Program PWSCF v.5.4.0 starts on 24Mar2017 at 11: 5:11 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 32 18 5 1970 865 127 Max 33 19 6 1977 883 134 Sum 2319 1351 379 142037 62815 9303 bravais-lattice index = 14 lattice parameter (alat) = 9.2691 a.u. unit-cell volume = 1442.4117 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.269106 celldm(2)= 1.048522 celldm(3)= 1.727421 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 1.048522 0.000000 ) a(3) = ( 0.000000 0.000000 1.727421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.953724 -0.000000 ) b(3) = ( 0.000000 0.000000 0.578898 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Zn 12.00 65.40900 Zn( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8637105 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5242610 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8637105 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5242610 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 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] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1929659), wk = 0.0266667 k( 3) = ( 0.0000000 0.1907447 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1907447 0.1929659), wk = 0.0533333 k( 5) = ( 0.0000000 0.3814894 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3814894 0.1929659), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1929659), wk = 0.0533333 k( 9) = ( 0.2000000 0.1907447 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1907447 0.1929659), wk = 0.1066667 k( 11) = ( 0.2000000 0.3814894 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3814894 0.1929659), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1929659), wk = 0.0533333 k( 15) = ( 0.4000000 0.1907447 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1907447 0.1929659), wk = 0.1066667 k( 17) = ( 0.4000000 0.3814894 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3814894 0.1929659), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 142037 G-vectors FFT dimensions: ( 54, 60, 96) Smooth grid: 62815 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 216, 124) NL pseudopotentials 0.44 Mb ( 108, 264) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 1974) G-vector shells 0.01 Mb ( 1003) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 216, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.00 Mb ( 264, 2, 124) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.98624, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 16.6 secs total energy = -859.36919427 Ry Harris-Foulkes estimate = -862.71170298 Ry estimated scf accuracy < 4.62917075 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.1 secs total energy = -860.46060406 Ry Harris-Foulkes estimate = -862.42869908 Ry estimated scf accuracy < 3.95688510 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 1.1 total cpu time spent up to now is 35.7 secs total energy = -860.73774915 Ry Harris-Foulkes estimate = -860.90968389 Ry estimated scf accuracy < 0.33872154 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.4 total cpu time spent up to now is 53.7 secs total energy = -861.28804752 Ry Harris-Foulkes estimate = -861.48006209 Ry estimated scf accuracy < 0.56714244 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.5 secs total energy = -861.26677571 Ry Harris-Foulkes estimate = -861.31145628 Ry estimated scf accuracy < 0.17120819 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.9 total cpu time spent up to now is 73.2 secs total energy = -861.31175046 Ry Harris-Foulkes estimate = -861.31190400 Ry estimated scf accuracy < 0.00555032 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 6.7 total cpu time spent up to now is 85.8 secs total energy = -861.30988487 Ry Harris-Foulkes estimate = -861.31233382 Ry estimated scf accuracy < 0.00531811 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 2.6 total cpu time spent up to now is 94.5 secs total energy = -861.31045268 Ry Harris-Foulkes estimate = -861.31050488 Ry estimated scf accuracy < 0.00037799 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 4.3 total cpu time spent up to now is 109.6 secs total energy = -861.31089253 Ry Harris-Foulkes estimate = -861.31090165 Ry estimated scf accuracy < 0.00001516 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 121.0 secs total energy = -861.31089579 Ry Harris-Foulkes estimate = -861.31089836 Ry estimated scf accuracy < 0.00000596 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 2.1 total cpu time spent up to now is 130.8 secs total energy = -861.31089630 Ry Harris-Foulkes estimate = -861.31089640 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 147.4 secs total energy = -861.31089675 Ry Harris-Foulkes estimate = -861.31089677 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-11, avg # of iterations = 1.0 total cpu time spent up to now is 155.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7887 PWs) bands (ev): -18.4931 -18.4931 -18.3740 -18.3740 -18.0952 -18.0952 -18.0907 -18.0907 -17.7930 -17.7930 -17.6167 -17.6167 -17.5623 -17.5623 -17.5067 -17.5067 -5.1307 -5.1307 -5.0772 -5.0772 -5.0139 -5.0139 -4.8833 -4.8833 -4.6746 -4.6746 -4.6483 -4.6483 -4.4944 -4.4944 -4.4290 -4.4290 -3.2351 -3.2351 -3.1781 -3.1781 -3.1234 -3.1234 -3.1012 -3.1012 -3.0514 -3.0514 -2.9941 -2.9941 -2.9865 -2.9865 -2.7226 -2.7226 -2.5084 -2.5084 -2.3344 -2.3344 -2.2563 -2.2563 -2.2056 -2.2056 -2.1923 -2.1923 -2.0295 -2.0295 -1.9758 -1.9758 -1.9248 -1.9248 -1.7370 -1.7370 -1.5475 -1.5475 -1.4875 -1.4875 -1.3968 -1.3968 -1.3045 -1.3045 -0.6761 -0.6761 -0.3977 -0.3977 -0.2276 -0.2276 -0.2209 -0.2209 0.2792 0.2792 0.4846 0.4846 0.4990 0.4990 0.5107 0.5107 0.5933 0.5933 0.6674 0.6674 0.7904 0.7904 0.9346 0.9346 1.0015 1.0015 1.4868 1.4868 1.5083 1.5083 5.0894 5.0894 7.7180 7.7180 7.9057 7.9057 9.8723 9.8723 10.1179 10.1179 10.3395 10.3395 10.7944 10.7944 11.0417 11.0417 11.0670 11.0670 11.9764 11.9764 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 1.0000 1.0000 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 0.0000 0.1930 ( 7853 PWs) bands (ev): -18.4670 -18.4670 -18.4081 -18.4081 -18.0939 -18.0939 -18.0917 -18.0917 -17.7519 -17.7517 -17.6703 -17.6700 -17.5356 -17.5352 -17.5135 -17.5133 -5.1256 -5.1211 -5.0990 -5.0949 -4.9691 -4.9679 -4.8960 -4.8910 -4.7189 -4.7090 -4.6890 -4.6822 -4.4472 -4.4449 -4.4202 -4.4178 -3.2275 -3.2007 -3.1924 -3.1748 -3.1437 -3.1080 -3.0889 -3.0807 -3.0721 -3.0573 -3.0338 -3.0012 -2.9408 -2.9313 -2.8171 -2.8165 -2.4406 -2.4041 -2.3368 -2.3040 -2.3026 -2.2680 -2.2678 -2.2400 -2.1607 -2.1456 -2.0744 -2.0681 -1.9569 -1.9491 -1.9366 -1.9195 -1.7377 -1.6354 -1.6190 -1.5841 -1.5513 -1.5219 -1.4668 -1.3992 -1.2013 -1.1876 -0.7929 -0.7867 -0.3345 -0.2939 -0.1881 -0.1786 0.0688 0.1045 0.1873 0.2114 0.2238 0.2389 0.4840 0.4865 0.5007 0.5089 0.5468 0.5545 0.5618 0.5636 0.6686 0.6816 1.1553 1.1648 1.1972 1.1974 1.3977 1.3982 1.4201 1.4247 5.4881 5.4881 6.4898 6.4904 9.2339 9.2371 9.9290 9.9342 10.0346 10.0369 10.3799 10.3847 10.6349 10.6364 10.6862 10.6972 11.1653 11.1690 11.4882 11.4914 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 1.0000 1.0000 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 0.1907-0.0000 ( 7835 PWs) bands (ev): -18.4557 -18.4556 -18.3463 -18.3462 -18.1300 -18.1299 -18.1183 -18.1178 -17.7807 -17.7804 -17.6010 -17.6007 -17.5940 -17.5934 -17.5096 -17.5085 -5.1414 -5.1382 -5.0932 -5.0910 -5.0615 -5.0524 -4.9172 -4.9142 -4.7026 -4.6981 -4.6717 -4.6712 -4.4210 -4.4154 -4.4029 -4.4025 -3.2333 -3.2265 -3.1859 -3.1691 -3.1399 -3.1258 -3.1122 -3.0900 -3.0582 -3.0428 -3.0113 -3.0034 -2.9862 -2.9753 -2.8214 -2.8097 -2.4981 -2.4860 -2.3420 -2.3388 -2.2570 -2.2227 -2.1943 -2.1510 -2.1491 -2.1327 -2.0219 -2.0179 -1.9730 -1.9442 -1.9108 -1.9085 -1.8028 -1.7473 -1.5538 -1.5123 -1.4535 -1.4344 -1.3570 -1.3503 -1.2494 -1.2106 -0.5647 -0.5592 -0.4570 -0.4560 -0.3285 -0.3237 -0.3160 -0.2988 0.2074 0.2330 0.3865 0.4058 0.4067 0.4122 0.5630 0.5777 0.6348 0.6635 0.6965 0.6969 0.9392 0.9464 0.9515 0.9586 1.0509 1.0567 1.3082 1.3097 1.4466 1.4497 5.5052 5.5054 7.9705 7.9724 8.0645 8.0694 8.9704 8.9727 10.0599 10.0650 10.2238 10.2338 10.6008 10.6053 10.8497 10.8573 11.1326 11.1380 11.9375 11.9464 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 1.0000 1.0000 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 0.1907 0.1930 ( 7837 PWs) bands (ev): -18.4316 -18.4315 -18.3775 -18.3774 -18.1269 -18.1267 -18.1210 -18.1206 -17.7436 -17.7434 -17.6678 -17.6674 -17.5477 -17.5476 -17.5191 -17.5184 -5.1370 -5.1318 -5.1130 -5.1085 -5.0187 -5.0115 -4.9459 -4.9404 -4.7121 -4.7056 -4.6818 -4.6775 -4.4110 -4.4069 -4.3965 -4.3933 -3.2284 -3.2031 -3.1996 -3.1705 -3.1381 -3.1227 -3.0921 -3.0843 -3.0729 -3.0540 -3.0367 -3.0000 -2.9534 -2.9419 -2.8781 -2.8586 -2.4439 -2.4054 -2.3451 -2.3124 -2.2913 -2.2699 -2.2265 -2.2166 -2.1205 -2.0919 -2.0529 -2.0252 -1.9663 -1.9548 -1.9350 -1.9211 -1.7351 -1.6573 -1.6053 -1.5610 -1.4635 -1.4216 -1.3712 -1.3308 -1.2213 -1.1939 -0.8472 -0.8378 -0.3287 -0.2957 -0.1768 -0.1655 -0.0332 -0.0205 0.0868 0.0948 0.2894 0.3137 0.4138 0.4321 0.5272 0.5331 0.5681 0.5948 0.6007 0.6154 0.7111 0.7275 1.1586 1.1745 1.1950 1.2048 1.3120 1.3166 1.3748 1.3826 5.8567 5.8576 6.7748 6.7771 9.1190 9.1216 9.3514 9.3553 9.6278 9.6295 10.2871 10.2983 10.7834 10.7950 10.8645 10.8716 11.0051 11.0126 11.4163 11.4302 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 1.0000 1.0000 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 0.3815-0.0000 ( 7838 PWs) bands (ev): -18.3562 -18.3561 -18.2747 -18.2743 -18.2306 -18.2304 -18.1877 -18.1872 -17.7335 -17.7331 -17.6618 -17.6613 -17.5660 -17.5652 -17.5303 -17.5291 -5.1371 -5.1297 -5.1171 -5.1098 -5.1098 -5.1048 -5.0376 -5.0317 -4.6923 -4.6863 -4.6730 -4.6708 -4.3632 -4.3618 -4.3609 -4.3573 -3.2123 -3.1980 -3.1854 -3.1686 -3.1592 -3.1515 -3.1344 -3.0739 -3.0466 -3.0424 -3.0266 -2.9931 -2.9915 -2.9739 -2.9614 -2.9446 -2.4576 -2.4378 -2.3964 -2.3791 -2.2197 -2.1900 -2.1875 -2.1546 -2.0548 -2.0464 -2.0253 -2.0092 -1.9439 -1.9150 -1.9104 -1.8952 -1.6775 -1.6670 -1.5379 -1.5131 -1.4297 -1.3990 -1.3952 -1.3740 -0.9843 -0.9312 -0.7751 -0.7408 -0.4602 -0.4471 -0.3624 -0.3408 -0.2836 -0.2543 -0.0497 -0.0188 0.3346 0.3502 0.4221 0.4301 0.6301 0.6350 0.6786 0.6854 0.7921 0.8110 0.8852 0.8999 1.0172 1.0260 1.0640 1.0703 1.2009 1.2056 1.3421 1.3445 6.4935 6.4935 7.6942 7.6945 8.5950 8.6071 8.6473 8.6494 9.3227 9.3354 9.5570 9.5577 10.3171 10.3215 10.5524 10.5553 11.6003 11.6022 11.9161 11.9335 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 1.0000 1.0000 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 0.3815 0.1930 ( 7823 PWs) bands (ev): -18.3384 -18.3382 -18.2986 -18.2983 -18.2185 -18.2182 -18.1978 -18.1974 -17.7138 -17.7137 -17.6782 -17.6779 -17.5562 -17.5559 -17.5385 -17.5378 -5.1367 -5.1318 -5.1221 -5.1182 -5.0882 -5.0822 -5.0519 -5.0460 -4.6866 -4.6825 -4.6736 -4.6726 -4.3665 -4.3650 -4.3621 -4.3603 -3.2172 -3.2067 -3.1979 -3.1865 -3.1397 -3.1243 -3.1143 -3.0840 -3.0580 -3.0453 -3.0237 -2.9905 -2.9826 -2.9776 -2.9679 -2.9460 -2.4197 -2.3899 -2.3664 -2.3579 -2.2703 -2.2520 -2.2274 -2.2128 -2.0486 -2.0296 -2.0027 -1.9802 -1.9649 -1.9581 -1.9241 -1.9195 -1.6269 -1.5378 -1.5078 -1.4559 -1.4286 -1.4062 -1.3357 -1.3115 -1.0918 -1.0684 -0.9821 -0.9479 -0.3709 -0.3637 -0.3617 -0.3461 -0.0594 -0.0335 0.0324 0.0569 0.2919 0.3094 0.3370 0.3679 0.5865 0.5979 0.6123 0.6198 0.7182 0.7401 0.7922 0.7981 1.1214 1.1341 1.1476 1.1538 1.2392 1.2446 1.3030 1.3090 6.7627 6.7649 7.4736 7.4771 8.0121 8.0134 8.5753 8.5826 9.7456 9.7556 10.2316 10.2344 10.5060 10.5167 10.6803 10.6855 11.2096 11.2164 11.4654 11.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000-0.0000 ( 7874 PWs) bands (ev): -18.4540 -18.4538 -18.3478 -18.3473 -18.1266 -18.1261 -18.1217 -18.1208 -17.7749 -17.7744 -17.6325 -17.6320 -17.5608 -17.5593 -17.5162 -17.5158 -5.1266 -5.1233 -5.1163 -5.1160 -5.0067 -5.0054 -4.9217 -4.9216 -4.7056 -4.7034 -4.5901 -4.5878 -4.5874 -4.5807 -4.4101 -4.4051 -3.2187 -3.2093 -3.2058 -3.1487 -3.1218 -3.1211 -3.0944 -3.0899 -3.0762 -3.0260 -3.0134 -3.0003 -2.9740 -2.9657 -2.7821 -2.7660 -2.5061 -2.4725 -2.3177 -2.3008 -2.2756 -2.2426 -2.2266 -2.1807 -2.1635 -2.1611 -2.0490 -2.0195 -1.9705 -1.9636 -1.9284 -1.9192 -1.7769 -1.7762 -1.6038 -1.5247 -1.5107 -1.4746 -1.4463 -1.3831 -1.0460 -1.0359 -0.6108 -0.6061 -0.4543 -0.4382 -0.3909 -0.3871 -0.3396 -0.3106 0.1090 0.1586 0.4295 0.4359 0.4899 0.5108 0.5201 0.5278 0.7312 0.7334 0.7773 0.7792 0.8703 0.8916 0.9133 0.9303 1.0173 1.0231 1.3386 1.3526 1.4772 1.4796 5.5274 5.5279 7.9386 7.9424 8.0408 8.0449 9.2498 9.2514 9.9591 9.9657 10.5842 10.5868 10.6595 10.6602 10.8621 10.8638 11.1554 11.1645 11.6318 11.6415 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 1.0000 1.0000 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 = 0.2000-0.0000 0.1930 ( 7866 PWs) bands (ev): -18.4304 -18.4302 -18.3779 -18.3775 -18.1254 -18.1248 -18.1228 -18.1220 -17.7402 -17.7397 -17.6723 -17.6719 -17.5422 -17.5415 -17.5228 -17.5225 -5.1306 -5.1244 -5.1203 -5.1155 -4.9776 -4.9759 -4.9280 -4.9255 -4.7213 -4.7165 -4.6861 -4.6840 -4.4791 -4.4781 -4.4212 -4.4175 -3.2103 -3.1993 -3.1833 -3.1536 -3.1472 -3.1126 -3.0988 -3.0664 -3.0600 -3.0553 -3.0239 -3.0043 -2.9589 -2.9287 -2.8601 -2.8376 -2.4377 -2.4085 -2.3304 -2.3162 -2.2841 -2.2577 -2.2125 -2.2092 -2.1645 -2.1309 -2.0743 -2.0493 -1.9716 -1.9394 -1.9275 -1.9167 -1.7537 -1.7126 -1.6476 -1.6136 -1.4548 -1.4509 -1.3760 -1.3560 -1.1205 -1.0865 -0.8376 -0.8214 -0.3736 -0.3510 -0.2446 -0.2351 -0.1671 -0.1584 0.1851 0.2025 0.2938 0.3172 0.4891 0.5023 0.5388 0.5520 0.5611 0.5760 0.6301 0.6557 0.7116 0.7262 1.1394 1.1662 1.2040 1.2175 1.3143 1.3312 1.4035 1.4088 5.8712 5.8719 6.7715 6.7741 9.2205 9.2245 9.5233 9.5300 9.8591 9.8623 10.2799 10.2834 10.3676 10.3752 10.7117 10.7128 11.2148 11.2274 11.3239 11.3395 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 1.0000 1.0000 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 = 0.2000 0.1907-0.0000 ( 7855 PWs) bands (ev): -18.4202 -18.4201 -18.3238 -18.3233 -18.1465 -18.1457 -18.1442 -18.1436 -17.7669 -17.7664 -17.6215 -17.6211 -17.5901 -17.5890 -17.5241 -17.5232 -5.1658 -5.1647 -5.1092 -5.1063 -5.0538 -5.0483 -4.9739 -4.9723 -4.7075 -4.7026 -4.6202 -4.6136 -4.4973 -4.4910 -4.3931 -4.3881 -3.2186 -3.2047 -3.1933 -3.1490 -3.1347 -3.1190 -3.1017 -3.0851 -3.0794 -3.0292 -3.0105 -3.0070 -2.9873 -2.9705 -2.8559 -2.8378 -2.4857 -2.4500 -2.3264 -2.2910 -2.2567 -2.2090 -2.1812 -2.1558 -2.1379 -2.1118 -2.0529 -2.0170 -1.9903 -1.9395 -1.9262 -1.9075 -1.7990 -1.7563 -1.6014 -1.5571 -1.4687 -1.4247 -1.3386 -1.2528 -1.0745 -1.0647 -0.5827 -0.5474 -0.5177 -0.5028 -0.4816 -0.4445 -0.2710 -0.2584 0.1521 0.1784 0.2097 0.2273 0.4347 0.4441 0.5657 0.5739 0.6959 0.7086 0.8511 0.8668 0.9410 0.9471 1.0166 1.0196 1.0271 1.0401 1.2174 1.2227 1.4350 1.4484 5.8871 5.8879 8.1452 8.1512 8.2329 8.2396 9.1678 9.1689 9.3839 9.3902 10.2391 10.2480 10.6535 10.6645 10.6943 10.6961 11.0120 11.0210 11.4560 11.4580 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 1.0000 1.0000 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 = 0.2000 0.1907 0.1930 ( 7847 PWs) bands (ev): -18.3986 -18.3985 -18.3508 -18.3505 -18.1459 -18.1453 -18.1445 -18.1441 -17.7350 -17.7346 -17.6698 -17.6693 -17.5588 -17.5585 -17.5330 -17.5325 -5.1566 -5.1532 -5.1283 -5.1248 -5.0285 -5.0232 -4.9857 -4.9820 -4.7023 -4.6974 -4.6585 -4.6546 -4.4526 -4.4493 -4.4059 -4.4017 -3.2103 -3.1964 -3.1828 -3.1606 -3.1364 -3.1185 -3.1027 -3.0714 -3.0646 -3.0524 -3.0324 -3.0065 -2.9657 -2.9444 -2.9006 -2.8806 -2.4322 -2.3956 -2.3276 -2.3062 -2.2713 -2.2390 -2.1944 -2.1790 -2.1274 -2.1037 -2.0619 -2.0299 -1.9741 -1.9482 -1.9315 -1.9244 -1.7369 -1.6885 -1.6155 -1.5683 -1.4472 -1.3891 -1.3376 -1.2891 -1.1087 -1.0792 -0.8781 -0.8589 -0.3719 -0.3561 -0.2868 -0.2741 -0.1204 -0.1112 0.0753 0.0939 0.2142 0.2418 0.3709 0.3763 0.5732 0.5916 0.6553 0.6608 0.7281 0.7406 0.7562 0.7702 1.1429 1.1640 1.1972 1.2084 1.2606 1.2688 1.3630 1.3753 6.2007 6.2011 7.0390 7.0418 9.2279 9.2365 9.3172 9.3184 9.7445 9.7513 9.9030 9.9098 10.1068 10.1166 10.7028 10.7077 11.2074 11.2163 11.4230 11.4337 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 1.0000 1.0000 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 = 0.2000 0.3815-0.0000 ( 7837 PWs) bands (ev): -18.3319 -18.3317 -18.2635 -18.2631 -18.2243 -18.2238 -18.1939 -18.1934 -17.7273 -17.7268 -17.6593 -17.6586 -17.5892 -17.5885 -17.5523 -17.5514 -5.1766 -5.1741 -5.1324 -5.1316 -5.1136 -5.1102 -5.0793 -5.0756 -4.6685 -4.6612 -4.6309 -4.6246 -4.4167 -4.4107 -4.3821 -4.3769 -3.2033 -3.1882 -3.1682 -3.1654 -3.1517 -3.1286 -3.1238 -3.0749 -3.0627 -3.0508 -3.0094 -3.0047 -2.9919 -2.9828 -2.9632 -2.9430 -2.4394 -2.4030 -2.3710 -2.3437 -2.2072 -2.1661 -2.1587 -2.1159 -2.0801 -2.0709 -2.0616 -2.0172 -1.9529 -1.9406 -1.8980 -1.8868 -1.6964 -1.6788 -1.5988 -1.5780 -1.3836 -1.3366 -1.2933 -1.2395 -0.9830 -0.9509 -0.7854 -0.7641 -0.5364 -0.5023 -0.4249 -0.4102 -0.1749 -0.1637 -0.0304 -0.0122 0.2200 0.2320 0.2739 0.2816 0.6374 0.6486 0.6800 0.6809 0.9289 0.9346 0.9573 0.9631 1.0286 1.0394 1.1019 1.1125 1.1710 1.1830 1.3207 1.3372 6.7912 6.7921 7.9344 7.9353 8.6372 8.6480 8.9126 8.9174 9.3309 9.3459 9.7383 9.7421 9.9197 9.9329 10.3697 10.3770 11.0123 11.0204 11.1646 11.1680 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 1.0000 1.0000 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 = 0.2000 0.3815 0.1930 ( 7828 PWs) bands (ev): -18.3164 -18.3163 -18.2827 -18.2824 -18.2161 -18.2157 -18.2012 -18.2007 -17.7099 -17.7095 -17.6766 -17.6760 -17.5780 -17.5777 -17.5602 -17.5596 -5.1671 -5.1639 -5.1439 -5.1401 -5.1067 -5.1025 -5.0858 -5.0821 -4.6581 -4.6528 -4.6376 -4.6335 -4.4099 -4.4045 -4.3918 -4.3868 -3.1999 -3.1911 -3.1778 -3.1735 -3.1352 -3.1252 -3.1059 -3.0849 -3.0683 -3.0457 -3.0240 -3.0047 -2.9830 -2.9769 -2.9721 -2.9503 -2.4032 -2.3643 -2.3549 -2.3253 -2.2428 -2.2169 -2.2030 -2.1756 -2.0663 -2.0438 -2.0230 -1.9973 -1.9709 -1.9603 -1.9325 -1.9184 -1.6344 -1.5693 -1.5162 -1.4875 -1.4155 -1.3628 -1.3239 -1.2540 -1.0245 -1.0118 -0.9503 -0.9217 -0.4664 -0.4492 -0.4233 -0.4135 -0.0574 -0.0335 0.0053 0.0270 0.2000 0.2233 0.2379 0.2561 0.6633 0.6668 0.6782 0.6841 0.7995 0.8117 0.8503 0.8616 1.1350 1.1450 1.1566 1.1642 1.2183 1.2289 1.2831 1.2996 7.0399 7.0414 7.7048 7.7081 8.2213 8.2229 8.7373 8.7446 9.6969 9.7084 10.0630 10.0710 10.3146 10.3204 10.4233 10.4284 10.7918 10.7951 11.1978 11.2001 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 1.0000 1.0000 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 = 0.4000-0.0000-0.0000 ( 7864 PWs) bands (ev): -18.3513 -18.3509 -18.2786 -18.2777 -18.2250 -18.2244 -18.1919 -18.1906 -17.7265 -17.7257 -17.6719 -17.6709 -17.5540 -17.5521 -17.5379 -17.5367 -5.1446 -5.1443 -5.1313 -5.1282 -5.0177 -5.0171 -4.9914 -4.9913 -4.6994 -4.6991 -4.6750 -4.6724 -4.5160 -4.5067 -4.4468 -4.4379 -3.2101 -3.1870 -3.1831 -3.1536 -3.1342 -3.1118 -3.0810 -3.0567 -3.0478 -3.0468 -3.0180 -3.0124 -2.9457 -2.9399 -2.8765 -2.8762 -2.4630 -2.4162 -2.3964 -2.3482 -2.2348 -2.2300 -2.2261 -2.1882 -2.1006 -2.0891 -2.0369 -1.9802 -1.9776 -1.9638 -1.9075 -1.9021 -1.7549 -1.7394 -1.6316 -1.5883 -1.4559 -1.3881 -1.3571 -1.3536 -0.8315 -0.8272 -0.7693 -0.7557 -0.5008 -0.4983 -0.4861 -0.4825 -0.2925 -0.2379 -0.1181 -0.0592 0.3786 0.3856 0.4341 0.4402 0.6091 0.6270 0.7005 0.7168 0.8331 0.8411 0.8930 0.9032 1.0718 1.0877 1.1350 1.1573 1.1868 1.1992 1.3792 1.3862 6.5787 6.5789 7.8571 7.8572 8.4683 8.4732 8.5815 8.5876 9.6821 9.6875 9.7427 9.7432 10.6337 10.6349 10.7531 10.7559 11.1644 11.1714 11.7306 11.7342 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 1.0000 1.0000 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 = 0.4000-0.0000 0.1930 ( 7843 PWs) bands (ev): -18.3345 -18.3341 -18.2984 -18.2976 -18.2170 -18.2163 -18.2004 -18.1994 -17.7095 -17.7089 -17.6819 -17.6815 -17.5511 -17.5502 -17.5428 -17.5421 -5.1412 -5.1395 -5.1328 -5.1307 -5.0071 -5.0064 -4.9920 -4.9908 -4.7089 -4.7078 -4.6977 -4.6974 -4.4838 -4.4806 -4.4528 -4.4475 -3.1967 -3.1782 -3.1719 -3.1605 -3.1310 -3.1061 -3.0954 -3.0665 -3.0517 -3.0223 -3.0111 -2.9974 -2.9664 -2.9485 -2.9275 -2.9065 -2.4161 -2.3832 -2.3789 -2.3415 -2.2645 -2.2362 -2.2188 -2.2058 -2.0843 -2.0651 -2.0371 -2.0169 -1.9747 -1.9458 -1.9097 -1.9043 -1.7134 -1.6842 -1.6322 -1.6245 -1.4302 -1.4022 -1.3800 -1.3381 -0.9136 -0.9094 -0.8577 -0.8457 -0.5447 -0.5337 -0.5080 -0.5056 -0.0706 -0.0377 0.0815 0.1188 0.3037 0.3157 0.4344 0.4592 0.5915 0.6122 0.6242 0.6393 0.6646 0.6840 0.7971 0.8000 1.1859 1.1997 1.2174 1.2290 1.2437 1.2597 1.3390 1.3468 6.8354 6.8373 7.5265 7.5305 8.1306 8.1322 8.6594 8.6633 9.7997 9.8061 10.1849 10.1900 10.7096 10.7178 10.7784 10.7800 11.1756 11.1900 11.5827 11.5987 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 1.0000 1.0000 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 = 0.4000 0.1907-0.0000 ( 7882 PWs) bands (ev): -18.3287 -18.3285 -18.2655 -18.2647 -18.2214 -18.2209 -18.1963 -18.1952 -17.7235 -17.7228 -17.6665 -17.6657 -17.5810 -17.5798 -17.5562 -17.5556 -5.1830 -5.1821 -5.1467 -5.1457 -5.0681 -5.0658 -5.0449 -5.0426 -4.6747 -4.6687 -4.6105 -4.6047 -4.5134 -4.5057 -4.4421 -4.4333 -3.2018 -3.1827 -3.1659 -3.1563 -3.1259 -3.1133 -3.0821 -3.0673 -3.0611 -3.0342 -3.0299 -3.0090 -2.9783 -2.9717 -2.9173 -2.9018 -2.4316 -2.3822 -2.3509 -2.3022 -2.2419 -2.2172 -2.1938 -2.1506 -2.1113 -2.0592 -2.0193 -2.0079 -1.9788 -1.9709 -1.9318 -1.9031 -1.7455 -1.7092 -1.6444 -1.6031 -1.3528 -1.3262 -1.3196 -1.2773 -0.9012 -0.8918 -0.8032 -0.7816 -0.5459 -0.5196 -0.4710 -0.4627 -0.1864 -0.1643 -0.0640 -0.0317 0.1791 0.1920 0.2668 0.2743 0.6925 0.7113 0.8335 0.8471 0.8603 0.8694 0.9347 0.9511 1.0287 1.0390 1.0825 1.0966 1.2115 1.2250 1.3628 1.3759 6.8420 6.8432 8.0123 8.0148 8.6800 8.6858 8.7905 8.7974 9.5974 9.6001 9.8168 9.8203 9.9591 9.9691 10.3745 10.3754 11.0960 11.1057 11.3444 11.3526 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 1.0000 1.0000 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 = 0.4000 0.1907 0.1930 ( 7860 PWs) bands (ev): -18.3140 -18.3137 -18.2825 -18.2819 -18.2153 -18.2147 -18.2027 -18.2018 -17.7075 -17.7069 -17.6789 -17.6786 -17.5748 -17.5743 -17.5624 -17.5621 -5.1743 -5.1727 -5.1556 -5.1544 -5.0599 -5.0572 -5.0465 -5.0442 -4.6708 -4.6654 -4.6415 -4.6372 -4.4800 -4.4779 -4.4498 -4.4438 -3.1884 -3.1728 -3.1640 -3.1532 -3.1319 -3.1186 -3.0888 -3.0671 -3.0590 -3.0360 -3.0170 -3.0050 -2.9896 -2.9644 -2.9441 -2.9287 -2.3954 -2.3607 -2.3394 -2.3163 -2.2513 -2.2078 -2.1976 -2.1745 -2.0805 -2.0554 -2.0371 -2.0239 -1.9726 -1.9665 -1.9306 -1.9187 -1.6874 -1.6416 -1.6040 -1.5731 -1.4125 -1.3833 -1.3425 -1.2971 -0.9255 -0.9225 -0.8589 -0.8390 -0.5772 -0.5579 -0.5154 -0.5067 -0.0526 -0.0289 0.0585 0.0875 0.1701 0.1832 0.2695 0.2831 0.6943 0.7128 0.7319 0.7479 0.7562 0.7734 0.8281 0.8405 1.1558 1.1669 1.1893 1.2030 1.2356 1.2420 1.3129 1.3238 7.0865 7.0880 7.7396 7.7430 8.3115 8.3135 8.8160 8.8195 9.7678 9.7752 9.9679 9.9710 10.2030 10.2117 10.4166 10.4227 10.9801 10.9837 11.4211 11.4345 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 1.0000 1.0000 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 = 0.4000 0.3815-0.0000 ( 7845 PWs) bands (ev): -18.2746 -18.2744 -18.2386 -18.2380 -18.2221 -18.2217 -18.2195 -18.2192 -17.6990 -17.6984 -17.6455 -17.6453 -17.6414 -17.6408 -17.6017 -17.6013 -5.2074 -5.2060 -5.1767 -5.1761 -5.1501 -5.1490 -5.1312 -5.1281 -4.6020 -4.5927 -4.5516 -4.5449 -4.4992 -4.4926 -4.4536 -4.4446 -3.1847 -3.1709 -3.1619 -3.1592 -3.1138 -3.1050 -3.0930 -3.0815 -3.0598 -3.0560 -3.0315 -3.0284 -3.0027 -2.9940 -2.9642 -2.9533 -2.3700 -2.3204 -2.2982 -2.2717 -2.2513 -2.2091 -2.1777 -2.1664 -2.0925 -2.0628 -2.0450 -2.0285 -1.9468 -1.9225 -1.9010 -1.8778 -1.6738 -1.6517 -1.6274 -1.6086 -1.2612 -1.2488 -1.2242 -1.1900 -0.9501 -0.9387 -0.8445 -0.8141 -0.6122 -0.5791 -0.4956 -0.4838 -0.0726 -0.0666 -0.0202 -0.0115 0.0332 0.0404 0.0722 0.0836 0.7543 0.7710 0.8034 0.8048 0.9457 0.9526 0.9765 0.9846 1.0681 1.0845 1.1073 1.1213 1.2047 1.2144 1.2786 1.2990 7.5613 7.5628 8.4635 8.4677 8.5280 8.5294 9.0289 9.0335 9.4627 9.4691 9.5926 9.5966 9.9842 9.9904 10.2113 10.2165 10.3433 10.3456 10.5720 10.5742 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 1.0000 1.0000 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 = 0.4000 0.3815 0.1930 ( 7854 PWs) bands (ev): -18.2658 -18.2657 -18.2479 -18.2475 -18.2214 -18.2211 -18.2202 -18.2199 -17.6892 -17.6886 -17.6670 -17.6666 -17.6230 -17.6227 -17.6077 -17.6074 -5.1980 -5.1961 -5.1805 -5.1791 -5.1489 -5.1465 -5.1366 -5.1338 -4.5928 -4.5849 -4.5682 -4.5628 -4.4843 -4.4780 -4.4630 -4.4548 -3.1719 -3.1657 -3.1558 -3.1513 -3.1203 -3.1175 -3.0905 -3.0768 -3.0681 -3.0604 -3.0402 -3.0310 -2.9937 -2.9861 -2.9755 -2.9637 -2.3506 -2.3219 -2.2902 -2.2683 -2.2475 -2.2092 -2.1972 -2.1729 -2.0634 -2.0415 -2.0241 -1.9991 -1.9854 -1.9649 -1.9462 -1.9291 -1.5903 -1.5461 -1.5119 -1.4852 -1.3679 -1.3204 -1.2950 -1.2392 -0.9498 -0.9268 -0.8874 -0.8500 -0.6934 -0.6668 -0.6120 -0.6028 0.0115 0.0265 0.0440 0.0696 0.1083 0.1351 0.1514 0.1634 0.7508 0.7631 0.7704 0.7771 0.8323 0.8466 0.8667 0.8774 1.1621 1.1660 1.1810 1.1840 1.2126 1.2241 1.2571 1.2727 7.7624 7.7627 8.2688 8.2718 8.6647 8.6671 8.7686 8.7715 9.3332 9.3399 9.5237 9.5274 9.7683 9.7710 10.0765 10.0814 10.6739 10.6804 11.1904 11.1959 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 1.0000 1.0000 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 the Fermi energy is 4.3726 ev ! total energy = -861.31089675 Ry Harris-Foulkes estimate = -861.31089675 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -598.54371785 Ry hartree contribution = 384.27289185 Ry xc contribution = -256.80418741 Ry ewald contribution = -390.23588334 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnxHOx2.save init_run : 7.83s CPU 4.15s WALL ( 1 calls) electrons : 229.60s CPU 149.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.84s CPU 3.58s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 191.76s CPU 129.10s WALL ( 13 calls) sum_band : 33.88s CPU 18.32s WALL ( 13 calls) v_of_rho : 0.25s CPU 0.12s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.21s CPU 0.10s WALL ( 14 calls) newd : 3.54s CPU 1.95s WALL ( 14 calls) mix_rho : 0.18s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.19s WALL ( 486 calls) cegterg : 188.75s CPU 127.54s WALL ( 234 calls) Called by sum_band: sum_band:bec : 4.76s CPU 2.40s WALL ( 234 calls) addusdens : 0.91s CPU 0.61s WALL ( 13 calls) Called by *egterg: h_psi : 124.13s CPU 77.05s WALL ( 934 calls) s_psi : 8.26s CPU 4.99s WALL ( 934 calls) g_psi : 0.14s CPU 0.07s WALL ( 682 calls) cdiaghg : 44.41s CPU 36.21s WALL ( 916 calls) cegterg:over : 6.47s CPU 5.06s WALL ( 682 calls) cegterg:upda : 4.26s CPU 2.88s WALL ( 682 calls) cegterg:last : 1.09s CPU 1.01s WALL ( 234 calls) cdiaghg:chol : 1.74s CPU 1.41s WALL ( 916 calls) cdiaghg:inve : 1.22s CPU 1.03s WALL ( 916 calls) cdiaghg:para : 2.84s CPU 2.46s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 105.82s CPU 65.97s WALL ( 934 calls) h_psi:vnl : 18.09s CPU 10.95s WALL ( 934 calls) add_vuspsi : 9.79s CPU 5.81s WALL ( 934 calls) General routines calbec : 12.16s CPU 7.09s WALL ( 1168 calls) fft : 0.77s CPU 0.39s WALL ( 418 calls) ffts : 0.12s CPU 0.06s WALL ( 108 calls) fftw : 124.64s CPU 76.10s WALL ( 378484 calls) interpolate : 0.28s CPU 0.15s WALL ( 108 calls) Parallel routines fft_scatter : 90.12s CPU 55.34s WALL ( 379010 calls) PWSCF : 4m 4.00s CPU 2m41.43s WALL This run was terminated on: 11: 7:52 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=