Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:25 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 78 48 13 2632 1257 195 Max 79 49 14 2635 1286 200 Sum 2825 1737 497 94791 45915 7127 bravais-lattice index = 14 lattice parameter (alat) = 11.5842 a.u. unit-cell volume = 962.6342 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 11.584153 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.578324 celldm(5)= 0.578324 celldm(6)= 0.578324 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.578324 0.815807 0.000000 ) a(3) = ( 0.578324 0.298925 0.759068 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.708898 -0.482719 ) b(2) = ( 0.000000 1.225780 -0.482719 ) b(3) = ( 0.000000 0.000000 1.317404 ) 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) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 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 0.2634809), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5269617), wk = 0.0160000 k( 4) = ( 0.0000000 0.2451560 -0.0965438), wk = 0.0160000 k( 5) = ( 0.0000000 0.2451560 0.1669371), wk = 0.0160000 k( 6) = ( 0.0000000 0.2451560 0.4304180), wk = 0.0160000 k( 7) = ( 0.0000000 0.2451560 -0.6235055), wk = 0.0160000 k( 8) = ( 0.0000000 0.2451560 -0.3600246), wk = 0.0160000 k( 9) = ( 0.0000000 0.4903120 -0.1930875), wk = 0.0160000 k( 10) = ( 0.0000000 0.4903120 0.0703933), wk = 0.0160000 k( 11) = ( 0.0000000 0.4903120 0.3338742), wk = 0.0160000 k( 12) = ( 0.0000000 0.4903120 -0.7200492), wk = 0.0160000 k( 13) = ( 0.0000000 0.4903120 -0.4565684), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1417796 -0.0965438), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1417796 0.1669371), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1417796 0.4304180), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1417796 -0.6235055), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1417796 -0.3600246), wk = 0.0160000 k( 19) = ( 0.2000000 0.1033764 -0.1930875), wk = 0.0160000 k( 20) = ( 0.2000000 0.1033764 0.0703933), wk = 0.0160000 k( 21) = ( 0.2000000 0.1033764 0.3338742), wk = 0.0160000 k( 22) = ( 0.2000000 0.1033764 -0.7200492), wk = 0.0160000 k( 23) = ( 0.2000000 0.1033764 -0.4565684), wk = 0.0160000 k( 24) = ( 0.2000000 0.3485324 -0.2896313), wk = 0.0160000 k( 25) = ( 0.2000000 0.3485324 -0.0261504), wk = 0.0160000 k( 26) = ( 0.2000000 0.3485324 0.2373304), wk = 0.0160000 k( 27) = ( 0.2000000 0.3485324 -0.8165930), wk = 0.0160000 k( 28) = ( 0.2000000 0.3485324 -0.5531121), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6320916 0.0965438), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6320916 0.3600246), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6320916 0.6235055), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6320916 -0.4304180), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6320916 -0.1669371), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3869356 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3869356 0.2634809), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3869356 0.5269617), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3869356 -0.5269617), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3869356 -0.2634809), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2835593 -0.1930875), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2835593 0.0703933), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2835593 0.3338742), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2835593 -0.7200492), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2835593 -0.4565684), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0384033 -0.2896313), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0384033 -0.0261504), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0384033 0.2373304), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0384033 -0.8165930), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0384033 -0.5531121), wk = 0.0160000 k( 49) = ( 0.4000000 0.2067527 -0.3861750), wk = 0.0160000 k( 50) = ( 0.4000000 0.2067527 -0.1226942), wk = 0.0160000 k( 51) = ( 0.4000000 0.2067527 0.1407867), wk = 0.0160000 k( 52) = ( 0.4000000 0.2067527 -0.9131367), wk = 0.0160000 k( 53) = ( 0.4000000 0.2067527 -0.6496559), wk = 0.0160000 k( 54) = ( 0.4000000 -0.7738713 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.7738713 0.2634809), wk = 0.0160000 k( 56) = ( 0.4000000 -0.7738713 0.5269617), wk = 0.0160000 k( 57) = ( 0.4000000 -0.7738713 -0.5269617), wk = 0.0160000 k( 58) = ( 0.4000000 -0.7738713 -0.2634809), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5287153 -0.0965438), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5287153 0.1669371), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5287153 0.4304180), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5287153 -0.6235055), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5287153 -0.3600246), wk = 0.0160000 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 = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 94791 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45915 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 330, 44) NL pseudopotentials 0.31 Mb ( 165, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2632) G-vector shells 0.02 Mb ( 2183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 330, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.98701, renormalised to 36.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 29.7 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 14.2 secs total energy = -123.68768579 Ry Harris-Foulkes estimate = -124.18036952 Ry estimated scf accuracy < 0.65617517 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 5.0 total cpu time spent up to now is 26.2 secs total energy = -123.65764768 Ry Harris-Foulkes estimate = -124.45174830 Ry estimated scf accuracy < 1.99924986 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.6 total cpu time spent up to now is 35.5 secs total energy = -124.05177878 Ry Harris-Foulkes estimate = -124.05976293 Ry estimated scf accuracy < 0.02152162 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-05, avg # of iterations = 4.0 total cpu time spent up to now is 45.1 secs total energy = -124.05936284 Ry Harris-Foulkes estimate = -124.05974521 Ry estimated scf accuracy < 0.00087515 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.43E-06, avg # of iterations = 5.7 total cpu time spent up to now is 58.0 secs total energy = -124.06002593 Ry Harris-Foulkes estimate = -124.06008401 Ry estimated scf accuracy < 0.00012674 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 6.1 total cpu time spent up to now is 68.2 secs total energy = -124.06006169 Ry Harris-Foulkes estimate = -124.06006628 Ry estimated scf accuracy < 0.00001433 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 4.9 total cpu time spent up to now is 80.0 secs total energy = -124.06007294 Ry Harris-Foulkes estimate = -124.06007425 Ry estimated scf accuracy < 0.00000363 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.8 total cpu time spent up to now is 89.4 secs total energy = -124.06007349 Ry Harris-Foulkes estimate = -124.06007446 Ry estimated scf accuracy < 0.00000284 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.2 total cpu time spent up to now is 95.1 secs total energy = -124.06007369 Ry Harris-Foulkes estimate = -124.06007380 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 4.8 total cpu time spent up to now is 106.9 secs total energy = -124.06007406 Ry Harris-Foulkes estimate = -124.06007409 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 1.1 total cpu time spent up to now is 112.6 secs total energy = -124.06007404 Ry Harris-Foulkes estimate = -124.06007406 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.9 total cpu time spent up to now is 119.7 secs total energy = -124.06007405 Ry Harris-Foulkes estimate = -124.06007406 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 5.1 total cpu time spent up to now is 131.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5723 PWs) bands (ev): -11.4268 -11.4268 -10.9905 -10.9905 2.0192 2.0192 2.0303 2.0303 2.1315 2.1315 3.0745 3.0745 3.3539 3.3539 3.3843 3.3843 4.6664 4.6664 7.6838 7.6838 7.9151 7.9151 7.9522 7.9522 8.0393 8.0393 8.6951 8.6951 9.1200 9.1200 9.1661 9.1661 9.2965 9.2965 9.2966 9.2966 9.4904 9.4904 9.8142 9.8142 9.8809 9.8809 9.9251 9.9251 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 0.0650 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2635 ( 5730 PWs) bands (ev): -11.3839 -11.3839 -11.0322 -11.0322 2.0843 2.0843 2.1278 2.1278 2.2578 2.2578 2.9819 2.9819 3.1812 3.1812 3.2080 3.2080 5.1266 5.1266 7.4366 7.4366 7.5004 7.5004 7.6749 7.6749 8.4758 8.4758 8.5803 8.5803 8.9187 8.9187 8.9985 8.9985 9.0379 9.0379 9.2151 9.2151 9.4278 9.4278 9.7546 9.7546 10.1099 10.1099 10.3979 10.3979 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 0.8732 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5270 ( 5734 PWs) bands (ev): -11.2739 -11.2739 -11.1403 -11.1403 2.3314 2.3314 2.4021 2.4021 2.5284 2.5284 2.7562 2.7562 2.7840 2.7840 2.8408 2.8408 6.1069 6.1069 6.9211 6.9211 7.3992 7.3992 7.7161 7.7161 7.9567 7.9567 8.0576 8.0576 8.4662 8.4662 8.5030 8.5030 8.8060 8.8060 8.9499 8.9499 10.1212 10.1212 10.1947 10.1947 10.3915 10.3915 10.5367 10.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452-0.0965 ( 5730 PWs) bands (ev): -11.3839 -11.3839 -11.0322 -11.0322 2.0843 2.0843 2.1278 2.1278 2.2578 2.2578 2.9819 2.9819 3.1812 3.1812 3.2080 3.2080 5.1266 5.1266 7.4366 7.4366 7.5004 7.5004 7.6749 7.6749 8.4758 8.4758 8.5803 8.5803 8.9187 8.9187 8.9985 8.9985 9.0379 9.0379 9.2151 9.2151 9.4278 9.4278 9.7546 9.7547 10.1099 10.1099 10.3979 10.3979 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 0.8732 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452 0.1669 ( 5729 PWs) bands (ev): -11.3747 -11.3747 -11.0404 -11.0404 1.9891 1.9891 2.1709 2.1709 2.3843 2.3843 2.8123 2.8123 3.1446 3.1446 3.3434 3.3434 5.2326 5.2326 7.3695 7.3695 7.5034 7.5034 7.8189 7.8189 8.1915 8.1915 8.4873 8.4873 8.9183 8.9183 8.9950 8.9950 9.1850 9.1850 9.2358 9.2358 9.5053 9.5053 9.5749 9.5749 10.1018 10.1018 10.2655 10.2655 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 0.0227 0.0227 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452 0.4304 ( 5745 PWs) bands (ev): -11.3003 -11.3003 -11.1118 -11.1118 2.0791 2.0791 2.3045 2.3045 2.4971 2.4971 2.7090 2.7090 2.9819 2.9819 3.1716 3.1716 5.9736 5.9736 7.0690 7.0690 7.4194 7.4194 7.6320 7.6320 7.9536 7.9536 8.1604 8.1604 8.4436 8.4436 8.6406 8.6406 8.8511 8.8511 9.1363 9.1363 9.8035 9.8035 10.0445 10.0445 10.1845 10.1845 10.3086 10.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452-0.6235 ( 5757 PWs) bands (ev): -11.2195 -11.2195 -11.1919 -11.1919 2.1931 2.1931 2.3895 2.3895 2.4994 2.4994 2.7326 2.7326 2.8220 2.8220 3.0461 3.0461 6.5702 6.5702 6.7847 6.7847 7.3429 7.3429 7.6431 7.6431 7.6864 7.6864 7.9254 7.9254 8.2018 8.2018 8.6327 8.6327 8.6709 8.6709 8.9730 8.9730 9.9859 9.9859 10.2396 10.2396 10.4451 10.4451 10.5344 10.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452-0.3600 ( 5746 PWs) bands (ev): -11.3234 -11.3234 -11.0904 -11.0904 2.0459 2.0459 2.3913 2.3913 2.4534 2.4534 2.8071 2.8071 2.8175 2.8175 3.2256 3.2256 5.7467 5.7467 7.1852 7.1852 7.2026 7.2026 7.6408 7.6408 8.1056 8.1056 8.3357 8.3357 8.4769 8.4769 8.7630 8.7630 8.9379 8.9379 9.0880 9.0880 9.8912 9.8912 10.0663 10.0663 10.3165 10.3165 10.5950 10.5951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4903-0.1931 ( 5734 PWs) bands (ev): -11.2739 -11.2739 -11.1403 -11.1403 2.3314 2.3314 2.4021 2.4021 2.5284 2.5284 2.7562 2.7562 2.7840 2.7840 2.8408 2.8408 6.1069 6.1069 6.9211 6.9211 7.3992 7.3992 7.7161 7.7161 7.9567 7.9567 8.0576 8.0576 8.4662 8.4662 8.5030 8.5030 8.8060 8.8060 8.9499 8.9499 10.1212 10.1212 10.1947 10.1947 10.3915 10.3915 10.5367 10.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4903 0.0704 ( 5745 PWs) bands (ev): -11.3003 -11.3003 -11.1118 -11.1118 2.0791 2.0791 2.3045 2.3045 2.4971 2.4971 2.7090 2.7090 2.9819 2.9819 3.1716 3.1716 5.9736 5.9736 7.0690 7.0690 7.4194 7.4194 7.6320 7.6320 7.9536 7.9536 8.1604 8.1604 8.4436 8.4436 8.6406 8.6406 8.8511 8.8511 9.1363 9.1363 9.8035 9.8035 10.0445 10.0445 10.1845 10.1845 10.3085 10.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4903 0.3339 ( 5748 PWs) bands (ev): -11.2888 -11.2888 -11.1191 -11.1191 1.9528 1.9528 2.2717 2.2717 2.3075 2.3075 2.9421 2.9421 3.0536 3.0536 3.3251 3.3251 6.3600 6.3600 6.9899 6.9899 7.1218 7.1218 7.7659 7.7659 7.9921 7.9921 8.0947 8.0947 8.3329 8.3329 8.4690 8.4690 8.7788 8.7788 9.1253 9.1253 9.3884 9.3884 9.9450 9.9450 10.3225 10.3225 10.4007 10.4007 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4903-0.7200 ( 5756 PWs) bands (ev): -11.2477 -11.2477 -11.1598 -11.1598 2.0450 2.0450 2.1866 2.1866 2.3737 2.3737 2.9522 2.9522 3.0438 3.0438 3.2072 3.2072 6.8132 6.8132 6.9571 6.9571 6.9791 6.9791 7.6228 7.6228 7.7592 7.7592 8.0358 8.0358 8.1397 8.1397 8.4570 8.4570 8.6371 8.6371 9.1046 9.1046 9.5478 9.5478 9.8736 9.8736 10.4395 10.4395 10.5103 10.5103 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4903-0.4566 ( 5757 PWs) bands (ev): -11.2195 -11.2195 -11.1919 -11.1919 2.1931 2.1931 2.3895 2.3895 2.4994 2.4994 2.7326 2.7326 2.8220 2.8220 3.0461 3.0461 6.5702 6.5702 6.7847 6.7847 7.3428 7.3428 7.6431 7.6431 7.6864 7.6864 7.9254 7.9254 8.2018 8.2018 8.6327 8.6327 8.6709 8.6709 8.9730 8.9730 9.9859 9.9859 10.2396 10.2396 10.4451 10.4452 10.5344 10.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1418-0.0965 ( 5730 PWs) bands (ev): -11.3839 -11.3839 -11.0322 -11.0322 2.0843 2.0843 2.1278 2.1278 2.2578 2.2578 2.9819 2.9819 3.1812 3.1812 3.2080 3.2080 5.1266 5.1266 7.4366 7.4366 7.5004 7.5004 7.6749 7.6749 8.4758 8.4758 8.5803 8.5803 8.9187 8.9187 8.9985 8.9985 9.0379 9.0379 9.2151 9.2151 9.4278 9.4278 9.7546 9.7546 10.1099 10.1099 10.3979 10.3979 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 0.8732 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1418 0.1669 ( 5729 PWs) bands (ev): -11.3747 -11.3747 -11.0404 -11.0404 1.9891 1.9891 2.1709 2.1709 2.3843 2.3843 2.8123 2.8123 3.1446 3.1446 3.3434 3.3434 5.2326 5.2326 7.3695 7.3695 7.5034 7.5034 7.8189 7.8189 8.1915 8.1915 8.4873 8.4873 8.9183 8.9183 8.9950 8.9950 9.1850 9.1850 9.2358 9.2358 9.5053 9.5053 9.5749 9.5749 10.1018 10.1018 10.2655 10.2655 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 0.0227 0.0227 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1418 0.4304 ( 5745 PWs) bands (ev): -11.3003 -11.3003 -11.1118 -11.1118 2.0791 2.0791 2.3046 2.3046 2.4971 2.4971 2.7090 2.7090 2.9819 2.9819 3.1716 3.1716 5.9736 5.9736 7.0690 7.0690 7.4194 7.4194 7.6320 7.6320 7.9536 7.9536 8.1604 8.1604 8.4436 8.4436 8.6406 8.6406 8.8511 8.8511 9.1363 9.1363 9.8035 9.8035 10.0445 10.0445 10.1845 10.1845 10.3085 10.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1418-0.6235 ( 5757 PWs) bands (ev): -11.2195 -11.2195 -11.1919 -11.1919 2.1931 2.1931 2.3895 2.3895 2.4994 2.4994 2.7326 2.7326 2.8220 2.8220 3.0461 3.0461 6.5702 6.5702 6.7847 6.7847 7.3429 7.3429 7.6431 7.6431 7.6864 7.6864 7.9254 7.9254 8.2018 8.2018 8.6327 8.6327 8.6709 8.6709 8.9730 8.9730 9.9859 9.9859 10.2396 10.2396 10.4452 10.4452 10.5344 10.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1418-0.3600 ( 5746 PWs) bands (ev): -11.3234 -11.3234 -11.0904 -11.0904 2.0458 2.0458 2.3913 2.3913 2.4534 2.4534 2.8071 2.8071 2.8175 2.8175 3.2256 3.2256 5.7467 5.7467 7.1852 7.1852 7.2026 7.2026 7.6408 7.6408 8.1056 8.1056 8.3356 8.3356 8.4769 8.4769 8.7630 8.7630 8.9379 8.9379 9.0880 9.0880 9.8911 9.8912 10.0663 10.0663 10.3165 10.3165 10.5952 10.5956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1034-0.1931 ( 5729 PWs) bands (ev): -11.3747 -11.3747 -11.0404 -11.0404 1.9891 1.9891 2.1709 2.1709 2.3843 2.3843 2.8123 2.8123 3.1446 3.1446 3.3434 3.3434 5.2326 5.2326 7.3695 7.3695 7.5034 7.5034 7.8189 7.8189 8.1915 8.1915 8.4873 8.4873 8.9183 8.9183 8.9950 8.9950 9.1850 9.1850 9.2358 9.2358 9.5053 9.5053 9.5749 9.5749 10.1018 10.1018 10.2655 10.2655 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 0.0227 0.0227 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1034 0.0704 ( 5722 PWs) bands (ev): -11.3847 -11.3847 -11.0319 -11.0319 2.1313 2.1313 2.1386 2.1386 2.2023 2.2023 2.9115 2.9115 3.2039 3.2039 3.2301 3.2301 5.0843 5.0843 7.6795 7.6795 7.9245 7.9245 7.9391 7.9391 7.9696 7.9696 8.3578 8.3578 8.8275 8.8275 8.8698 8.8698 9.2736 9.2736 9.4938 9.4938 9.5099 9.5099 9.7744 9.7744 9.8275 9.8275 9.8755 9.8755 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 0.0511 0.0511 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1034 0.3339 ( 5748 PWs) bands (ev): -11.3246 -11.3246 -11.0898 -11.0898 2.1008 2.1008 2.3901 2.3901 2.4142 2.4142 2.7655 2.7655 2.8384 2.8384 3.2096 3.2096 5.6477 5.6477 7.4811 7.4811 7.6155 7.6155 7.6662 7.6662 8.0733 8.0733 8.2316 8.2316 8.4590 8.4590 8.6515 8.6515 8.9984 8.9984 9.4977 9.4977 9.6529 9.6529 9.8373 9.8373 9.9041 9.9041 9.9644 9.9645 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 0.0389 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1034-0.7200 ( 5738 PWs) bands (ev): -11.2204 -11.2204 -11.1911 -11.1911 2.2183 2.2183 2.3578 2.3578 2.5767 2.5767 2.7526 2.7526 2.7663 2.7663 3.0105 3.0105 6.5097 6.5097 6.9186 6.9186 7.4501 7.4501 7.5423 7.5423 7.8709 7.8709 7.9388 7.9388 8.1636 8.1636 8.4680 8.4680 8.6692 8.6692 9.2431 9.2431 9.7999 9.7999 9.8855 9.8855 10.4560 10.4560 10.4901 10.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1034-0.4566 ( 5742 PWs) bands (ev): -11.2997 -11.2997 -11.1123 -11.1123 2.0423 2.0423 2.3519 2.3519 2.4867 2.4867 2.6954 2.6954 3.0179 3.0179 3.1583 3.1583 6.0536 6.0536 7.0612 7.0612 7.1437 7.1437 7.6437 7.6437 7.9088 7.9088 8.4211 8.4211 8.5043 8.5043 8.5903 8.5903 8.6925 8.6925 9.1021 9.1021 9.8185 9.8185 9.8930 9.8930 10.4853 10.4853 10.5258 10.5258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3485-0.2896 ( 5745 PWs) bands (ev): -11.3003 -11.3003 -11.1118 -11.1118 2.0791 2.0791 2.3046 2.3046 2.4971 2.4971 2.7090 2.7090 2.9819 2.9819 3.1716 3.1716 5.9736 5.9736 7.0690 7.0690 7.4194 7.4194 7.6320 7.6320 7.9536 7.9536 8.1604 8.1604 8.4436 8.4436 8.6406 8.6406 8.8511 8.8511 9.1363 9.1363 9.8035 9.8035 10.0445 10.0445 10.1845 10.1845 10.3086 10.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3485-0.0262 ( 5748 PWs) bands (ev): -11.3246 -11.3246 -11.0898 -11.0898 2.1008 2.1008 2.3901 2.3901 2.4142 2.4142 2.7655 2.7655 2.8384 2.8384 3.2096 3.2096 5.6477 5.6477 7.4811 7.4811 7.6155 7.6155 7.6662 7.6662 8.0733 8.0733 8.2316 8.2316 8.4590 8.4590 8.6515 8.6515 8.9984 8.9984 9.4978 9.4978 9.6529 9.6529 9.8373 9.8373 9.9041 9.9041 9.9644 9.9644 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 0.0388 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3485 0.2373 ( 5742 PWs) bands (ev): -11.3009 -11.3009 -11.1117 -11.1117 2.1165 2.1165 2.2818 2.2818 2.4955 2.4955 2.6948 2.6948 2.9476 2.9476 3.1873 3.1873 5.9250 5.9250 7.3978 7.3978 7.5882 7.5882 7.6509 7.6509 8.0068 8.0068 8.0801 8.0801 8.4846 8.4846 8.6325 8.6325 8.8044 8.8044 9.4434 9.4434 9.6122 9.6122 9.8124 9.8124 9.8893 9.8893 10.0657 10.0657 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 0.6872 0.6872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3485-0.8166 ( 5765 PWs) bands (ev): -11.2408 -11.2408 -11.1685 -11.1685 2.1082 2.1082 2.2412 2.2412 2.4822 2.4822 2.7664 2.7664 2.9948 2.9948 3.1614 3.1614 6.5719 6.5719 7.1928 7.1928 7.2388 7.2388 7.5421 7.5421 7.7755 7.7755 8.0222 8.0222 8.1619 8.1619 8.5660 8.5660 8.6173 8.6173 9.1065 9.1065 9.6462 9.6462 9.8228 9.8228 10.3028 10.3028 10.3684 10.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3485-0.5531 ( 5758 PWs) bands (ev): -11.2401 -11.2401 -11.1689 -11.1689 2.0797 2.0797 2.2235 2.2235 2.5145 2.5145 2.7541 2.7541 3.0176 3.0176 3.1727 3.1727 6.6545 6.6545 6.9608 6.9608 7.1720 7.1720 7.4848 7.4848 7.7329 7.7329 7.9364 7.9364 8.3575 8.3575 8.5783 8.5783 8.7064 8.7064 8.7907 8.7907 9.8086 9.8086 9.9442 9.9442 10.5340 10.5341 10.6018 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6321 0.0965 ( 5757 PWs) bands (ev): -11.2195 -11.2195 -11.1919 -11.1919 2.1931 2.1931 2.3895 2.3895 2.4994 2.4994 2.7326 2.7326 2.8220 2.8220 3.0461 3.0461 6.5702 6.5702 6.7847 6.7847 7.3428 7.3428 7.6431 7.6431 7.6864 7.6864 7.9254 7.9254 8.2018 8.2018 8.6327 8.6327 8.6709 8.6709 8.9730 8.9730 9.9859 9.9859 10.2396 10.2396 10.4452 10.4452 10.5344 10.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6321 0.3600 ( 5738 PWs) bands (ev): -11.2204 -11.2204 -11.1911 -11.1911 2.2182 2.2182 2.3578 2.3578 2.5767 2.5767 2.7526 2.7526 2.7663 2.7663 3.0105 3.0105 6.5097 6.5097 6.9186 6.9186 7.4501 7.4501 7.5423 7.5423 7.8709 7.8709 7.9388 7.9388 8.1636 8.1636 8.4680 8.4680 8.6692 8.6692 9.2431 9.2431 9.7999 9.7999 9.8856 9.8856 10.4560 10.4560 10.4901 10.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6321 0.6235 ( 5765 PWs) bands (ev): -11.2408 -11.2408 -11.1685 -11.1685 2.1082 2.1082 2.2412 2.2412 2.4822 2.4822 2.7664 2.7664 2.9948 2.9948 3.1614 3.1614 6.5719 6.5719 7.1928 7.1928 7.2388 7.2388 7.5421 7.5421 7.7755 7.7755 8.0222 8.0222 8.1619 8.1619 8.5660 8.5660 8.6173 8.6173 9.1065 9.1065 9.6462 9.6462 9.8228 9.8228 10.3028 10.3028 10.3684 10.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6321-0.4304 ( 5759 PWs) bands (ev): -11.2475 -11.2475 -11.1601 -11.1601 2.0550 2.0550 2.1859 2.1859 2.3892 2.3892 2.9499 2.9499 3.0386 3.0386 3.1912 3.1912 6.8812 6.8812 6.9797 6.9797 7.1332 7.1332 7.3867 7.3867 7.8805 7.8805 8.0428 8.0428 8.2640 8.2640 8.3652 8.3652 8.7736 8.7736 8.8621 8.8621 9.5796 9.5796 9.8943 9.8943 10.4228 10.4228 10.4602 10.4603 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6321-0.1669 ( 5758 PWs) bands (ev): -11.2401 -11.2401 -11.1689 -11.1689 2.0797 2.0797 2.2235 2.2235 2.5145 2.5145 2.7541 2.7541 3.0176 3.0176 3.1727 3.1727 6.6545 6.6545 6.9608 6.9608 7.1720 7.1720 7.4848 7.4848 7.7329 7.7329 7.9364 7.9364 8.3575 8.3575 8.5783 8.5783 8.7064 8.7064 8.7907 8.7907 9.8086 9.8086 9.9442 9.9442 10.5340 10.5341 10.6018 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3869-0.0000 ( 5746 PWs) bands (ev): -11.3234 -11.3234 -11.0904 -11.0904 2.0458 2.0458 2.3913 2.3913 2.4534 2.4534 2.8071 2.8071 2.8175 2.8175 3.2256 3.2256 5.7467 5.7467 7.1852 7.1852 7.2026 7.2026 7.6408 7.6408 8.1056 8.1056 8.3356 8.3356 8.4769 8.4769 8.7630 8.7630 8.9379 8.9379 9.0880 9.0880 9.8912 9.8912 10.0663 10.0663 10.3165 10.3165 10.5949 10.5949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3869 0.2635 ( 5742 PWs) bands (ev): -11.2997 -11.2997 -11.1123 -11.1123 2.0423 2.0423 2.3519 2.3519 2.4867 2.4867 2.6954 2.6954 3.0179 3.0179 3.1583 3.1583 6.0536 6.0536 7.0612 7.0612 7.1437 7.1437 7.6438 7.6438 7.9088 7.9088 8.4211 8.4211 8.5043 8.5043 8.5903 8.5903 8.6925 8.6925 9.1021 9.1021 9.8185 9.8185 9.8931 9.8931 10.4853 10.4853 10.5258 10.5259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3869 0.5270 ( 5758 PWs) bands (ev): -11.2401 -11.2401 -11.1689 -11.1689 2.0797 2.0797 2.2235 2.2235 2.5145 2.5145 2.7541 2.7541 3.0176 3.0176 3.1727 3.1727 6.6545 6.6545 6.9607 6.9607 7.1720 7.1720 7.4848 7.4848 7.7329 7.7329 7.9364 7.9364 8.3575 8.3575 8.5783 8.5783 8.7064 8.7064 8.7907 8.7907 9.8086 9.8086 9.9442 9.9442 10.5340 10.5340 10.6017 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3869-0.5270 ( 5758 PWs) bands (ev): -11.2401 -11.2401 -11.1689 -11.1689 2.0797 2.0797 2.2235 2.2235 2.5145 2.5145 2.7541 2.7541 3.0176 3.0176 3.1727 3.1727 6.6545 6.6545 6.9608 6.9608 7.1720 7.1720 7.4848 7.4848 7.7329 7.7329 7.9364 7.9364 8.3575 8.3575 8.5784 8.5784 8.7064 8.7064 8.7907 8.7907 9.8086 9.8086 9.9442 9.9442 10.5340 10.5340 10.6017 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3869-0.2635 ( 5742 PWs) bands (ev): -11.2997 -11.2997 -11.1123 -11.1123 2.0423 2.0423 2.3519 2.3519 2.4867 2.4867 2.6954 2.6954 3.0179 3.0179 3.1583 3.1583 6.0536 6.0536 7.0612 7.0612 7.1437 7.1437 7.6437 7.6437 7.9088 7.9088 8.4212 8.4212 8.5043 8.5043 8.5903 8.5903 8.6925 8.6925 9.1021 9.1021 9.8185 9.8185 9.8930 9.8930 10.4853 10.4853 10.5258 10.5258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2836-0.1931 ( 5734 PWs) bands (ev): -11.2739 -11.2739 -11.1403 -11.1403 2.3314 2.3314 2.4021 2.4021 2.5284 2.5284 2.7562 2.7562 2.7840 2.7840 2.8408 2.8408 6.1069 6.1069 6.9211 6.9211 7.3992 7.3992 7.7161 7.7161 7.9567 7.9567 8.0576 8.0576 8.4662 8.4662 8.5030 8.5030 8.8059 8.8059 8.9499 8.9499 10.1212 10.1212 10.1947 10.1947 10.3915 10.3915 10.5367 10.5368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2836 0.0704 ( 5745 PWs) bands (ev): -11.3003 -11.3003 -11.1118 -11.1118 2.0791 2.0791 2.3046 2.3046 2.4971 2.4971 2.7090 2.7090 2.9819 2.9819 3.1716 3.1716 5.9736 5.9736 7.0690 7.0690 7.4194 7.4194 7.6320 7.6320 7.9536 7.9536 8.1604 8.1604 8.4436 8.4436 8.6406 8.6406 8.8511 8.8511 9.1363 9.1363 9.8035 9.8035 10.0445 10.0445 10.1845 10.1845 10.3085 10.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2836 0.3339 ( 5748 PWs) bands (ev): -11.2888 -11.2888 -11.1191 -11.1191 1.9528 1.9528 2.2717 2.2717 2.3075 2.3075 2.9421 2.9421 3.0536 3.0536 3.3251 3.3251 6.3600 6.3600 6.9899 6.9899 7.1218 7.1218 7.7659 7.7659 7.9921 7.9921 8.0947 8.0947 8.3328 8.3328 8.4690 8.4690 8.7788 8.7788 9.1253 9.1253 9.3884 9.3884 9.9450 9.9450 10.3225 10.3225 10.4006 10.4007 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2836-0.7200 ( 5756 PWs) bands (ev): -11.2477 -11.2477 -11.1598 -11.1598 2.0450 2.0450 2.1866 2.1866 2.3737 2.3737 2.9522 2.9522 3.0438 3.0438 3.2072 3.2072 6.8132 6.8132 6.9571 6.9571 6.9791 6.9791 7.6228 7.6228 7.7592 7.7592 8.0358 8.0358 8.1397 8.1397 8.4570 8.4570 8.6371 8.6371 9.1046 9.1046 9.5479 9.5479 9.8736 9.8736 10.4395 10.4395 10.5103 10.5103 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2836-0.4566 ( 5757 PWs) bands (ev): -11.2195 -11.2195 -11.1919 -11.1919 2.1931 2.1931 2.3895 2.3895 2.4994 2.4994 2.7326 2.7326 2.8220 2.8220 3.0461 3.0461 6.5702 6.5702 6.7847 6.7847 7.3429 7.3429 7.6431 7.6431 7.6864 7.6864 7.9254 7.9254 8.2018 8.2018 8.6327 8.6327 8.6709 8.6709 8.9730 8.9730 9.9859 9.9859 10.2396 10.2396 10.4451 10.4452 10.5344 10.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0384-0.2896 ( 5745 PWs) bands (ev): -11.3003 -11.3003 -11.1118 -11.1118 2.0791 2.0791 2.3046 2.3046 2.4971 2.4971 2.7090 2.7090 2.9819 2.9819 3.1716 3.1716 5.9736 5.9736 7.0690 7.0690 7.4194 7.4194 7.6320 7.6320 7.9536 7.9536 8.1604 8.1604 8.4436 8.4436 8.6405 8.6405 8.8511 8.8511 9.1363 9.1363 9.8035 9.8035 10.0445 10.0445 10.1845 10.1845 10.3086 10.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0384-0.0262 ( 5748 PWs) bands (ev): -11.3246 -11.3246 -11.0898 -11.0898 2.1008 2.1008 2.3901 2.3901 2.4142 2.4142 2.7655 2.7655 2.8384 2.8384 3.2096 3.2096 5.6477 5.6477 7.4811 7.4811 7.6155 7.6155 7.6662 7.6662 8.0733 8.0733 8.2316 8.2316 8.4590 8.4590 8.6515 8.6515 8.9984 8.9984 9.4977 9.4977 9.6529 9.6529 9.8373 9.8373 9.9041 9.9041 9.9645 9.9645 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 0.0389 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0384 0.2373 ( 5742 PWs) bands (ev): -11.3009 -11.3009 -11.1117 -11.1117 2.1165 2.1165 2.2818 2.2818 2.4955 2.4955 2.6948 2.6948 2.9476 2.9476 3.1873 3.1873 5.9250 5.9250 7.3978 7.3978 7.5882 7.5882 7.6509 7.6509 8.0068 8.0068 8.0802 8.0802 8.4846 8.4846 8.6325 8.6325 8.8044 8.8044 9.4434 9.4434 9.6123 9.6123 9.8124 9.8124 9.8892 9.8892 10.0657 10.0657 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 0.6868 0.6868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0384-0.8166 ( 5765 PWs) bands (ev): -11.2408 -11.2408 -11.1685 -11.1685 2.1082 2.1082 2.2412 2.2412 2.4822 2.4822 2.7664 2.7664 2.9948 2.9948 3.1614 3.1614 6.5719 6.5719 7.1928 7.1928 7.2388 7.2388 7.5421 7.5421 7.7755 7.7755 8.0222 8.0222 8.1619 8.1619 8.5660 8.5660 8.6173 8.6173 9.1066 9.1066 9.6462 9.6462 9.8227 9.8228 10.3028 10.3028 10.3684 10.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0384-0.5531 ( 5758 PWs) bands (ev): -11.2401 -11.2401 -11.1689 -11.1689 2.0797 2.0797 2.2235 2.2235 2.5145 2.5145 2.7541 2.7541 3.0176 3.0176 3.1727 3.1727 6.6545 6.6545 6.9608 6.9608 7.1720 7.1720 7.4848 7.4848 7.7329 7.7329 7.9364 7.9364 8.3575 8.3575 8.5784 8.5784 8.7064 8.7064 8.7907 8.7907 9.8086 9.8086 9.9442 9.9442 10.5340 10.5340 10.6017 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2068-0.3862 ( 5748 PWs) bands (ev): -11.2888 -11.2888 -11.1191 -11.1191 1.9528 1.9528 2.2717 2.2717 2.3075 2.3075 2.9421 2.9421 3.0536 3.0536 3.3251 3.3251 6.3600 6.3600 6.9899 6.9899 7.1218 7.1218 7.7659 7.7659 7.9921 7.9921 8.0947 8.0947 8.3328 8.3328 8.4690 8.4690 8.7788 8.7788 9.1253 9.1253 9.3884 9.3884 9.9450 9.9450 10.3225 10.3225 10.4007 10.4007 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2068-0.1227 ( 5742 PWs) bands (ev): -11.3009 -11.3009 -11.1117 -11.1117 2.1165 2.1165 2.2818 2.2818 2.4955 2.4955 2.6948 2.6948 2.9476 2.9476 3.1873 3.1873 5.9250 5.9250 7.3978 7.3978 7.5882 7.5882 7.6509 7.6509 8.0068 8.0068 8.0802 8.0802 8.4846 8.4846 8.6325 8.6325 8.8044 8.8044 9.4434 9.4434 9.6122 9.6122 9.8124 9.8124 9.8893 9.8893 10.0657 10.0657 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 0.6870 0.6870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2068 0.1408 ( 5728 PWs) bands (ev): -11.2751 -11.2751 -11.1404 -11.1404 2.3875 2.3875 2.4370 2.4370 2.4397 2.4397 2.6367 2.6367 2.8407 2.8407 2.8562 2.8562 6.0428 6.0428 7.1484 7.1484 7.8541 7.8541 7.9365 7.9365 8.0446 8.0446 8.0966 8.0966 8.3656 8.3656 8.4148 8.4148 9.1557 9.1557 9.4929 9.4929 9.6965 9.6965 9.7412 9.7412 9.7433 9.7433 9.7987 9.7987 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 0.0548 0.0548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2068-0.9131 ( 5739 PWs) bands (ev): -11.2204 -11.2204 -11.1918 -11.1918 2.2298 2.2298 2.4242 2.4242 2.4953 2.4953 2.6804 2.6804 2.8087 2.8087 3.0186 3.0186 6.5726 6.5726 6.8997 6.8997 7.6341 7.6341 7.6494 7.6494 8.0450 8.0450 8.0935 8.0935 8.2054 8.2054 8.2480 8.2480 8.9817 8.9817 9.1496 9.1496 9.7491 9.7491 9.8362 9.8362 9.9363 9.9363 10.0768 10.0768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2068-0.6497 ( 5759 PWs) bands (ev): -11.2475 -11.2475 -11.1601 -11.1601 2.0550 2.0550 2.1859 2.1859 2.3892 2.3892 2.9499 2.9499 3.0386 3.0386 3.1912 3.1912 6.8812 6.8812 6.9797 6.9797 7.1332 7.1332 7.3868 7.3868 7.8805 7.8805 8.0428 8.0428 8.2640 8.2640 8.3652 8.3652 8.7736 8.7736 8.8622 8.8622 9.5796 9.5796 9.8943 9.8943 10.4228 10.4228 10.4603 10.4604 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7739-0.0000 ( 5756 PWs) bands (ev): -11.2477 -11.2477 -11.1598 -11.1598 2.0450 2.0450 2.1866 2.1866 2.3737 2.3737 2.9522 2.9522 3.0438 3.0438 3.2072 3.2072 6.8132 6.8132 6.9571 6.9571 6.9791 6.9791 7.6228 7.6228 7.7592 7.7592 8.0358 8.0358 8.1397 8.1397 8.4570 8.4570 8.6371 8.6371 9.1046 9.1046 9.5479 9.5479 9.8736 9.8736 10.4395 10.4395 10.5103 10.5103 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7739 0.2635 ( 5765 PWs) bands (ev): -11.2408 -11.2408 -11.1685 -11.1685 2.1082 2.1082 2.2412 2.2412 2.4822 2.4822 2.7664 2.7664 2.9948 2.9948 3.1614 3.1614 6.5719 6.5719 7.1928 7.1928 7.2388 7.2388 7.5421 7.5421 7.7755 7.7755 8.0222 8.0222 8.1619 8.1619 8.5660 8.5660 8.6173 8.6173 9.1065 9.1065 9.6462 9.6462 9.8228 9.8228 10.3028 10.3028 10.3684 10.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7739 0.5270 ( 5739 PWs) bands (ev): -11.2204 -11.2204 -11.1918 -11.1918 2.2298 2.2298 2.4242 2.4242 2.4953 2.4953 2.6804 2.6804 2.8087 2.8087 3.0186 3.0186 6.5726 6.5726 6.8997 6.8997 7.6341 7.6341 7.6494 7.6494 8.0450 8.0450 8.0935 8.0935 8.2054 8.2054 8.2480 8.2480 8.9817 8.9817 9.1496 9.1496 9.7491 9.7491 9.8362 9.8362 9.9363 9.9363 10.0768 10.0768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7739-0.5270 ( 5739 PWs) bands (ev): -11.2204 -11.2204 -11.1918 -11.1918 2.2298 2.2298 2.4242 2.4242 2.4953 2.4953 2.6804 2.6804 2.8087 2.8087 3.0186 3.0186 6.5726 6.5726 6.8998 6.8998 7.6341 7.6341 7.6494 7.6494 8.0450 8.0450 8.0935 8.0935 8.2054 8.2054 8.2480 8.2480 8.9817 8.9817 9.1496 9.1496 9.7491 9.7491 9.8362 9.8362 9.9363 9.9363 10.0768 10.0768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7739-0.2635 ( 5765 PWs) bands (ev): -11.2408 -11.2408 -11.1685 -11.1685 2.1082 2.1082 2.2412 2.2412 2.4822 2.4822 2.7664 2.7664 2.9948 2.9948 3.1614 3.1614 6.5719 6.5719 7.1928 7.1928 7.2388 7.2388 7.5421 7.5421 7.7755 7.7755 8.0222 8.0222 8.1619 8.1619 8.5660 8.5660 8.6173 8.6173 9.1065 9.1065 9.6462 9.6462 9.8227 9.8227 10.3028 10.3028 10.3684 10.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5287-0.0965 ( 5757 PWs) bands (ev): -11.2195 -11.2195 -11.1919 -11.1919 2.1931 2.1931 2.3895 2.3895 2.4994 2.4994 2.7326 2.7326 2.8220 2.8220 3.0461 3.0461 6.5702 6.5702 6.7847 6.7847 7.3429 7.3429 7.6431 7.6431 7.6864 7.6864 7.9254 7.9254 8.2018 8.2018 8.6327 8.6327 8.6709 8.6709 8.9730 8.9730 9.9859 9.9859 10.2396 10.2396 10.4451 10.4452 10.5344 10.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5287 0.1669 ( 5758 PWs) bands (ev): -11.2401 -11.2401 -11.1689 -11.1689 2.0797 2.0797 2.2235 2.2235 2.5145 2.5145 2.7541 2.7541 3.0176 3.0176 3.1727 3.1727 6.6545 6.6545 6.9608 6.9608 7.1720 7.1720 7.4848 7.4848 7.7329 7.7329 7.9364 7.9364 8.3575 8.3575 8.5783 8.5783 8.7064 8.7064 8.7907 8.7907 9.8086 9.8086 9.9442 9.9442 10.5340 10.5340 10.6017 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5287 0.4304 ( 5759 PWs) bands (ev): -11.2475 -11.2475 -11.1601 -11.1601 2.0551 2.0551 2.1859 2.1859 2.3892 2.3892 2.9499 2.9499 3.0386 3.0386 3.1912 3.1912 6.8812 6.8812 6.9797 6.9797 7.1332 7.1332 7.3868 7.3868 7.8805 7.8805 8.0428 8.0428 8.2640 8.2640 8.3652 8.3652 8.7736 8.7736 8.8622 8.8622 9.5796 9.5796 9.8943 9.8943 10.4228 10.4228 10.4602 10.4603 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5287-0.6235 ( 5765 PWs) bands (ev): -11.2408 -11.2408 -11.1685 -11.1685 2.1082 2.1082 2.2412 2.2412 2.4822 2.4822 2.7664 2.7664 2.9948 2.9948 3.1614 3.1614 6.5719 6.5719 7.1928 7.1928 7.2388 7.2388 7.5421 7.5421 7.7755 7.7755 8.0222 8.0222 8.1619 8.1619 8.5660 8.5660 8.6173 8.6173 9.1066 9.1066 9.6462 9.6462 9.8227 9.8227 10.3028 10.3028 10.3684 10.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5287-0.3600 ( 5738 PWs) bands (ev): -11.2204 -11.2204 -11.1911 -11.1911 2.2183 2.2183 2.3578 2.3578 2.5767 2.5767 2.7526 2.7526 2.7663 2.7663 3.0105 3.0105 6.5097 6.5097 6.9186 6.9186 7.4501 7.4501 7.5423 7.5423 7.8709 7.8709 7.9388 7.9388 8.1636 8.1636 8.4680 8.4680 8.6692 8.6692 9.2431 9.2431 9.7999 9.7999 9.8855 9.8855 10.4560 10.4560 10.4901 10.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4541 ev ! total energy = -124.06007406 Ry Harris-Foulkes estimate = -124.06007406 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.08924475 Ry hartree contribution = 30.81250878 Ry xc contribution = -54.03464198 Ry ewald contribution = -88.74854854 Ry smearing contrib. (-TS) = -0.00014757 Ry convergence has been achieved in 13 iterations Writing output data file Zr3O.save init_run : 6.41s CPU 6.51s WALL ( 1 calls) electrons : 123.33s CPU 124.97s WALL ( 1 calls) Called by init_run: wfcinit : 6.04s CPU 6.11s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 109.84s CPU 111.29s WALL ( 13 calls) sum_band : 13.15s CPU 13.29s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 0.14s CPU 0.15s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.19s WALL ( 1701 calls) cegterg : 107.46s CPU 108.58s WALL ( 819 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.19s WALL ( 819 calls) addusdens : 0.10s CPU 0.10s WALL ( 13 calls) Called by *egterg: h_psi : 81.39s CPU 82.25s WALL ( 4171 calls) s_psi : 1.52s CPU 1.50s WALL ( 4171 calls) g_psi : 0.16s CPU 0.17s WALL ( 3289 calls) cdiaghg : 20.12s CPU 20.34s WALL ( 4108 calls) cegterg:over : 3.00s CPU 3.01s WALL ( 3289 calls) cegterg:upda : 2.82s CPU 2.80s WALL ( 3289 calls) cegterg:last : 1.42s CPU 1.35s WALL ( 1052 calls) cdiaghg:chol : 1.26s CPU 1.22s WALL ( 4108 calls) cdiaghg:inve : 0.57s CPU 0.60s WALL ( 4108 calls) cdiaghg:para : 1.17s CPU 1.21s WALL ( 8216 calls) Called by h_psi: h_psi:vloc : 75.30s CPU 76.06s WALL ( 4171 calls) h_psi:vnl : 5.88s CPU 5.97s WALL ( 4171 calls) add_vuspsi : 2.46s CPU 2.48s WALL ( 4171 calls) General routines calbec : 4.19s CPU 4.31s WALL ( 4990 calls) fft : 0.14s CPU 0.16s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 80.38s CPU 81.64s WALL ( 568180 calls) interpolate : 0.07s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 23.20s CPU 23.39s WALL ( 568706 calls) PWSCF : 2m13.08s CPU 2m16.84s WALL This run was terminated on: 21: 5:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=