41.0410 -41.0407 -41.0407 -41.0128 -41.0128 -41.0123 -41.0123 -18.7169 -18.7169 -18.7142 -18.7142 -18.6678 -18.6678 -18.6652 -18.6652 -16.7834 -16.7834 -16.7786 -16.7786 -16.7400 -16.7400 -16.7364 -16.7364 -16.4157 -16.4157 -16.4141 -16.4141 -16.3541 -16.3541 -16.3536 -16.3536 2.5356 2.5356 2.5907 2.5907 2.6186 2.6186 2.7444 2.7444 7.6975 7.6975 7.8739 7.8739 8.0852 8.0852 8.2849 8.2849 8.9604 8.9604 9.1152 9.1152 9.3596 9.3596 9.4796 9.4796 9.5016 9.5016 9.5984 9.5984 9.7121 9.7121 9.7739 9.7739 11.5253 11.5253 11.6764 11.6764 11.6961 11.6961 11.8223 11.8223 12.0069 12.0069 12.1425 12.1425 12.1879 12.1879 12.3405 12.3405 12.3907 12.3907 12.5169 12.5169 12.7760 12.7760 12.9233 12.9233 13.9851 13.9851 14.2672 14.2672 14.4755 14.4755 14.5182 14.5182 15.3943 15.3943 15.5137 15.5138 15.7045 15.7046 15.7704 15.7705 15.8179 15.8179 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 0.1425 ( 8268 PWs) bands (ev): -41.0409 -41.0409 -41.0407 -41.0407 -41.0126 -41.0126 -41.0124 -41.0124 -18.7163 -18.7163 -18.7149 -18.7149 -18.6672 -18.6672 -18.6657 -18.6657 -16.7834 -16.7834 -16.7786 -16.7786 -16.7406 -16.7406 -16.7358 -16.7358 -16.4154 -16.4154 -16.4144 -16.4144 -16.3543 -16.3543 -16.3534 -16.3534 2.5627 2.5627 2.6035 2.6035 2.6285 2.6285 2.7050 2.7050 7.6502 7.6502 7.7019 7.7019 8.4029 8.4029 8.5003 8.5003 8.8775 8.8775 8.9145 8.9145 9.3500 9.3500 9.3634 9.3634 9.4621 9.4621 9.5268 9.5268 9.5847 9.5847 9.6682 9.6682 11.5702 11.5702 11.6144 11.6144 11.9661 11.9661 12.0111 12.0111 12.1046 12.1046 12.1784 12.1784 12.3455 12.3455 12.5500 12.5500 12.5987 12.5987 12.6217 12.6217 12.9445 12.9445 13.1029 13.1029 13.4877 13.4877 13.7982 13.7982 13.8302 13.8302 14.2028 14.2028 15.3347 15.3347 15.5819 15.5819 15.7470 15.7470 15.7818 15.7818 15.9785 15.9786 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 0.0673 0.0673 0.0068 0.0068 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 0.1296-0.0000 ( 8271 PWs) bands (ev): -41.0410 -41.0410 -41.0406 -41.0406 -41.0127 -41.0127 -41.0124 -41.0124 -18.7167 -18.7167 -18.7144 -18.7144 -18.6674 -18.6674 -18.6654 -18.6654 -16.7830 -16.7830 -16.7790 -16.7790 -16.7398 -16.7398 -16.7368 -16.7368 -16.4157 -16.4157 -16.4139 -16.4139 -16.3544 -16.3544 -16.3533 -16.3533 2.5454 2.5454 2.5832 2.5832 2.6375 2.6375 2.7264 2.7264 7.6697 7.6697 7.9339 7.9339 8.0431 8.0431 8.1326 8.1326 9.1129 9.1129 9.2678 9.2678 9.3863 9.3863 9.4552 9.4552 9.4991 9.4991 9.5415 9.5415 9.7346 9.7346 9.7675 9.7675 11.5401 11.5401 11.6244 11.6244 11.6625 11.6625 11.7698 11.7698 11.9390 11.9390 11.9783 11.9783 12.0605 12.0605 12.3093 12.3093 12.4428 12.4428 12.5115 12.5115 12.5312 12.5312 12.8049 12.8049 14.3690 14.3690 14.5883 14.5883 14.6496 14.6496 14.7079 14.7079 15.2114 15.2114 15.6712 15.6712 15.8386 15.8386 15.8504 15.8504 16.0003 16.0003 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 0.1296 0.1425 ( 8280 PWs) bands (ev): -41.0409 -41.0409 -41.0408 -41.0408 -41.0127 -41.0127 -41.0125 -41.0125 -18.7162 -18.7162 -18.7150 -18.7150 -18.6670 -18.6670 -18.6659 -18.6659 -16.7828 -16.7828 -16.7793 -16.7793 -16.7400 -16.7400 -16.7365 -16.7365 -16.4153 -16.4153 -16.4143 -16.4143 -16.3543 -16.3543 -16.3534 -16.3534 2.5716 2.5716 2.6040 2.6040 2.6337 2.6337 2.6920 2.6920 7.6916 7.6916 7.7977 7.7977 8.2048 8.2048 8.3563 8.3563 8.9271 8.9271 9.1172 9.1172 9.3514 9.3514 9.3835 9.3835 9.4353 9.4353 9.4857 9.4857 9.6200 9.6200 9.6596 9.6596 11.6234 11.6234 11.7139 11.7139 11.8518 11.8518 11.8836 11.8836 12.0796 12.0796 12.1140 12.1140 12.2685 12.2685 12.3689 12.3689 12.4321 12.4321 12.5361 12.5361 12.6710 12.6710 12.8220 12.8220 13.8937 13.8937 14.1236 14.1236 14.6056 14.6056 14.7697 14.7697 15.3596 15.3596 15.6346 15.6346 15.7309 15.7309 15.8504 15.8504 16.0051 16.0051 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 0.0001 0.0001 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 = 0.4286-0.2593-0.0000 ( 8282 PWs) bands (ev): -41.0409 -41.0409 -41.0408 -41.0408 -41.0126 -41.0126 -41.0126 -41.0126 -18.7165 -18.7165 -18.7147 -18.7147 -18.6670 -18.6670 -18.6659 -18.6659 -16.7825 -16.7825 -16.7796 -16.7796 -16.7395 -16.7395 -16.7372 -16.7372 -16.4158 -16.4158 -16.4136 -16.4136 -16.3546 -16.3546 -16.3530 -16.3530 2.5615 2.5615 2.5707 2.5707 2.6721 2.6721 2.6914 2.6914 7.7600 7.7600 7.7682 7.7682 8.0599 8.0599 8.0684 8.0684 9.3282 9.3282 9.3322 9.3322 9.3615 9.3615 9.3968 9.3968 9.5905 9.5905 9.5952 9.5952 9.6740 9.6740 9.7191 9.7191 11.5587 11.5587 11.5716 11.5716 11.6593 11.6593 11.6725 11.6725 11.8998 11.8998 11.9030 11.9030 12.0575 12.0575 12.0684 12.0684 12.3620 12.3620 12.3702 12.3702 12.6398 12.6398 12.6524 12.6524 14.7888 14.7888 14.7961 14.7961 14.9602 14.9602 14.9654 14.9654 15.3787 15.3787 15.4036 15.4036 15.8804 15.8804 15.8855 15.8855 16.2681 16.2682 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 = 0.4286-0.2593 0.1425 ( 8280 PWs) bands (ev): -41.0409 -41.0409 -41.0409 -41.0409 -41.0125 -41.0125 -41.0125 -41.0125 -18.7161 -18.7161 -18.7151 -18.7151 -18.6667 -18.6667 -18.6662 -18.6662 -16.7818 -16.7818 -16.7803 -16.7803 -16.7389 -16.7389 -16.7377 -16.7377 -16.4153 -16.4153 -16.4142 -16.4142 -16.3542 -16.3542 -16.3534 -16.3534 2.5889 2.5889 2.5920 2.5920 2.6552 2.6552 2.6664 2.6664 7.8695 7.8695 7.8759 7.8759 8.0604 8.0604 8.0650 8.0650 9.1435 9.1435 9.1525 9.1525 9.3232 9.3232 9.3438 9.3438 9.5235 9.5235 9.5316 9.5316 9.5870 9.5870 9.5895 9.5895 11.6930 11.6930 11.7024 11.7024 11.7970 11.7970 11.8038 11.8038 12.0602 12.0602 12.0692 12.0692 12.1499 12.1499 12.1580 12.1580 12.3948 12.3948 12.4052 12.4052 12.6169 12.6169 12.6250 12.6250 14.6903 14.6903 14.6957 14.6957 14.8935 14.8935 14.8961 14.8961 15.5192 15.5192 15.5367 15.5367 15.8005 15.8005 15.8040 15.8040 16.2039 16.2043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 13.7624 ev ! total energy = -568.54472917 Ry Harris-Foulkes estimate = -568.54472917 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.55603633 Ry hartree contribution = 120.95699322 Ry xc contribution = -118.69313043 Ry ewald contribution = -421.25242425 Ry smearing contrib. (-TS) = -0.00013138 Ry convergence has been achieved in 12 iterations Writing output data file ZrNbP.save init_run : 6.16s CPU 6.30s WALL ( 1 calls) electrons : 171.98s CPU 173.83s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 5.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 153.86s CPU 155.41s WALL ( 13 calls) sum_band : 16.68s CPU 16.87s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 1.34s CPU 1.37s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.24s WALL ( 648 calls) cegterg : 150.66s CPU 152.09s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.98s WALL ( 312 calls) addusdens : 0.52s CPU 0.53s WALL ( 13 calls) Called by *egterg: h_psi : 74.92s CPU 76.20s WALL ( 1631 calls) s_psi : 8.27s CPU 8.33s WALL ( 1631 calls) g_psi : 0.09s CPU 0.09s WALL ( 1295 calls) cdiaghg : 57.74s CPU 58.07s WALL ( 1583 calls) cegterg:over : 6.50s CPU 6.39s WALL ( 1295 calls) cegterg:upda : 3.68s CPU 3.62s WALL ( 1295 calls) cegterg:last : 1.19s CPU 1.19s WALL ( 313 calls) cdiaghg:chol : 2.10s CPU 2.14s WALL ( 1583 calls) cdiaghg:inve : 1.66s CPU 1.68s WALL ( 1583 calls) cdiaghg:para : 3.74s CPU 4.03s WALL ( 3166 calls) Called by h_psi: h_psi:vloc : 60.42s CPU 61.60s WALL ( 1631 calls) h_psi:vnl : 14.38s CPU 14.47s WALL ( 1631 calls) add_vuspsi : 7.38s CPU 7.38s WALL ( 1631 calls) General routines calbec : 9.34s CPU 9.42s WALL ( 1943 calls) fft : 0.18s CPU 0.20s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 68.48s CPU 69.73s WALL ( 466752 calls) interpolate : 0.07s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 54.74s CPU 55.82s WALL ( 467253 calls) PWSCF : 3m 6.98s CPU 3m11.55s WALL This run was terminated on: 8:16:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=