Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 42 12 2593 1247 188 Max 69 43 13 2597 1265 192 Sum 2463 1519 433 93387 45261 6871 bravais-lattice index = 14 lattice parameter (alat) = 9.8360 a.u. unit-cell volume = 948.2570 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 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)= 9.836024 celldm(2)= 0.988665 celldm(3)= 1.020749 celldm(4)= 0.158158 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 0.988665 0.000000 ) a(3) = ( 0.000000 0.161440 1.007902 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.011465 -0.162010 ) b(3) = ( 0.000000 0.000000 0.992160 ) 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 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] 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 ) ( 0.0807199 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5039510 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0807199 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5039510 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1984320), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3968640), wk = 0.0160000 k( 4) = ( 0.0000000 0.2022930 -0.0324021), wk = 0.0160000 k( 5) = ( 0.0000000 0.2022930 0.1660299), wk = 0.0160000 k( 6) = ( 0.0000000 0.2022930 0.3644619), wk = 0.0160000 k( 7) = ( 0.0000000 0.2022930 -0.4292661), wk = 0.0160000 k( 8) = ( 0.0000000 0.2022930 -0.2308341), wk = 0.0160000 k( 9) = ( 0.0000000 0.4045861 -0.0648042), wk = 0.0160000 k( 10) = ( 0.0000000 0.4045861 0.1336278), wk = 0.0160000 k( 11) = ( 0.0000000 0.4045861 0.3320598), wk = 0.0160000 k( 12) = ( 0.0000000 0.4045861 -0.4616682), wk = 0.0160000 k( 13) = ( 0.0000000 0.4045861 -0.2632362), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.1984320), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.3968640), wk = 0.0320000 k( 17) = ( 0.2000000 0.2022930 -0.0324021), wk = 0.0320000 k( 18) = ( 0.2000000 0.2022930 0.1660299), wk = 0.0320000 k( 19) = ( 0.2000000 0.2022930 0.3644619), wk = 0.0320000 k( 20) = ( 0.2000000 0.2022930 -0.4292661), wk = 0.0320000 k( 21) = ( 0.2000000 0.2022930 -0.2308341), wk = 0.0320000 k( 22) = ( 0.2000000 0.4045861 -0.0648042), wk = 0.0320000 k( 23) = ( 0.2000000 0.4045861 0.1336278), wk = 0.0320000 k( 24) = ( 0.2000000 0.4045861 0.3320598), wk = 0.0320000 k( 25) = ( 0.2000000 0.4045861 -0.4616682), wk = 0.0320000 k( 26) = ( 0.2000000 0.4045861 -0.2632362), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.1984320), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.3968640), wk = 0.0320000 k( 30) = ( 0.4000000 0.2022930 -0.0324021), wk = 0.0320000 k( 31) = ( 0.4000000 0.2022930 0.1660299), wk = 0.0320000 k( 32) = ( 0.4000000 0.2022930 0.3644619), wk = 0.0320000 k( 33) = ( 0.4000000 0.2022930 -0.4292661), wk = 0.0320000 k( 34) = ( 0.4000000 0.2022930 -0.2308341), wk = 0.0320000 k( 35) = ( 0.4000000 0.4045861 -0.0648042), wk = 0.0320000 k( 36) = ( 0.4000000 0.4045861 0.1336278), wk = 0.0320000 k( 37) = ( 0.4000000 0.4045861 0.3320598), wk = 0.0320000 k( 38) = ( 0.4000000 0.4045861 -0.4616682), wk = 0.0320000 k( 39) = ( 0.4000000 0.4045861 -0.2632362), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 93387 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 45261 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 318, 76) NL pseudopotentials 0.43 Mb ( 159, 176) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2595) G-vector shells 0.02 Mb ( 2522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 318, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.41 Mb ( 176, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99134, renormalised to 64.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 29.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -296.92055658 Ry Harris-Foulkes estimate = -300.37894567 Ry estimated scf accuracy < 4.53288716 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 4.2 total cpu time spent up to now is 22.2 secs total energy = -296.77316580 Ry Harris-Foulkes estimate = -301.45873999 Ry estimated scf accuracy < 11.58731254 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.6 secs total energy = -297.85523365 Ry Harris-Foulkes estimate = -298.16305147 Ry estimated scf accuracy < 1.12634224 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 5.0 total cpu time spent up to now is 41.0 secs total energy = -299.10555069 Ry Harris-Foulkes estimate = -299.46833604 Ry estimated scf accuracy < 0.99720725 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.3 secs total energy = -299.00532510 Ry Harris-Foulkes estimate = -299.14525864 Ry estimated scf accuracy < 0.31224751 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-04, avg # of iterations = 5.0 total cpu time spent up to now is 58.0 secs total energy = -299.19267292 Ry Harris-Foulkes estimate = -299.25327352 Ry estimated scf accuracy < 0.19168915 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 1.2 total cpu time spent up to now is 63.3 secs total energy = -299.17644449 Ry Harris-Foulkes estimate = -299.20013188 Ry estimated scf accuracy < 0.06885444 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 4.1 total cpu time spent up to now is 72.8 secs total energy = -299.20913479 Ry Harris-Foulkes estimate = -299.21127452 Ry estimated scf accuracy < 0.00880681 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.38E-05, avg # of iterations = 5.5 total cpu time spent up to now is 82.1 secs total energy = -299.21064425 Ry Harris-Foulkes estimate = -299.21103703 Ry estimated scf accuracy < 0.00407664 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.37E-06, avg # of iterations = 2.1 total cpu time spent up to now is 87.8 secs total energy = -299.20984275 Ry Harris-Foulkes estimate = -299.21076172 Ry estimated scf accuracy < 0.00308101 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-06, avg # of iterations = 2.6 total cpu time spent up to now is 93.9 secs total energy = -299.20969111 Ry Harris-Foulkes estimate = -299.21006033 Ry estimated scf accuracy < 0.00093767 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.47E-06, avg # of iterations = 8.5 total cpu time spent up to now is 108.2 secs total energy = -299.21051767 Ry Harris-Foulkes estimate = -299.21054337 Ry estimated scf accuracy < 0.00039734 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.21E-07, avg # of iterations = 2.7 total cpu time spent up to now is 114.2 secs total energy = -299.21039299 Ry Harris-Foulkes estimate = -299.21051995 Ry estimated scf accuracy < 0.00033897 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.30E-07, avg # of iterations = 3.6 total cpu time spent up to now is 121.1 secs total energy = -299.21037385 Ry Harris-Foulkes estimate = -299.21041405 Ry estimated scf accuracy < 0.00007390 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.8 total cpu time spent up to now is 132.7 secs total energy = -299.21048400 Ry Harris-Foulkes estimate = -299.21048563 Ry estimated scf accuracy < 0.00014028 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 137.9 secs total energy = -299.21048107 Ry Harris-Foulkes estimate = -299.21048422 Ry estimated scf accuracy < 0.00013604 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 143.2 secs total energy = -299.21052969 Ry Harris-Foulkes estimate = -299.21048116 Ry estimated scf accuracy < 0.00012945 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.3 total cpu time spent up to now is 148.5 secs total energy = -299.21052306 Ry Harris-Foulkes estimate = -299.21053343 Ry estimated scf accuracy < 0.00024313 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 153.8 secs total energy = -299.21045447 Ry Harris-Foulkes estimate = -299.21052393 Ry estimated scf accuracy < 0.00022130 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 159.0 secs total energy = -299.21041179 Ry Harris-Foulkes estimate = -299.21045986 Ry estimated scf accuracy < 0.00009301 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.6 total cpu time spent up to now is 171.1 secs total energy = -299.21044828 Ry Harris-Foulkes estimate = -299.21046109 Ry estimated scf accuracy < 0.00003916 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-08, avg # of iterations = 1.1 total cpu time spent up to now is 176.3 secs total energy = -299.21044730 Ry Harris-Foulkes estimate = -299.21044951 Ry estimated scf accuracy < 0.00001493 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 181.6 secs total energy = -299.21045795 Ry Harris-Foulkes estimate = -299.21044789 Ry estimated scf accuracy < 0.00001045 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 186.8 secs total energy = -299.21043981 Ry Harris-Foulkes estimate = -299.21045905 Ry estimated scf accuracy < 0.00003041 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 4.1 total cpu time spent up to now is 198.3 secs total energy = -299.21045633 Ry Harris-Foulkes estimate = -299.21045457 Ry estimated scf accuracy < 0.00001394 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 203.5 secs total energy = -299.21045627 Ry Harris-Foulkes estimate = -299.21045644 Ry estimated scf accuracy < 0.00001832 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 208.7 secs total energy = -299.21045615 Ry Harris-Foulkes estimate = -299.21045632 Ry estimated scf accuracy < 0.00001829 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 214.0 secs total energy = -299.21045183 Ry Harris-Foulkes estimate = -299.21045618 Ry estimated scf accuracy < 0.00001861 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 219.3 secs total energy = -299.21044624 Ry Harris-Foulkes estimate = -299.21045211 Ry estimated scf accuracy < 0.00001003 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 5.2 total cpu time spent up to now is 231.2 secs total energy = -299.21045162 Ry Harris-Foulkes estimate = -299.21045260 Ry estimated scf accuracy < 0.00000701 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 236.5 secs total energy = -299.21045537 Ry Harris-Foulkes estimate = -299.21045169 Ry estimated scf accuracy < 0.00000484 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 1.4 total cpu time spent up to now is 241.9 secs total energy = -299.21045365 Ry Harris-Foulkes estimate = -299.21045588 Ry estimated scf accuracy < 0.00001381 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 247.1 secs total energy = -299.21045126 Ry Harris-Foulkes estimate = -299.21045376 Ry estimated scf accuracy < 0.00000958 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 1.2 total cpu time spent up to now is 252.4 secs total energy = -299.21045126 Ry Harris-Foulkes estimate = -299.21045145 Ry estimated scf accuracy < 0.00000461 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 257.7 secs total energy = -299.21045221 Ry Harris-Foulkes estimate = -299.21045133 Ry estimated scf accuracy < 0.00000382 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 262.9 secs total energy = -299.21045112 Ry Harris-Foulkes estimate = -299.21045226 Ry estimated scf accuracy < 0.00000536 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 268.1 secs total energy = -299.21045062 Ry Harris-Foulkes estimate = -299.21045119 Ry estimated scf accuracy < 0.00000302 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.1 total cpu time spent up to now is 274.0 secs total energy = -299.21045025 Ry Harris-Foulkes estimate = -299.21045087 Ry estimated scf accuracy < 0.00000082 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.1 total cpu time spent up to now is 285.6 secs total energy = -299.21045118 Ry Harris-Foulkes estimate = -299.21045168 Ry estimated scf accuracy < 0.00000290 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 290.8 secs total energy = -299.21045028 Ry Harris-Foulkes estimate = -299.21045121 Ry estimated scf accuracy < 0.00000184 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.2 total cpu time spent up to now is 302.4 secs total energy = -299.21045098 Ry Harris-Foulkes estimate = -299.21045112 Ry estimated scf accuracy < 0.00000052 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 1.0 total cpu time spent up to now is 307.6 secs total energy = -299.21045099 Ry Harris-Foulkes estimate = -299.21045099 Ry estimated scf accuracy < 0.00000024 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 312.8 secs total energy = -299.21045101 Ry Harris-Foulkes estimate = -299.21045100 Ry estimated scf accuracy < 0.00000024 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 318.0 secs total energy = -299.21045102 Ry Harris-Foulkes estimate = -299.21045102 Ry estimated scf accuracy < 0.00000025 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 323.3 secs total energy = -299.21045094 Ry Harris-Foulkes estimate = -299.21045102 Ry estimated scf accuracy < 0.00000025 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 328.5 secs total energy = -299.21045094 Ry Harris-Foulkes estimate = -299.21045095 Ry estimated scf accuracy < 0.00000008 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.7 total cpu time spent up to now is 339.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5667 PWs) bands (ev): -10.9525 -10.9525 -9.8975 -9.8975 -9.8154 -9.8154 -9.3938 -9.3938 -9.2225 -9.2225 -9.1754 -9.1754 -9.1524 -9.1524 -9.0269 -9.0269 1.7063 1.7063 1.8271 1.8271 2.2224 2.2224 2.5248 2.5248 2.5503 2.5503 3.3936 3.3936 3.4743 3.4743 3.5215 3.5215 3.5478 3.5478 4.0976 4.0976 4.1281 4.1281 4.2803 4.2803 4.7512 4.7512 4.8601 4.8601 5.1722 5.1722 5.3042 5.3042 5.4284 5.4284 5.7087 5.7087 6.0329 6.0329 6.1971 6.1971 6.4102 6.4102 6.5035 6.5035 6.7098 6.7098 7.0811 7.0811 10.5030 10.5030 10.8988 10.8988 11.3356 11.3356 11.8213 11.8213 12.0617 12.0617 12.2538 12.2538 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 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 0.1984 ( 5648 PWs) bands (ev): -10.8519 -10.8519 -9.9886 -9.9886 -9.7710 -9.7710 -9.4252 -9.4252 -9.2498 -9.2498 -9.2132 -9.2132 -9.1230 -9.1230 -9.0398 -9.0398 1.8493 1.8493 1.8801 1.8801 2.3771 2.3771 2.6043 2.6043 2.7289 2.7289 3.2981 3.2981 3.5014 3.5014 3.6067 3.6067 3.6377 3.6377 3.7786 3.7786 4.2596 4.2596 4.3377 4.3377 4.7439 4.7439 4.8448 4.8448 4.9824 4.9824 5.2726 5.2726 5.2795 5.2795 5.4447 5.4447 5.9918 5.9918 6.0582 6.0582 6.2697 6.2697 6.5489 6.5489 6.6906 6.6906 6.9551 6.9551 10.7490 10.7490 10.8220 10.8220 11.1851 11.1851 11.8812 11.8812 12.1623 12.1623 12.3020 12.3021 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 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 0.3969 ( 5659 PWs) bands (ev): -10.5845 -10.5845 -10.2498 -10.2498 -9.6565 -9.6565 -9.5224 -9.5224 -9.2708 -9.2708 -9.2557 -9.2557 -9.0954 -9.0954 -9.0694 -9.0694 2.0320 2.0320 2.0928 2.0928 2.7360 2.7360 2.7685 2.7685 3.0841 3.0841 3.2182 3.2182 3.3174 3.3174 3.5197 3.5197 3.8308 3.8308 3.8846 3.8846 4.1081 4.1081 4.3307 4.3307 4.4499 4.4499 4.6297 4.6297 4.7587 4.7587 5.1717 5.1717 5.2291 5.2291 5.2519 5.2519 5.5687 5.5687 6.0738 6.0738 6.3678 6.3678 6.5199 6.5199 6.5981 6.5981 6.6655 6.6655 10.7597 10.7597 10.9224 10.9224 11.2432 11.2432 11.6603 11.6603 12.2984 12.2984 12.3580 12.3580 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 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 0.2023-0.0324 ( 5648 PWs) bands (ev): -10.8584 -10.8584 -9.8955 -9.8955 -9.7876 -9.7876 -9.4259 -9.4259 -9.3414 -9.3414 -9.2047 -9.2047 -9.1392 -9.1392 -8.9898 -8.9898 1.9482 1.9482 1.9980 1.9980 2.1326 2.1326 2.1497 2.1497 2.5280 2.5280 2.8487 2.8487 3.4852 3.4852 3.5269 3.5269 3.8925 3.8925 4.1439 4.1439 4.3327 4.3327 4.3549 4.3549 4.8382 4.8382 4.8548 4.8548 5.2665 5.2665 5.4051 5.4051 5.4540 5.4540 5.5667 5.5667 5.7642 5.7642 6.3559 6.3559 6.3793 6.3793 6.5204 6.5204 6.6019 6.6019 7.0582 7.0582 10.7618 10.7618 11.0773 11.0773 11.1817 11.1817 11.6746 11.6746 11.8337 11.8337 11.9997 11.9997 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 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 0.2023 0.1660 ( 5646 PWs) bands (ev): -10.8001 -10.8001 -9.9689 -9.9689 -9.7347 -9.7347 -9.4407 -9.4407 -9.2755 -9.2755 -9.2450 -9.2450 -9.1707 -9.1707 -9.0324 -9.0324 1.9158 1.9158 2.0275 2.0275 2.3043 2.3043 2.3992 2.3992 2.4382 2.4382 3.0670 3.0670 3.4242 3.4242 3.7329 3.7329 3.8488 3.8488 3.8963 3.8963 4.2535 4.2535 4.4421 4.4421 4.6844 4.6844 4.9222 4.9222 5.1473 5.1473 5.3306 5.3306 5.4066 5.4066 5.4692 5.4692 5.8854 5.8854 6.1098 6.1098 6.2380 6.2380 6.5341 6.5341 6.7091 6.7091 6.9808 6.9808 10.6828 10.6828 10.9438 10.9438 11.1793 11.1793 11.7618 11.7618 11.9609 11.9609 12.4125 12.4125 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 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 0.2023 0.3645 ( 5665 PWs) bands (ev): -10.5712 -10.5712 -10.1791 -10.1791 -9.6242 -9.6242 -9.5105 -9.5105 -9.3481 -9.3481 -9.2248 -9.2248 -9.1741 -9.1741 -9.0792 -9.0792 1.9679 1.9679 2.3284 2.3284 2.4039 2.4039 2.7111 2.7111 2.9680 2.9680 3.1051 3.1051 3.3403 3.3403 3.3663 3.3663 3.8911 3.8911 3.9903 3.9903 4.0684 4.0684 4.4796 4.4796 4.5294 4.5294 4.6321 4.6321 4.9300 4.9300 5.1326 5.1326 5.3042 5.3042 5.5171 5.5171 5.6328 5.6328 6.1009 6.1009 6.2006 6.2006 6.5637 6.5637 6.5837 6.5837 6.8054 6.8054 10.7022 10.7022 10.7564 10.7564 11.3341 11.3341 11.9080 11.9080 12.1773 12.1773 12.3131 12.3131 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 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 0.2023-0.4293 ( 5640 PWs) bands (ev): -10.4702 -10.4702 -10.2550 -10.2550 -9.6431 -9.6431 -9.5164 -9.5164 -9.3949 -9.3949 -9.2341 -9.2341 -9.1089 -9.1089 -9.0897 -9.0897 2.0906 2.0906 2.2438 2.2438 2.5794 2.5794 2.6884 2.6884 3.0436 3.0436 3.0529 3.0529 3.3071 3.3071 3.4966 3.4966 3.5180 3.5180 4.0069 4.0069 4.2127 4.2127 4.2200 4.2200 4.5999 4.5999 4.7547 4.7547 4.8893 4.8893 5.0838 5.0838 5.2149 5.2149 5.4986 5.4986 5.8783 5.8783 6.0583 6.0583 6.0833 6.0833 6.3734 6.3734 6.7466 6.7466 6.7710 6.7710 10.6957 10.6957 10.9040 10.9040 11.4211 11.4211 11.7372 11.7372 11.9480 11.9480 12.3482 12.3482 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 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 0.2023-0.2308 ( 5638 PWs) bands (ev): -10.7314 -10.7314 -9.9910 -9.9910 -9.7540 -9.7540 -9.4519 -9.4519 -9.3866 -9.3866 -9.2235 -9.2235 -9.1208 -9.1208 -9.0111 -9.0111 2.0625 2.0625 2.0968 2.0968 2.2771 2.2771 2.3669 2.3669 2.7347 2.7347 2.7391 2.7391 3.4856 3.4856 3.5916 3.5916 3.8709 3.8709 4.1027 4.1027 4.1879 4.1879 4.3583 4.3583 4.5516 4.5516 4.6805 4.6805 5.3145 5.3145 5.3366 5.3366 5.5017 5.5017 5.5587 5.5587 5.6937 5.6937 5.9887 5.9887 6.3564 6.3564 6.4138 6.4138 6.6749 6.6749 6.9706 6.9706 10.8258 10.8258 11.1236 11.1236 11.3466 11.3466 11.4562 11.4562 11.8499 11.8499 12.0704 12.0704 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 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 0.4046-0.0648 ( 5671 PWs) bands (ev): -10.6641 -10.6641 -9.8911 -9.8911 -9.7588 -9.7588 -9.5584 -9.5584 -9.4699 -9.4699 -9.2086 -9.2086 -9.1641 -9.1641 -8.9370 -8.9370 1.7532 1.7532 1.9949 1.9949 2.2869 2.2869 2.3371 2.3371 2.6020 2.6020 2.7050 2.7050 3.3185 3.3185 3.4803 3.4803 3.8561 3.8561 3.9359 3.9359 4.4020 4.4020 4.4817 4.4817 4.8304 4.8304 4.9340 4.9340 5.0829 5.0829 5.3912 5.3912 5.5451 5.5451 5.6481 5.6481 5.8778 5.8778 6.3358 6.3358 6.5174 6.5174 6.5736 6.5736 6.6298 6.6298 6.9814 6.9814 10.6380 10.6380 11.2428 11.2428 11.3479 11.3479 11.6981 11.6981 11.8438 11.8438 11.9014 11.9014 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 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 0.4046 0.1336 ( 5651 PWs) bands (ev): -10.6236 -10.6236 -9.9580 -9.9580 -9.6863 -9.6863 -9.5086 -9.5086 -9.4798 -9.4798 -9.2257 -9.2257 -9.1920 -9.1920 -9.0049 -9.0049 2.0137 2.0137 2.1026 2.1026 2.2179 2.2179 2.2911 2.2911 2.6403 2.6403 2.6643 2.6643 3.3478 3.3478 3.7385 3.7385 3.8602 3.8602 3.9805 3.9805 4.2659 4.2659 4.3204 4.3204 4.6565 4.6565 5.0813 5.0813 5.0965 5.0965 5.3765 5.3765 5.4735 5.4735 5.5448 5.5448 5.9328 5.9328 6.2741 6.2741 6.3408 6.3408 6.5909 6.5909 6.6084 6.6084 6.9003 6.9003 10.6584 10.6584 11.1637 11.1637 11.4228 11.4228 11.7622 11.7622 11.7963 11.7963 12.0695 12.0695 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 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 0.4046 0.3321 ( 5666 PWs) bands (ev): -10.4447 -10.4447 -10.1363 -10.1363 -9.5820 -9.5820 -9.5136 -9.5136 -9.3883 -9.3883 -9.3455 -9.3455 -9.2016 -9.2016 -9.1113 -9.1113 2.0508 2.0508 2.2045 2.2045 2.6005 2.6005 2.6440 2.6440 2.7816 2.7816 3.0429 3.0429 3.1079 3.1079 3.2818 3.2818 3.7657 3.7657 3.8084 3.8084 4.1701 4.1701 4.3618 4.3618 4.5536 4.5536 5.0330 5.0330 5.0879 5.0879 5.3195 5.3195 5.5352 5.5352 5.5760 5.5760 5.9002 5.9002 6.1002 6.1002 6.1610 6.1610 6.5662 6.5662 6.5908 6.5908 6.6779 6.6779 10.6941 10.6941 10.8966 10.8966 11.6551 11.6551 11.7241 11.7241 12.1196 12.1196 12.1851 12.1851 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 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 0.4046-0.4617 ( 5649 PWs) bands (ev): -10.3642 -10.3642 -10.1896 -10.1896 -9.5900 -9.5900 -9.5196 -9.5196 -9.5060 -9.5060 -9.2592 -9.2592 -9.1656 -9.1656 -9.1296 -9.1296 2.1403 2.1403 2.1888 2.1888 2.4830 2.4830 2.6794 2.6794 2.9218 2.9218 3.0187 3.0187 3.2091 3.2091 3.3456 3.3456 3.5317 3.5317 3.8513 3.8513 4.0818 4.0818 4.2601 4.2601 4.7392 4.7392 5.0120 5.0120 5.0715 5.0715 5.2525 5.2525 5.3590 5.3590 5.6460 5.6460 5.8349 5.8349 6.1753 6.1753 6.2321 6.2321 6.4249 6.4249 6.6427 6.6427 6.7525 6.7525 10.8055 10.8055 10.8635 10.8635 11.2678 11.2678 12.0191 12.0191 12.0488 12.0488 12.1660 12.1660 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 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 0.4046-0.2632 ( 5646 PWs) bands (ev): -10.5633 -10.5633 -9.9723 -9.9723 -9.7225 -9.7225 -9.5600 -9.5600 -9.4813 -9.4813 -9.2147 -9.2147 -9.1764 -9.1764 -8.9897 -8.9897 1.9930 1.9930 2.1272 2.1272 2.2605 2.2605 2.2773 2.2773 2.6767 2.6767 2.9634 2.9634 3.3992 3.3992 3.4670 3.4670 3.6568 3.6568 3.9631 3.9631 4.3335 4.3335 4.4499 4.4499 4.5351 4.5351 4.8654 4.8654 5.2188 5.2188 5.2906 5.2906 5.4390 5.4390 5.6177 5.6177 6.0493 6.0493 6.0986 6.0986 6.4069 6.4069 6.5647 6.5647 6.6220 6.6220 6.9281 6.9281 10.7807 10.7807 11.0585 11.0585 11.1799 11.1799 11.7985 11.7985 11.9963 11.9963 12.0558 12.0558 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 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 ( 5658 PWs) bands (ev): -10.8323 -10.8323 -9.9693 -9.9693 -9.7107 -9.7107 -9.4408 -9.4408 -9.3010 -9.3010 -9.2070 -9.2070 -9.1822 -9.1822 -9.0224 -9.0224 1.8731 1.8731 2.1011 2.1011 2.2382 2.2382 2.2514 2.2514 2.5563 2.5563 3.0821 3.0821 3.3950 3.3950 3.4540 3.4540 3.7431 3.7431 4.0090 4.0090 4.2816 4.2816 4.3466 4.3466 4.6433 4.6433 4.9510 4.9510 5.0808 5.0808 5.4631 5.4631 5.4949 5.4949 5.9357 5.9357 5.9552 5.9552 6.1131 6.1131 6.2756 6.2756 6.4324 6.4324 6.6570 6.6570 6.9547 6.9547 10.6585 10.6585 11.1948 11.1948 11.5447 11.5447 11.7773 11.7773 11.9123 11.9123 12.0972 12.0972 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 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 0.1984 ( 5666 PWs) bands (ev): -10.7412 -10.7412 -10.0109 -10.0109 -9.7223 -9.7223 -9.4958 -9.4958 -9.2887 -9.2887 -9.2012 -9.2012 -9.1875 -9.1875 -9.0385 -9.0385 1.9802 1.9802 2.0936 2.0936 2.3545 2.3545 2.4754 2.4754 2.6494 2.6494 3.1779 3.1779 3.2927 3.2927 3.5286 3.5286 3.6892 3.6892 3.9839 3.9839 4.2504 4.2504 4.3121 4.3121 4.6079 4.6079 4.9672 4.9672 5.0068 5.0068 5.2738 5.2738 5.4772 5.4772 5.7360 5.7360 5.9359 5.9359 6.1113 6.1113 6.1385 6.1385 6.3703 6.3703 6.6057 6.6057 6.8537 6.8537 10.8200 10.8200 11.0988 11.0988 11.4075 11.4075 11.8671 11.8671 11.9974 11.9974 12.1354 12.1354 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 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 0.3969 ( 5653 PWs) bands (ev): -10.5003 -10.5003 -10.2066 -10.2066 -9.6886 -9.6886 -9.5983 -9.5983 -9.2638 -9.2638 -9.2259 -9.2259 -9.1482 -9.1482 -9.0873 -9.0873 2.1293 2.1293 2.1922 2.1922 2.5936 2.5936 2.8740 2.8740 2.9580 2.9580 3.0771 3.0771 3.3057 3.3057 3.5749 3.5749 3.5939 3.5939 3.8260 3.8260 4.2477 4.2477 4.3289 4.3289 4.4860 4.4860 4.5573 4.5573 4.9979 4.9979 5.0822 5.0822 5.3886 5.3886 5.5964 5.5964 5.8145 5.8145 5.9802 5.9802 6.2189 6.2189 6.3662 6.3662 6.4819 6.4819 6.5731 6.5731 10.9724 10.9724 11.0165 11.0165 11.3801 11.3801 11.6723 11.6723 12.0645 12.0645 12.2464 12.2464 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 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 0.2023-0.0324 ( 5668 PWs) bands (ev): -10.7555 -10.7555 -9.9684 -9.9684 -9.7150 -9.7150 -9.4987 -9.4987 -9.3259 -9.3259 -9.2364 -9.2364 -9.1615 -9.1615 -9.0063 -9.0063 2.0248 2.0248 2.0701 2.0701 2.2521 2.2521 2.2657 2.2657 2.4999 2.4999 3.1289 3.1289 3.2116 3.2116 3.5460 3.5460 3.6957 3.6957 4.1037 4.1037 4.2636 4.2636 4.4256 4.4256 4.7145 4.7145 4.8447 4.8447 5.2263 5.2263 5.4319 5.4319 5.5383 5.5383 5.6903 5.6903 5.8617 5.8617 6.0466 6.0466 6.3646 6.3646 6.4319 6.4319 6.5675 6.5675 6.9163 6.9163 10.8793 10.8793 11.2403 11.2403 11.4324 11.4324 11.5906 11.5906 11.7774 11.7774 12.0090 12.0090 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 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 0.2023 0.1660 ( 5660 PWs) bands (ev): -10.7095 -10.7095 -9.9987 -9.9987 -9.7324 -9.7324 -9.4622 -9.4622 -9.3350 -9.3350 -9.2644 -9.2644 -9.1528 -9.1528 -9.0311 -9.0311 1.9944 1.9944 2.1126 2.1126 2.3532 2.3532 2.4573 2.4573 2.5549 2.5549 3.1183 3.1183 3.4305 3.4305 3.5093 3.5093 3.6994 3.6994 3.9383 3.9383 4.1519 4.1519 4.5174 4.5174 4.7034 4.7034 4.9796 4.9796 5.0193 5.0193 5.2808 5.2808 5.5150 5.5150 5.7131 5.7131 5.9604 5.9604 5.9957 5.9957 6.0945 6.0945 6.3753 6.3753 6.6116 6.6116 6.8249 6.8249 10.8603 10.8603 11.1628 11.1628 11.3459 11.3459 11.6675 11.6675 11.8876 11.8876 12.1230 12.1230 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 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 0.2023 0.3645 ( 5651 PWs) bands (ev): -10.5127 -10.5127 -10.1480 -10.1480 -9.7291 -9.7291 -9.5314 -9.5314 -9.2990 -9.2990 -9.2479 -9.2479 -9.1794 -9.1794 -9.0717 -9.0717 2.0117 2.0117 2.3522 2.3522 2.4834 2.4834 2.8438 2.8438 2.9760 2.9760 3.1341 3.1341 3.2104 3.2104 3.4905 3.4905 3.6441 3.6441 3.8738 3.8738 4.1356 4.1356 4.5084 4.5084 4.6351 4.6351 4.6556 4.6556 4.7738 4.7738 5.3030 5.3030 5.4660 5.4660 5.5879 5.5879 5.7695 5.7695 5.9540 5.9540 5.9968 5.9968 6.3849 6.3849 6.4906 6.4906 6.7073 6.7073 10.8354 10.8354 11.0171 11.0171 11.3976 11.3976 11.9018 11.9018 12.0122 12.0122 12.2110 12.2111 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 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 0.2023-0.4293 ( 5660 PWs) bands (ev): -10.4061 -10.4061 -10.2339 -10.2339 -9.6990 -9.6990 -9.6112 -9.6112 -9.2972 -9.2972 -9.2165 -9.2165 -9.1634 -9.1634 -9.0935 -9.0935 2.1259 2.1259 2.4533 2.4533 2.5811 2.5811 2.6010 2.6010 2.8640 2.8640 3.0786 3.0786 3.3883 3.3883 3.6301 3.6301 3.6609 3.6609 3.9108 3.9108 4.1838 4.1838 4.2541 4.2541 4.5103 4.5103 4.5655 4.5655 4.8288 4.8288 5.1878 5.1878 5.4719 5.4719 5.6238 5.6238 5.7980 5.7980 5.9423 5.9423 6.1553 6.1553 6.2810 6.2810 6.5523 6.5523 6.6203 6.6203 10.8817 10.8817 11.0393 11.0393 11.4767 11.4767 11.6705 11.6705 11.8922 11.8922 12.2935 12.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2023-0.2308 ( 5658 PWs) bands (ev): -10.6371 -10.6371 -10.0307 -10.0307 -9.7098 -9.7098 -9.5794 -9.5794 -9.3011 -9.3011 -9.2180 -9.2180 -9.1816 -9.1816 -9.0314 -9.0314 2.1465 2.1465 2.2451 2.2451 2.2868 2.2868 2.3902 2.3902 2.6304 2.6304 3.0497 3.0497 3.3643 3.3643 3.6247 3.6247 3.6561 3.6561 4.0789 4.0789 4.1773 4.1773 4.4291 4.4291 4.5171 4.5171 4.6254 4.6254 5.1724 5.1724 5.2641 5.2641 5.5992 5.5992 5.6899 5.6899 5.8202 5.8202 6.0491 6.0491 6.1523 6.1523 6.4117 6.4117 6.4906 6.4906 6.8360 6.8360 10.9779 10.9779 11.1876 11.1876 11.4811 11.4811 11.5489 11.5489 11.6577 11.6577 12.1764 12.1764 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 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 0.4046-0.0648 ( 5665 PWs) bands (ev): -10.6011 -10.6011 -9.9773 -9.9773 -9.7441 -9.7441 -9.5436 -9.5436 -9.4560 -9.4560 -9.2476 -9.2476 -9.1319 -9.1319 -8.9684 -8.9684 1.8775 1.8775 2.0620 2.0620 2.3384 2.3384 2.5486 2.5486 2.6632 2.6632 2.9776 2.9776 3.1544 3.1544 3.6549 3.6549 3.8969 3.8969 4.0433 4.0433 4.2430 4.2430 4.3794 4.3794 4.6411 4.6411 4.7455 4.7455 5.0319 5.0319 5.3005 5.3005 5.4097 5.4097 5.6347 5.6347 5.9554 5.9554 6.1323 6.1323 6.3850 6.3850 6.4471 6.4471 6.5884 6.5884 6.8403 6.8403 10.8242 10.8242 11.1063 11.1063 11.3470 11.3470 11.7078 11.7078 11.7861 11.7861 12.0689 12.0689 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 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 0.4046 0.1336 ( 5672 PWs) bands (ev): -10.5727 -10.5727 -10.0215 -10.0215 -9.7145 -9.7145 -9.5197 -9.5197 -9.4570 -9.4570 -9.2422 -9.2422 -9.1441 -9.1441 -9.0173 -9.0173 2.0865 2.0865 2.1557 2.1557 2.2418 2.2418 2.5633 2.5633 2.5997 2.5997 3.0447 3.0447 3.4601 3.4601 3.5330 3.5330 3.6644 3.6644 4.0783 4.0783 4.3400 4.3400 4.4729 4.4729 4.5849 4.5849 4.7547 4.7547 5.0421 5.0421 5.2262 5.2262 5.3940 5.3940 5.6102 5.6102 5.9928 5.9928 6.0425 6.0425 6.1787 6.1787 6.4123 6.4123 6.5820 6.5820 6.7324 6.7324 10.8311 10.8311 11.2234 11.2234 11.3540 11.3540 11.6587 11.6587 11.8365 11.8365 12.0597 12.0597 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 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 0.4046 0.3321 ( 5661 PWs) bands (ev): -10.4271 -10.4271 -10.1573 -10.1573 -9.6955 -9.6955 -9.5649 -9.5649 -9.3405 -9.3405 -9.2428 -9.2428 -9.1928 -9.1928 -9.1002 -9.1002 2.0802 2.0802 2.2662 2.2662 2.6906 2.6906 2.7215 2.7215 2.8193 2.8193 3.1444 3.1444 3.3127 3.3127 3.3764 3.3764 3.6100 3.6100 4.0619 4.0619 4.1702 4.1702 4.3545 4.3545 4.5440 4.5440 4.7307 4.7307 5.0922 5.0922 5.1813 5.1813 5.4632 5.4632 5.6091 5.6091 5.8449 5.8449 5.8570 5.8570 6.0617 6.0617 6.3634 6.3634 6.5469 6.5469 6.5613 6.5613 10.9017 10.9017 11.0162 11.0162 11.6128 11.6128 11.7399 11.7399 11.9128 11.9128 12.0951 12.0951 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 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 0.4046-0.4617 ( 5659 PWs) bands (ev): -10.3481 -10.3481 -10.2110 -10.2110 -9.6996 -9.6996 -9.6107 -9.6107 -9.3341 -9.3341 -9.2284 -9.2284 -9.1807 -9.1807 -9.1093 -9.1093 2.1586 2.1586 2.3000 2.3000 2.5478 2.5478 2.7196 2.7196 2.8955 2.8955 3.2010 3.2010 3.2530 3.2530 3.4985 3.4985 3.6637 3.6637 3.9507 3.9507 4.1800 4.1800 4.2347 4.2347 4.5288 4.5288 4.6946 4.6946 5.0618 5.0618 5.2606 5.2606 5.4608 5.4608 5.5616 5.5616 5.6928 5.6928 5.9155 5.9155 6.1058 6.1058 6.4301 6.4301 6.4433 6.4433 6.6413 6.6413 10.8610 10.8610 11.0970 11.0970 11.3811 11.3811 11.8340 11.8340 11.9398 11.9398 12.1276 12.1276 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 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 0.4046-0.2632 ( 5655 PWs) bands (ev): -10.5125 -10.5125 -10.0391 -10.0391 -9.7376 -9.7376 -9.6011 -9.6011 -9.3987 -9.3987 -9.2296 -9.2296 -9.1639 -9.1639 -9.0081 -9.0081 2.0673 2.0673 2.1697 2.1697 2.3593 2.3593 2.4945 2.4945 2.7110 2.7110 3.1337 3.1337 3.3133 3.3133 3.6477 3.6477 3.8329 3.8329 3.9686 3.9686 4.1434 4.1434 4.3428 4.3428 4.5109 4.5109 4.6431 4.6431 5.1649 5.1649 5.2955 5.2955 5.3775 5.3775 5.5757 5.5757 5.9224 5.9224 6.0066 6.0066 6.2964 6.2964 6.4088 6.4088 6.5297 6.5297 6.7763 6.7763 10.9273 10.9273 11.0288 11.0288 11.3413 11.3413 11.6132 11.6132 11.8055 11.8055 12.2560 12.2560 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 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 ( 5666 PWs) bands (ev): -10.5156 -10.5156 -10.1565 -10.1565 -9.5891 -9.5891 -9.5335 -9.5335 -9.4274 -9.4274 -9.3081 -9.3081 -9.1238 -9.1238 -9.0577 -9.0577 2.0425 2.0425 2.0633 2.0633 2.4919 2.4919 2.5383 2.5383 2.6187 2.6187 2.9138 2.9138 3.0820 3.0820 3.4131 3.4131 3.4902 3.4902 3.8145 3.8145 4.0907 4.0907 4.3463 4.3463 5.0071 5.0071 5.1538 5.1538 5.2663 5.2663 5.3220 5.3220 5.5900 5.5900 5.6922 5.6922 6.0539 6.0539 6.1284 6.1284 6.3663 6.3663 6.3966 6.3966 6.5920 6.5920 6.6535 6.6535 11.0520 11.0520 11.3790 11.3790 11.6811 11.6811 11.8843 11.8843 11.9713 11.9713 12.1158 12.1158 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 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 0.1984 ( 5650 PWs) bands (ev): -10.4524 -10.4524 -10.1399 -10.1399 -9.6668 -9.6668 -9.6176 -9.6176 -9.3571 -9.3571 -9.2766 -9.2766 -9.1386 -9.1386 -9.0743 -9.0743 2.1392 2.1392 2.1770 2.1770 2.3685 2.3685 2.6066 2.6066 2.8328 2.8328 2.9243 2.9243 3.1613 3.1613 3.5085 3.5085 3.5565 3.5565 3.7685 3.7685 4.0653 4.0653 4.2901 4.2901 4.9024 4.9024 4.9343 4.9343 5.2719 5.2719 5.3060 5.3060 5.5802 5.5802 5.6975 5.6975 6.0243 6.0243 6.0869 6.0869 6.1623 6.1623 6.2936 6.2936 6.5185 6.5185 6.6482 6.6482 11.0802 11.0802 11.3938 11.3938 11.7229 11.7229 11.8010 11.8010 11.9571 11.9571 12.1170 12.1170 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 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 0.3969 ( 5648 PWs) bands (ev): -10.2936 -10.2936 -10.1492 -10.1492 -9.7738 -9.7738 -9.7356 -9.7356 -9.2698 -9.2698 -9.2357 -9.2357 -9.1639 -9.1639 -9.1201 -9.1201 2.2525 2.2525 2.3150 2.3150 2.5181 2.5181 2.7930 2.7930 2.9263 2.9263 3.0515 3.0515 3.1064 3.1064 3.2866 3.2866 3.8810 3.8810 3.9358 3.9358 4.1514 4.1514 4.3977 4.3977 4.4629 4.4629 4.7942 4.7942 4.9793 4.9793 5.2020 5.2020 5.4187 5.4187 5.6425 5.6425 5.8327 5.8327 5.9935 5.9935 6.2072 6.2072 6.3066 6.3066 6.3853 6.3853 6.5166 6.5166 11.2189 11.2189 11.4685 11.4685 11.6027 11.6027 11.7025 11.7025 11.7733 11.7733 11.9653 11.9653 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 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 0.2023-0.0324 ( 5673 PWs) bands (ev): -10.4853 -10.4853 -10.1698 -10.1698 -9.6117 -9.6117 -9.5670 -9.5670 -9.3739 -9.3739 -9.3433 -9.3433 -9.1084 -9.1084 -9.0476 -9.0476 2.0639 2.0639 2.1372 2.1372 2.5493 2.5493 2.5967 2.5967 2.7678 2.7678 2.9519 2.9519 3.0302 3.0302 3.5402 3.5402 3.7414 3.7414 3.9275 3.9275 4.0553 4.0553 4.2344 4.2344 4.7847 4.7847 4.9554 4.9554 5.0387 5.0387 5.4053 5.4053 5.4402 5.4402 5.7001 5.7001 5.8907 5.8907 6.0442 6.0442 6.2852 6.2852 6.3812 6.3812 6.5603 6.5603 6.6514 6.6514 11.0074 11.0074 11.1016 11.1016 11.6611 11.6611 11.7997 11.7997 11.9283 11.9283 12.1293 12.1293 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 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 0.2023 0.1660 ( 5670 PWs) bands (ev): -10.4702 -10.4702 -10.1814 -10.1814 -9.6540 -9.6540 -9.5312 -9.5312 -9.3922 -9.3922 -9.3478 -9.3478 -9.0938 -9.0938 -9.0445 -9.0445 2.0776 2.0776 2.2155 2.2155 2.4937 2.4937 2.6429 2.6429 2.8678 2.8678 2.9976 2.9976 3.2200 3.2200 3.4478 3.4478 3.7528 3.7528 3.9553 3.9553 4.0482 4.0482 4.2159 4.2159 4.7866 4.7866 4.9099 4.9099 5.1856 5.1856 5.2814 5.2814 5.4617 5.4617 5.6780 5.6780 5.7895 5.7895 6.1144 6.1144 6.2038 6.2038 6.2849 6.2849 6.3502 6.3502 6.5686 6.5686 11.1387 11.1387 11.3098 11.3098 11.6223 11.6223 11.6800 11.6800 11.8028 11.8028 11.9366 11.9366 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 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 0.2023 0.3645 ( 5658 PWs) bands (ev): -10.3571 -10.3571 -10.1785 -10.1785 -9.7779 -9.7779 -9.6390 -9.6390 -9.2964 -9.2964 -9.2832 -9.2832 -9.1217 -9.1217 -9.0780 -9.0780 2.1627 2.1627 2.4123 2.4123 2.5483 2.5483 2.7859 2.7859 3.0532 3.0532 3.1551 3.1551 3.1826 3.1826 3.4078 3.4078 3.7522 3.7522 3.9573 3.9573 3.9900 3.9900 4.4436 4.4436 4.5371 4.5371 4.8195 4.8195 5.1159 5.1159 5.2705 5.2705 5.4389 5.4389 5.5020 5.5020 5.7373 5.7373 5.8470 5.8470 6.0302 6.0302 6.1639 6.1639 6.3070 6.3070 6.5265 6.5265 11.1813 11.1813 11.4445 11.4445 11.5348 11.5348 11.6091 11.6091 11.8566 11.8566 12.0619 12.0619 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 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 0.2023-0.4293 ( 5655 PWs) bands (ev): -10.2695 -10.2695 -10.1923 -10.1923 -9.8135 -9.8135 -9.7120 -9.7120 -9.2388 -9.2388 -9.2107 -9.2107 -9.1663 -9.1663 -9.1309 -9.1309 2.2980 2.2980 2.5300 2.5300 2.6490 2.6490 2.7411 2.7411 2.8774 2.8774 2.9819 2.9819 3.1476 3.1476 3.2799 3.2799 3.8420 3.8420 4.0936 4.0936 4.2690 4.2690 4.3850 4.3850 4.6530 4.6530 4.7990 4.7990 4.8703 4.8703 5.0980 5.0980 5.1909 5.1909 5.6294 5.6294 5.7358 5.7358 5.9608 5.9608 6.0291 6.0291 6.1695 6.1695 6.4078 6.4078 6.4172 6.4172 11.0589 11.0589 11.3311 11.3311 11.5859 11.5859 11.7148 11.7148 11.8496 11.8496 12.1718 12.1718 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 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 0.2023-0.2308 ( 5659 PWs) bands (ev): -10.3966 -10.3966 -10.1485 -10.1485 -9.7193 -9.7193 -9.6706 -9.6706 -9.2910 -9.2910 -9.2479 -9.2479 -9.1584 -9.1584 -9.0864 -9.0864 2.2457 2.2457 2.2681 2.2681 2.4593 2.4593 2.7457 2.7457 2.8618 2.8618 2.9683 2.9683 3.0255 3.0255 3.4477 3.4477 3.8182 3.8182 3.9075 3.9075 4.0625 4.0625 4.4398 4.4398 4.6713 4.6713 4.7903 4.7903 4.9804 4.9804 5.1902 5.1902 5.4474 5.4474 5.6747 5.6747 5.9285 5.9285 6.0009 6.0009 6.1374 6.1374 6.2879 6.2879 6.4734 6.4734 6.5846 6.5846 11.0049 11.0049 11.1104 11.1104 11.7069 11.7069 11.7771 11.7771 11.9471 11.9471 12.2032 12.2033 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 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 0.4046-0.0648 ( 5673 PWs) bands (ev): -10.4290 -10.4290 -10.1948 -10.1948 -9.6729 -9.6729 -9.5637 -9.5637 -9.4024 -9.4024 -9.3133 -9.3133 -9.0864 -9.0864 -9.0369 -9.0369 2.2123 2.2123 2.2509 2.2509 2.6068 2.6068 2.6196 2.6196 2.8908 2.8908 3.1855 3.1855 3.2366 3.2366 3.5848 3.5848 3.7622 3.7622 3.8653 3.8653 4.2490 4.2490 4.3470 4.3470 4.4915 4.4915 4.7767 4.7767 4.9347 4.9347 5.2522 5.2522 5.2984 5.2984 5.4345 5.4345 5.6092 5.6092 5.9116 5.9116 6.1546 6.1546 6.2528 6.2528 6.5283 6.5283 6.6193 6.6193 10.9051 10.9051 10.9707 10.9707 11.4334 11.4334 11.8015 11.8015 12.0324 12.0324 12.2454 12.2454 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 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 0.4046 0.1336 ( 5677 PWs) bands (ev): -10.4272 -10.4272 -10.2163 -10.2163 -9.6818 -9.6818 -9.5878 -9.5878 -9.3740 -9.3740 -9.2901 -9.2901 -9.0830 -9.0830 -9.0454 -9.0454 2.2559 2.2559 2.3198 2.3198 2.5829 2.5829 2.6708 2.6708 3.0796 3.0796 3.0979 3.0979 3.1720 3.1720 3.4744 3.4744 3.8127 3.8127 3.9564 3.9564 4.2024 4.2024 4.4771 4.4771 4.5813 4.5813 4.7697 4.7697 5.1154 5.1154 5.1394 5.1394 5.2781 5.2781 5.3728 5.3728 5.5873 5.5873 5.9429 5.9429 6.1804 6.1804 6.1928 6.1928 6.3025 6.3025 6.3961 6.3961 10.9712 10.9712 11.1085 11.1085 11.4714 11.4714 11.7464 11.7464 11.8954 11.8954 12.1610 12.1610 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 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 0.4046 0.3321 ( 5681 PWs) bands (ev): -10.3621 -10.3621 -10.2484 -10.2484 -9.7434 -9.7434 -9.6704 -9.6704 -9.2645 -9.2645 -9.2212 -9.2212 -9.1197 -9.1197 -9.0881 -9.0881 2.2672 2.2672 2.4017 2.4017 2.7848 2.7848 2.8569 2.8569 3.1191 3.1191 3.1328 3.1328 3.3014 3.3014 3.3439 3.3439 3.8827 3.8827 3.9459 3.9459 4.1769 4.1769 4.3859 4.3859 4.5804 4.5804 4.8288 4.8288 5.0549 5.0549 5.1621 5.1621 5.2016 5.2016 5.4507 5.4507 5.6090 5.6090 5.7674 5.7674 5.8868 5.8868 6.0432 6.0432 6.2301 6.2301 6.3255 6.3255 11.1971 11.1971 11.3042 11.3042 11.5043 11.5043 11.5956 11.5956 11.8592 11.8592 12.0130 12.0130 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 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 0.4046-0.4617 ( 5667 PWs) bands (ev): -10.3100 -10.3100 -10.2577 -10.2577 -9.7670 -9.7670 -9.7069 -9.7069 -9.2056 -9.2056 -9.1834 -9.1834 -9.1658 -9.1658 -9.1227 -9.1227 2.3670 2.3670 2.4771 2.4771 2.7331 2.7331 2.9327 2.9327 2.9800 2.9800 3.1323 3.1323 3.2211 3.2211 3.2925 3.2925 3.7951 3.7951 4.0506 4.0506 4.2922 4.2922 4.4461 4.4461 4.6222 4.6222 4.8777 4.8777 4.9795 4.9795 4.9992 4.9992 5.2708 5.2708 5.4579 5.4579 5.5552 5.5552 5.7540 5.7540 5.8226 5.8226 5.9783 5.9783 6.2714 6.2714 6.3679 6.3679 11.0246 11.0246 11.2793 11.2793 11.5860 11.5860 11.7906 11.7906 11.9148 11.9148 11.9969 11.9969 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 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 0.4046-0.2632 ( 5677 PWs) bands (ev): -10.3771 -10.3771 -10.1995 -10.1995 -9.7271 -9.7271 -9.6607 -9.6607 -9.2995 -9.2995 -9.2565 -9.2565 -9.1202 -9.1202 -9.0673 -9.0673 2.3456 2.3456 2.3788 2.3788 2.5735 2.5735 2.7665 2.7665 2.9007 2.9007 3.0806 3.0806 3.2955 3.2955 3.4196 3.4196 3.7127 3.7127 3.9513 3.9513 4.3623 4.3623 4.4216 4.4216 4.4952 4.4952 4.8249 4.8249 4.9787 4.9787 5.1546 5.1546 5.2550 5.2550 5.4740 5.4740 5.6004 5.6004 5.7023 5.7023 6.1296 6.1296 6.1999 6.1999 6.3639 6.3639 6.4869 6.4869 10.9376 10.9376 11.0224 11.0224 11.5414 11.5414 11.7724 11.7724 11.9841 11.9841 12.2528 12.2528 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 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 9.5123 ev ! total energy = -299.21045099 Ry Harris-Foulkes estimate = -299.21045099 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.90051341 Ry hartree contribution = 81.98543791 Ry xc contribution = -86.59799848 Ry ewald contribution = -223.69737701 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 47 iterations Writing output data file ZrO2.save init_run : 3.62s CPU 3.74s WALL ( 1 calls) electrons : 330.76s CPU 335.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.44s CPU 3.54s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 288.64s CPU 292.82s WALL ( 47 calls) sum_band : 40.96s CPU 41.49s WALL ( 47 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 48 calls) v_h : 0.01s CPU 0.02s WALL ( 48 calls) v_xc : 0.22s CPU 0.21s WALL ( 48 calls) newd : 0.55s CPU 0.56s WALL ( 48 calls) mix_rho : 0.22s CPU 0.21s WALL ( 47 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.94s WALL ( 3705 calls) cegterg : 281.27s CPU 284.65s WALL ( 1833 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.46s WALL ( 1833 calls) addusdens : 0.37s CPU 0.37s WALL ( 47 calls) Called by *egterg: h_psi : 182.62s CPU 185.21s WALL ( 6176 calls) s_psi : 8.88s CPU 8.96s WALL ( 6176 calls) g_psi : 0.44s CPU 0.42s WALL ( 4304 calls) cdiaghg : 58.65s CPU 59.37s WALL ( 6137 calls) cegterg:over : 11.18s CPU 11.21s WALL ( 4304 calls) cegterg:upda : 7.80s CPU 7.90s WALL ( 4304 calls) cegterg:last : 4.28s CPU 4.38s WALL ( 2037 calls) cdiaghg:chol : 3.50s CPU 3.55s WALL ( 6137 calls) cdiaghg:inve : 2.18s CPU 2.25s WALL ( 6137 calls) cdiaghg:para : 4.22s CPU 4.23s WALL ( 12274 calls) Called by h_psi: h_psi:vloc : 158.55s CPU 160.94s WALL ( 6176 calls) h_psi:vnl : 23.08s CPU 23.29s WALL ( 6176 calls) add_vuspsi : 10.23s CPU 10.27s WALL ( 6176 calls) General routines calbec : 17.72s CPU 17.97s WALL ( 8009 calls) fft : 0.44s CPU 0.46s WALL ( 1472 calls) ffts : 0.10s CPU 0.09s WALL ( 380 calls) fftw : 178.40s CPU 180.63s WALL ( 1700140 calls) interpolate : 0.23s CPU 0.22s WALL ( 380 calls) Parallel routines fft_scatter : 61.89s CPU 63.12s WALL ( 1701992 calls) PWSCF : 5m37.78s CPU 5m44.21s WALL This run was terminated on: 21: 2:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=