Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 8 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 30 8 1513 1181 181 Max 36 31 9 1522 1195 188 Sum 1293 1103 317 54691 42689 6695 bravais-lattice index = 14 lattice parameter (alat) = 6.9466 a.u. unit-cell volume = 893.5389 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.946633 celldm(2)= 1.431991 celldm(3)= 1.983950 celldm(4)= 0.345953 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.431991 0.000000 ) a(3) = ( 0.000000 0.686354 1.861444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.698328 -0.257488 ) b(3) = ( 0.000000 0.000000 0.537217 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.1343043), wk = 0.0119048 k( 3) = ( 0.0000000 0.0000000 -0.2686086), wk = 0.0059524 k( 4) = ( 0.0000000 0.1163880 -0.0429147), wk = 0.0119048 k( 5) = ( 0.0000000 0.1163880 0.0913896), wk = 0.0119048 k( 6) = ( 0.0000000 0.1163880 -0.3115233), wk = 0.0119048 k( 7) = ( 0.0000000 0.1163880 -0.1772190), wk = 0.0119048 k( 8) = ( 0.0000000 0.2327761 -0.0858295), wk = 0.0119048 k( 9) = ( 0.0000000 0.2327761 0.0484748), wk = 0.0119048 k( 10) = ( 0.0000000 0.2327761 -0.3544381), wk = 0.0119048 k( 11) = ( 0.0000000 0.2327761 -0.2201338), wk = 0.0119048 k( 12) = ( 0.0000000 -0.3491641 0.1287442), wk = 0.0059524 k( 13) = ( 0.0000000 -0.3491641 0.2630485), wk = 0.0119048 k( 14) = ( 0.0000000 -0.3491641 -0.1398644), wk = 0.0059524 k( 15) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0119048 k( 16) = ( 0.1428571 -0.0000000 0.1343043), wk = 0.0238095 k( 17) = ( 0.1428571 -0.0000000 -0.2686086), wk = 0.0119048 k( 18) = ( 0.1428571 0.1163880 -0.0429147), wk = 0.0238095 k( 19) = ( 0.1428571 0.1163880 0.0913896), wk = 0.0238095 k( 20) = ( 0.1428571 0.1163880 -0.3115233), wk = 0.0238095 k( 21) = ( 0.1428571 0.1163880 -0.1772190), wk = 0.0238095 k( 22) = ( 0.1428571 0.2327761 -0.0858295), wk = 0.0238095 k( 23) = ( 0.1428571 0.2327761 0.0484748), wk = 0.0238095 k( 24) = ( 0.1428571 0.2327761 -0.3544381), wk = 0.0238095 k( 25) = ( 0.1428571 0.2327761 -0.2201338), wk = 0.0238095 k( 26) = ( 0.1428571 -0.3491641 0.1287442), wk = 0.0119048 k( 27) = ( 0.1428571 -0.3491641 0.2630485), wk = 0.0238095 k( 28) = ( 0.1428571 -0.3491641 -0.1398644), wk = 0.0119048 k( 29) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0119048 k( 30) = ( 0.2857143 -0.0000000 0.1343043), wk = 0.0238095 k( 31) = ( 0.2857143 -0.0000000 -0.2686086), wk = 0.0119048 k( 32) = ( 0.2857143 0.1163880 -0.0429147), wk = 0.0238095 k( 33) = ( 0.2857143 0.1163880 0.0913896), wk = 0.0238095 k( 34) = ( 0.2857143 0.1163880 -0.3115233), wk = 0.0238095 k( 35) = ( 0.2857143 0.1163880 -0.1772190), wk = 0.0238095 k( 36) = ( 0.2857143 0.2327761 -0.0858295), wk = 0.0238095 k( 37) = ( 0.2857143 0.2327761 0.0484748), wk = 0.0238095 k( 38) = ( 0.2857143 0.2327761 -0.3544381), wk = 0.0238095 k( 39) = ( 0.2857143 0.2327761 -0.2201338), wk = 0.0238095 k( 40) = ( 0.2857143 -0.3491641 0.1287442), wk = 0.0119048 k( 41) = ( 0.2857143 -0.3491641 0.2630485), wk = 0.0238095 k( 42) = ( 0.2857143 -0.3491641 -0.1398644), wk = 0.0119048 k( 43) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0119048 k( 44) = ( 0.4285714 -0.0000000 0.1343043), wk = 0.0238095 k( 45) = ( 0.4285714 -0.0000000 -0.2686086), wk = 0.0119048 k( 46) = ( 0.4285714 0.1163880 -0.0429147), wk = 0.0238095 k( 47) = ( 0.4285714 0.1163880 0.0913896), wk = 0.0238095 k( 48) = ( 0.4285714 0.1163880 -0.3115233), wk = 0.0238095 k( 49) = ( 0.4285714 0.1163880 -0.1772190), wk = 0.0238095 k( 50) = ( 0.4285714 0.2327761 -0.0858295), wk = 0.0238095 k( 51) = ( 0.4285714 0.2327761 0.0484748), wk = 0.0238095 k( 52) = ( 0.4285714 0.2327761 -0.3544381), wk = 0.0238095 k( 53) = ( 0.4285714 0.2327761 -0.2201338), wk = 0.0238095 k( 54) = ( 0.4285714 -0.3491641 0.1287442), wk = 0.0119048 k( 55) = ( 0.4285714 -0.3491641 0.2630485), wk = 0.0238095 k( 56) = ( 0.4285714 -0.3491641 -0.1398644), wk = 0.0119048 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0119048 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0059524 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0119048 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0119048 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0119048 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0119048 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0119048 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0119048 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0119048 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0119048 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0059524 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0059524 k( 15) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0119048 k( 16) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0238095 k( 17) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0119048 k( 18) = ( 0.1428571 0.1666667 0.0000000), wk = 0.0238095 k( 19) = ( 0.1428571 0.1666667 0.2500000), wk = 0.0238095 k( 20) = ( 0.1428571 0.1666667 -0.5000000), wk = 0.0238095 k( 21) = ( 0.1428571 0.1666667 -0.2500000), wk = 0.0238095 k( 22) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0238095 k( 23) = ( 0.1428571 0.3333333 0.2500000), wk = 0.0238095 k( 24) = ( 0.1428571 0.3333333 -0.5000000), wk = 0.0238095 k( 25) = ( 0.1428571 0.3333333 -0.2500000), wk = 0.0238095 k( 26) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0119048 k( 27) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0238095 k( 28) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0119048 k( 29) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0119048 k( 30) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0238095 k( 31) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0119048 k( 32) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0238095 k( 33) = ( 0.2857143 0.1666667 0.2500000), wk = 0.0238095 k( 34) = ( 0.2857143 0.1666667 -0.5000000), wk = 0.0238095 k( 35) = ( 0.2857143 0.1666667 -0.2500000), wk = 0.0238095 k( 36) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0238095 k( 37) = ( 0.2857143 0.3333333 0.2500000), wk = 0.0238095 k( 38) = ( 0.2857143 0.3333333 -0.5000000), wk = 0.0238095 k( 39) = ( 0.2857143 0.3333333 -0.2500000), wk = 0.0238095 k( 40) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0119048 k( 41) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0238095 k( 42) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0119048 k( 43) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0119048 k( 44) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0238095 k( 45) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0119048 k( 46) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0238095 k( 47) = ( 0.4285714 0.1666667 0.2500000), wk = 0.0238095 k( 48) = ( 0.4285714 0.1666667 -0.5000000), wk = 0.0238095 k( 49) = ( 0.4285714 0.1666667 -0.2500000), wk = 0.0238095 k( 50) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0238095 k( 51) = ( 0.4285714 0.3333333 0.2500000), wk = 0.0238095 k( 52) = ( 0.4285714 0.3333333 -0.5000000), wk = 0.0238095 k( 53) = ( 0.4285714 0.3333333 -0.2500000), wk = 0.0238095 k( 54) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0119048 k( 55) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0238095 k( 56) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0119048 Dense grid: 54691 G-vectors FFT dimensions: ( 36, 50, 72) Smooth grid: 42689 G-vectors FFT dimensions: ( 32, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 302, 56) NL pseudopotentials 0.46 Mb ( 151, 200) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 302, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.34 Mb ( 200, 2, 56) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 45.99052, renormalised to 46.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 13.9 secs total energy = -267.61138653 Ry Harris-Foulkes estimate = -269.13494631 Ry estimated scf accuracy < 1.77306743 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 9.0 total cpu time spent up to now is 29.4 secs total energy = -262.29537355 Ry Harris-Foulkes estimate = -279.23997232 Ry estimated scf accuracy < 123.56447811 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 5.2 total cpu time spent up to now is 40.9 secs total energy = -268.91318978 Ry Harris-Foulkes estimate = -268.97188349 Ry estimated scf accuracy < 0.35020547 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-04, avg # of iterations = 3.2 total cpu time spent up to now is 47.5 secs total energy = -268.94829340 Ry Harris-Foulkes estimate = -268.97885835 Ry estimated scf accuracy < 0.24698272 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 52.5 secs total energy = -268.93886711 Ry Harris-Foulkes estimate = -268.96006600 Ry estimated scf accuracy < 0.11482942 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 1.4 total cpu time spent up to now is 57.6 secs total energy = -268.94748693 Ry Harris-Foulkes estimate = -268.94923187 Ry estimated scf accuracy < 0.00512190 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.11E-05, avg # of iterations = 8.1 total cpu time spent up to now is 70.5 secs total energy = -268.95495620 Ry Harris-Foulkes estimate = -268.95685208 Ry estimated scf accuracy < 0.01832367 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.5 total cpu time spent up to now is 76.1 secs total energy = -268.95462780 Ry Harris-Foulkes estimate = -268.95534275 Ry estimated scf accuracy < 0.00503785 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 81.1 secs total energy = -268.95468652 Ry Harris-Foulkes estimate = -268.95485492 Ry estimated scf accuracy < 0.00120652 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 6.6 total cpu time spent up to now is 90.5 secs total energy = -268.95498050 Ry Harris-Foulkes estimate = -268.95498152 Ry estimated scf accuracy < 0.00010991 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 4.6 total cpu time spent up to now is 99.5 secs total energy = -268.95499548 Ry Harris-Foulkes estimate = -268.95502627 Ry estimated scf accuracy < 0.00029345 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 104.6 secs total energy = -268.95498650 Ry Harris-Foulkes estimate = -268.95500237 Ry estimated scf accuracy < 0.00007925 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 110.4 secs total energy = -268.95499583 Ry Harris-Foulkes estimate = -268.95499605 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 5.9 total cpu time spent up to now is 122.4 secs total energy = -268.95499862 Ry Harris-Foulkes estimate = -268.95499901 Ry estimated scf accuracy < 0.00000223 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.3 total cpu time spent up to now is 127.5 secs total energy = -268.95499859 Ry Harris-Foulkes estimate = -268.95499870 Ry estimated scf accuracy < 0.00000057 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.6 total cpu time spent up to now is 132.7 secs total energy = -268.95499863 Ry Harris-Foulkes estimate = -268.95499864 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.2 total cpu time spent up to now is 143.1 secs total energy = -268.95499867 Ry Harris-Foulkes estimate = -268.95499867 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 1.0 total cpu time spent up to now is 148.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -1.3657 -1.3657 -0.6211 -0.6211 5.0990 5.0990 5.1485 5.1485 6.2604 6.2604 6.3743 6.3743 6.5813 6.5813 6.9599 6.9599 7.2340 7.2340 7.6433 7.6433 7.9826 7.9826 8.0937 8.0937 8.2008 8.2008 8.2223 8.2223 8.5066 8.5066 8.7317 8.7317 8.8232 8.8232 8.9032 8.9032 9.0528 9.0528 10.2322 10.2322 10.3323 10.3323 10.3907 10.3907 10.5811 10.5811 11.3034 11.3034 11.5280 11.5280 11.7141 11.7141 11.7578 11.7578 12.5244 12.5244 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 0.9580 0.9580 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 0.1343 ( 5340 PWs) bands (ev): -1.2563 -1.2563 -0.7265 -0.7265 5.0436 5.0436 5.2707 5.2707 5.9551 5.9551 6.1272 6.1272 6.6297 6.6297 6.9512 6.9512 7.4850 7.4850 7.9208 7.9208 8.0355 8.0355 8.0945 8.0945 8.1348 8.1348 8.2151 8.2151 8.4615 8.4615 8.6130 8.6130 8.9350 8.9350 9.0525 9.0525 9.4134 9.4134 10.0818 10.0818 10.1495 10.1495 10.1946 10.1946 10.7134 10.7134 11.4624 11.4624 11.5114 11.5114 11.8290 11.8290 11.9721 11.9721 12.0447 12.0447 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2686 ( 5320 PWs) bands (ev): -1.0103 -1.0103 -0.9691 -0.9691 5.0518 5.0518 5.4255 5.4255 5.6218 5.6218 5.9268 5.9268 6.6881 6.6881 6.9357 6.9357 7.8660 7.8660 7.9965 7.9965 8.0327 8.0327 8.0411 8.0411 8.1539 8.1539 8.2820 8.2820 8.4143 8.4143 8.4647 8.4647 8.9147 8.9147 9.5306 9.5306 9.6372 9.6372 9.7329 9.7329 9.9365 9.9365 10.1246 10.1246 11.0952 11.0952 11.3399 11.3399 11.7258 11.7258 11.8535 11.8535 11.8866 11.8866 12.0769 12.0769 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 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 0.1164-0.0429 ( 5308 PWs) bands (ev): -1.2811 -1.2811 -0.6243 -0.6243 4.8464 4.8464 5.2708 5.2708 6.0819 6.0819 6.3932 6.3932 6.5956 6.5956 6.9589 6.9589 7.3288 7.3288 7.6360 7.6360 7.9381 7.9381 8.0621 8.0621 8.0958 8.0958 8.1775 8.1775 8.5640 8.5640 8.7551 8.7551 8.8407 8.8407 8.9569 8.9569 9.3071 9.3071 10.1993 10.1993 10.2770 10.2770 10.3101 10.3101 10.5934 10.5934 11.4850 11.4850 11.7001 11.7001 11.8452 11.8452 11.9496 11.9496 12.3570 12.3572 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 0.9023 0.9023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1164 0.0914 ( 5345 PWs) bands (ev): -1.2427 -1.2427 -0.6675 -0.6675 4.9442 4.9442 5.2446 5.2446 6.0266 6.0266 6.1686 6.1686 6.6575 6.6575 6.8861 6.8861 7.5014 7.5014 7.9082 7.9082 7.9894 7.9894 8.0936 8.0936 8.1301 8.1301 8.2376 8.2376 8.5665 8.5665 8.6344 8.6344 8.9148 8.9148 8.9713 8.9713 9.3346 9.3346 9.9160 9.9160 10.1523 10.1523 10.2849 10.2849 10.7650 10.7650 11.2785 11.2785 11.6432 11.6432 11.8268 11.8268 11.9205 11.9205 12.1133 12.1133 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 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 0.1164-0.3115 ( 5339 PWs) bands (ev): -1.0296 -1.0296 -0.8712 -0.8712 4.9476 4.9476 5.2720 5.2720 5.6239 5.6239 6.1235 6.1235 6.7193 6.7193 6.8805 6.8805 7.8882 7.8882 7.9604 7.9604 8.0001 8.0001 8.0142 8.0142 8.0913 8.0913 8.3124 8.3124 8.4777 8.4777 8.5898 8.5898 8.9204 8.9204 9.3855 9.3855 9.6202 9.6202 9.6748 9.6748 9.9873 9.9873 10.1585 10.1585 11.1991 11.1991 11.3384 11.3384 11.3682 11.3682 11.5390 11.5390 12.0030 12.0030 12.4457 12.4457 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 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 0.1164-0.1772 ( 5318 PWs) bands (ev): -1.1257 -1.1257 -0.7702 -0.7702 4.9110 4.9110 5.1225 5.1225 5.8904 5.8904 6.1916 6.1916 6.6387 6.6387 6.9732 6.9732 7.6067 7.6067 7.7716 7.7716 7.9823 7.9823 8.0241 8.0241 8.1217 8.1217 8.2011 8.2011 8.4896 8.4896 8.6282 8.6282 9.0102 9.0102 9.1054 9.1054 9.6975 9.6975 9.9910 9.9910 10.0857 10.0857 10.1767 10.1767 10.8455 10.8455 11.5264 11.5264 11.6017 11.6017 11.9158 11.9158 12.0603 12.0603 12.1853 12.1853 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 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 0.2328-0.0858 ( 5320 PWs) bands (ev): -1.0896 -1.0896 -0.6430 -0.6430 4.5001 4.5001 5.2533 5.2533 5.9969 5.9969 6.3658 6.3658 6.6211 6.6211 6.9577 6.9577 7.3535 7.3535 7.6451 7.6451 7.9401 7.9401 8.0652 8.0652 8.0964 8.0964 8.1371 8.1371 8.5005 8.5005 8.7760 8.7760 8.8333 8.8333 9.0088 9.0088 9.5966 9.5966 10.1016 10.1016 10.1225 10.1225 10.2637 10.2637 10.8043 10.8043 11.3568 11.3568 11.6416 11.6416 11.9341 11.9341 12.3446 12.3446 12.4289 12.4290 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 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 0.2328 0.0485 ( 5331 PWs) bands (ev): -1.1056 -1.1056 -0.6407 -0.6407 4.5619 4.5619 5.4430 5.4430 5.7471 5.7471 6.3640 6.3640 6.6682 6.6682 6.8750 6.8750 7.5927 7.5927 7.7582 7.7582 7.9370 7.9370 8.0574 8.0574 8.1027 8.1027 8.1485 8.1485 8.6106 8.6106 8.7149 8.7149 8.8846 8.8846 9.2126 9.2126 9.4166 9.4166 9.7065 9.7065 9.9422 9.9422 10.3967 10.3967 10.9950 10.9950 11.2442 11.2442 11.5124 11.5124 11.8491 11.8491 12.1858 12.1858 12.2784 12.2784 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 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 0.2328-0.3544 ( 5318 PWs) bands (ev): -0.9846 -0.9846 -0.7561 -0.7561 4.7011 4.7011 5.0411 5.0411 5.8815 5.8815 6.2686 6.2686 6.7538 6.7538 6.8107 6.8107 7.8206 7.8206 7.8570 7.8570 7.9859 7.9859 8.0540 8.0540 8.1075 8.1075 8.1746 8.1746 8.5694 8.5694 8.8139 8.8139 8.9884 8.9884 9.2494 9.2494 9.3762 9.3762 9.5054 9.5054 10.0161 10.0161 10.3818 10.3818 10.8465 10.8465 11.2030 11.2030 11.6540 11.6540 11.6894 11.6894 12.1246 12.1246 12.3147 12.3147 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 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 0.2328-0.2201 ( 5338 PWs) bands (ev): -0.9561 -0.9561 -0.7709 -0.7709 4.5577 4.5577 5.0994 5.0994 5.8688 5.8688 6.3374 6.3374 6.6639 6.6639 6.9370 6.9370 7.5413 7.5413 7.7836 7.7836 8.0201 8.0201 8.0560 8.0560 8.1102 8.1102 8.2275 8.2275 8.3862 8.3862 8.6191 8.6191 9.0510 9.0510 9.1571 9.1571 9.7874 9.7874 9.8134 9.8134 9.8535 9.8535 10.4785 10.4785 10.8926 10.8926 10.9754 10.9754 11.7121 11.7121 12.0025 12.0025 12.0634 12.0634 12.5526 12.5527 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 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 = 0.0000-0.3492 0.1287 ( 5328 PWs) bands (ev): -0.9719 -0.9719 -0.6686 -0.6686 4.3581 4.3581 5.1196 5.1196 6.1197 6.1197 6.3265 6.3265 6.6342 6.6342 6.9533 6.9533 7.2505 7.2505 7.7414 7.7414 7.9422 7.9422 8.0862 8.0862 8.1145 8.1145 8.3383 8.3383 8.3652 8.3652 8.6822 8.6822 8.8079 8.8079 9.1300 9.1300 9.3465 9.3465 10.0047 10.0047 10.2674 10.2674 10.3774 10.3774 10.7807 10.7807 11.0973 11.0973 11.4951 11.4951 12.2814 12.2814 12.4525 12.4525 12.6115 12.6116 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 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 = 0.0000-0.3492 0.2630 ( 5337 PWs) bands (ev): -0.9608 -0.9608 -0.6887 -0.6887 4.4029 4.4029 5.1954 5.1954 5.8884 5.8884 6.3930 6.3930 6.6653 6.6653 6.9046 6.9046 7.5278 7.5278 7.7967 7.7967 7.9505 7.9505 8.0879 8.0879 8.1072 8.1072 8.1670 8.1670 8.5371 8.5371 8.6470 8.6470 8.9302 8.9302 9.1092 9.1092 9.6209 9.6209 9.7614 9.7614 9.8108 9.8108 10.5288 10.5288 10.9733 10.9733 11.0226 11.0226 11.4305 11.4305 11.9846 11.9846 12.4488 12.4488 12.6379 12.6379 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 0.9991 0.9991 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 = 0.0000-0.3492-0.1399 ( 5340 PWs) bands (ev): -0.9466 -0.9466 -0.7123 -0.7123 4.5316 4.5316 5.0402 5.0402 5.9698 5.9698 6.3440 6.3440 6.7167 6.7167 6.8359 6.8359 7.7996 7.7996 7.8398 7.8398 7.9619 7.9619 8.0047 8.0047 8.1043 8.1043 8.1118 8.1118 8.7060 8.7060 8.8728 8.8728 8.9851 8.9851 9.2411 9.2411 9.2487 9.2487 9.3489 9.3489 9.8086 9.8086 10.6482 10.6482 10.9674 10.9674 11.3601 11.3601 11.3888 11.3888 11.6210 11.6210 12.4595 12.4595 12.5297 12.5297 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 0.1415 0.1415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 5345 PWs) bands (ev): -1.2116 -1.2116 -0.5522 -0.5522 5.2130 5.2130 5.3681 5.3681 6.1946 6.1946 6.2559 6.2559 6.3558 6.3558 6.5695 6.5695 7.4160 7.4160 7.7970 7.7970 7.9861 7.9861 8.1055 8.1055 8.1774 8.1774 8.3700 8.3700 8.5365 8.5365 8.6166 8.6166 8.9223 8.9223 8.9377 8.9377 9.0884 9.0884 9.6439 9.6439 10.0087 10.0087 10.5250 10.5250 10.9016 10.9016 11.1280 11.1280 11.2341 11.2341 11.4192 11.4192 12.0412 12.0412 12.6706 12.6709 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1343 ( 5336 PWs) bands (ev): -1.1141 -1.1141 -0.6450 -0.6450 5.1712 5.1712 5.4731 5.4731 5.9088 5.9088 6.2022 6.2022 6.4071 6.4071 6.5005 6.5005 7.5519 7.5519 7.9721 7.9721 8.0671 8.0671 8.1375 8.1375 8.2195 8.2195 8.3270 8.3270 8.5398 8.5398 8.7288 8.7288 8.9107 8.9107 9.0803 9.0803 9.1677 9.1677 9.5577 9.5577 9.9230 9.9230 10.2058 10.2058 10.7026 10.7026 11.0768 11.0768 11.2994 11.2994 11.4454 11.4454 12.2635 12.2635 12.3956 12.3956 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2686 ( 5318 PWs) bands (ev): -0.8994 -0.8994 -0.8553 -0.8553 5.1865 5.1865 5.5498 5.5498 5.7065 5.7065 6.0311 6.0311 6.4429 6.4429 6.5202 6.5202 7.7443 7.7443 7.9460 7.9460 8.1607 8.1607 8.2362 8.2362 8.2858 8.2858 8.3668 8.3668 8.4800 8.4800 8.5916 8.5916 9.1352 9.1352 9.3033 9.3033 9.3666 9.3666 9.4872 9.4872 9.5504 9.5504 9.8902 9.8902 10.7202 10.7202 10.9714 10.9714 11.2590 11.2590 11.5117 11.5117 12.2573 12.2573 12.3969 12.3969 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1164-0.0429 ( 5346 PWs) bands (ev): -1.1331 -1.1331 -0.5526 -0.5526 5.0561 5.0561 5.4014 5.4014 6.0229 6.0229 6.2278 6.2278 6.4392 6.4392 6.5866 6.5866 7.4975 7.4975 7.7280 7.7280 7.9481 7.9481 8.1063 8.1063 8.1920 8.1920 8.2385 8.2385 8.5165 8.5165 8.7637 8.7637 8.8366 8.8366 8.9954 8.9954 9.1759 9.1759 9.8038 9.8038 9.9650 9.9650 10.3839 10.3839 10.8214 10.8214 11.3603 11.3603 11.4991 11.4991 11.5986 11.5986 12.0751 12.0751 12.4378 12.4378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1164 0.0914 ( 5331 PWs) bands (ev): -1.1006 -1.1006 -0.5868 -0.5868 5.1294 5.1294 5.3608 5.3608 6.0856 6.0856 6.1538 6.1538 6.3620 6.3620 6.5512 6.5512 7.6052 7.6052 7.9237 7.9237 8.0326 8.0326 8.0783 8.0783 8.1633 8.1633 8.3424 8.3424 8.6033 8.6033 8.7021 8.7021 8.8239 8.8239 9.0690 9.0690 9.1862 9.1862 9.6110 9.6110 9.8654 9.8654 10.2033 10.2033 10.7506 10.7506 11.0610 11.0610 11.3776 11.3776 11.4560 11.4560 12.1746 12.1746 12.3979 12.3979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1164-0.3115 ( 5312 PWs) bands (ev): -0.9131 -0.9131 -0.7655 -0.7655 5.1375 5.1375 5.3855 5.3855 5.7089 5.7089 6.1662 6.1662 6.4464 6.4464 6.5066 6.5066 7.7799 7.7799 7.9582 7.9582 8.0493 8.0493 8.1993 8.1993 8.2700 8.2700 8.3641 8.3641 8.5226 8.5226 8.6718 8.6718 9.0397 9.0397 9.2481 9.2481 9.3823 9.3823 9.5162 9.5162 9.6545 9.6545 9.8523 9.8523 10.7295 10.7295 10.9111 10.9111 11.1939 11.1939 11.5380 11.5380 12.3850 12.3850 12.4822 12.4822 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1164-0.1772 ( 5328 PWs) bands (ev): -0.9928 -0.9928 -0.6840 -0.6840 5.1187 5.1187 5.2769 5.2769 5.8602 5.8602 6.1940 6.1940 6.4380 6.4380 6.5134 6.5134 7.6702 7.6702 7.8535 7.8535 8.0104 8.0104 8.1627 8.1627 8.2300 8.2300 8.2856 8.2856 8.4665 8.4665 8.6787 8.6787 9.0234 9.0234 9.1219 9.1219 9.3477 9.3477 9.7186 9.7186 9.7904 9.7904 10.1468 10.1468 10.8186 10.8186 11.1329 11.1329 11.3100 11.3100 11.7785 11.7785 11.9586 11.9586 12.4511 12.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2328-0.0858 ( 5327 PWs) bands (ev): -0.9565 -0.9565 -0.5636 -0.5636 4.7156 4.7156 5.3885 5.3885 5.9052 5.9052 6.2945 6.2945 6.4758 6.4758 6.6087 6.6087 7.4933 7.4933 7.7626 7.7626 7.9384 7.9384 8.0546 8.0546 8.1614 8.1614 8.2409 8.2409 8.4250 8.4250 8.6703 8.6703 8.8492 8.8492 8.9630 8.9630 9.4726 9.4726 9.6950 9.6950 10.1551 10.1551 10.2796 10.2796 10.8070 10.8070 11.3266 11.3266 11.8289 11.8289 11.9406 11.9406 12.0832 12.0832 12.2492 12.2492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2328 0.0485 ( 5343 PWs) bands (ev): -0.9729 -0.9729 -0.5562 -0.5562 4.7764 4.7764 5.5252 5.5252 5.8313 5.8313 6.3107 6.3107 6.3987 6.3987 6.5563 6.5563 7.7189 7.7189 7.8364 7.8364 7.9245 7.9245 8.0124 8.0124 8.1587 8.1587 8.3000 8.3000 8.5625 8.5625 8.6641 8.6641 8.8746 8.8746 8.9560 8.9560 9.3494 9.3494 9.5793 9.5793 9.9509 9.9509 10.2335 10.2335 10.7429 10.7429 11.2227 11.2227 11.6496 11.6496 11.7805 11.7805 11.8890 11.8890 12.1513 12.1513 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2328-0.3544 ( 5327 PWs) bands (ev): -0.8673 -0.8673 -0.6562 -0.6562 4.9140 4.9140 5.1944 5.1944 5.9412 5.9412 6.2687 6.2687 6.3875 6.3875 6.5274 6.5274 7.8309 7.8309 7.9027 7.9027 7.9795 7.9795 8.0988 8.0988 8.2185 8.2185 8.3343 8.3343 8.5274 8.5274 8.7799 8.7799 9.0057 9.0057 9.1029 9.1029 9.3006 9.3006 9.4105 9.4105 9.7543 9.7543 10.1436 10.1436 10.5966 10.5966 10.8300 10.8300 11.3863 11.3863 11.7819 11.7819 12.2085 12.2085 12.5784 12.5784 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 0.8799 0.8799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2328-0.2201 ( 5327 PWs) bands (ev): -0.8357 -0.8357 -0.6788 -0.6788 4.7956 4.7956 5.2092 5.2092 5.8901 5.8901 6.3191 6.3191 6.4243 6.4243 6.5515 6.5515 7.6470 7.6470 7.8905 7.8905 7.9870 7.9870 8.1117 8.1117 8.2010 8.2010 8.3121 8.3121 8.3860 8.3860 8.6341 8.6341 8.9550 8.9550 9.0787 9.0787 9.5038 9.5038 9.6043 9.6043 9.8383 9.8383 10.2911 10.2911 10.8392 10.8392 11.0177 11.0177 11.1801 11.1801 11.8939 11.8939 12.3416 12.3416 12.5314 12.5315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3492 0.1287 ( 5326 PWs) bands (ev): -0.8492 -0.8492 -0.5830 -0.5830 4.5864 4.5864 5.1934 5.1934 6.0842 6.0842 6.3381 6.3381 6.5140 6.5140 6.5475 6.5475 7.4135 7.4135 7.8544 7.8544 7.9523 7.9523 8.0289 8.0289 8.1358 8.1358 8.3150 8.3150 8.3772 8.3772 8.6228 8.6228 8.7580 8.7580 8.9810 8.9810 9.5374 9.5374 9.5482 9.5482 10.2478 10.2478 10.2976 10.2976 10.8555 10.8555 11.1352 11.1352 11.8548 11.8548 11.8869 11.8869 12.2691 12.2691 12.3310 12.3310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3492 0.2630 ( 5313 PWs) bands (ev): -0.8406 -0.8406 -0.5975 -0.5975 4.6357 4.6357 5.2724 5.2724 5.9744 5.9744 6.3306 6.3306 6.4832 6.4832 6.5202 6.5202 7.6519 7.6519 7.8924 7.8924 7.9293 7.9293 8.0172 8.0172 8.1639 8.1639 8.3346 8.3346 8.4847 8.4847 8.6198 8.6198 8.8068 8.8068 9.0396 9.0396 9.3941 9.3941 9.4924 9.4924 9.9242 9.9242 10.5050 10.5050 10.7212 10.7212 11.0589 11.0589 11.3178 11.3178 12.0110 12.0110 12.2828 12.2828 12.5939 12.5939 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 0.9998 0.9998 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3492-0.1399 ( 5326 PWs) bands (ev): -0.8301 -0.8301 -0.6142 -0.6142 4.7379 4.7379 5.2169 5.2169 6.0496 6.0496 6.3282 6.3282 6.3403 6.3403 6.5422 6.5422 7.8271 7.8271 7.9013 7.9013 7.9486 7.9486 7.9834 7.9834 8.2153 8.2153 8.2923 8.2923 8.5251 8.5251 8.8771 8.8771 8.9528 8.9528 9.0547 9.0547 9.2111 9.2111 9.3518 9.3518 9.7039 9.7039 10.4627 10.4627 10.6324 10.6324 10.7373 10.7373 11.5633 11.5633 11.8060 11.8060 12.4390 12.4390 12.5406 12.5406 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 0.3452 0.3452 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5336 PWs) bands (ev): -0.8218 -0.8218 -0.3889 -0.3889 5.0261 5.0261 5.5467 5.5467 5.7589 5.7589 5.9929 5.9929 6.5025 6.5025 6.7665 6.7665 7.4980 7.4980 7.9294 7.9294 7.9843 7.9843 8.1268 8.1268 8.1813 8.1813 8.3241 8.3241 8.5171 8.5171 8.5836 8.5836 8.8316 8.8316 9.1342 9.1342 9.2245 9.2245 9.5572 9.5572 10.0122 10.0122 10.2467 10.2467 10.2942 10.2942 10.5624 10.5624 10.8048 10.8048 10.9273 10.9273 12.6432 12.6432 13.0947 13.0947 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 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1343 ( 5336 PWs) bands (ev): -0.7572 -0.7572 -0.4489 -0.4489 5.0678 5.0678 5.3783 5.3783 5.8917 5.8917 6.0940 6.0940 6.4133 6.4133 6.5930 6.5930 7.6039 7.6039 8.0133 8.0133 8.0947 8.0947 8.1703 8.1703 8.2714 8.2714 8.3803 8.3803 8.5170 8.5170 8.6117 8.6117 8.7993 8.7993 9.1395 9.1395 9.2325 9.2325 9.4773 9.4773 9.8186 9.8186 10.0571 10.0571 10.2239 10.2239 10.3781 10.3781 10.7953 10.7953 10.9853 10.9853 12.8033 12.8033 12.9920 12.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2686 ( 5324 PWs) bands (ev): -0.6228 -0.6228 -0.5786 -0.5786 5.1222 5.1222 5.2579 5.2579 6.0475 6.0475 6.1370 6.1370 6.3687 6.3687 6.3860 6.3860 7.7630 7.7630 7.9499 7.9499 8.1829 8.1829 8.2391 8.2391 8.3159 8.3159 8.4435 8.4435 8.5751 8.5751 8.6948 8.6948 8.9378 8.9378 9.0387 9.0387 9.2179 9.2179 9.3999 9.3999 9.6511 9.6511 9.8390 9.8390 10.0390 10.0390 10.2783 10.2783 10.7746 10.7746 11.0458 11.0458 12.7582 12.7582 13.0224 13.0224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1164-0.0429 ( 5339 PWs) bands (ev): -0.7598 -0.7598 -0.3810 -0.3810 5.0515 5.0515 5.4947 5.4947 5.6116 5.6116 6.0341 6.0341 6.4125 6.4125 6.8121 6.8121 7.6569 7.6569 7.8574 7.8574 7.9670 7.9670 8.0580 8.0580 8.1910 8.1910 8.3266 8.3266 8.4423 8.4423 8.5374 8.5374 8.7746 8.7746 9.1170 9.1170 9.2593 9.2593 9.7585 9.7585 9.9072 9.9072 10.1862 10.1862 10.4212 10.4212 10.7765 10.7765 10.8321 10.8321 11.1489 11.1489 12.6666 12.6666 12.8090 12.8090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1164 0.0914 ( 5337 PWs) bands (ev): -0.7418 -0.7418 -0.3951 -0.3951 5.1343 5.1343 5.3889 5.3889 5.7867 5.7867 6.0600 6.0600 6.3136 6.3136 6.6781 6.6781 7.6271 7.6271 7.9081 7.9081 8.0311 8.0311 8.1315 8.1315 8.2660 8.2660 8.3622 8.3622 8.5032 8.5032 8.6258 8.6258 8.8145 8.8145 8.9422 8.9422 9.3940 9.3940 9.5540 9.5540 9.8759 9.8759 10.1457 10.1457 10.2270 10.2270 10.3672 10.3672 10.9266 10.9266 10.9830 10.9830 12.5304 12.5304 12.8961 12.8961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1164-0.3115 ( 5322 PWs) bands (ev): -0.6221 -0.6221 -0.5092 -0.5092 5.1652 5.1652 5.2974 5.2974 5.8661 5.8661 6.1133 6.1133 6.2047 6.2047 6.5383 6.5383 7.7787 7.7787 7.9574 7.9574 8.0515 8.0515 8.2323 8.2323 8.3543 8.3543 8.4175 8.4175 8.5780 8.5780 8.7278 8.7278 8.8573 8.8573 8.9875 8.9875 9.2799 9.2799 9.4411 9.4411 9.7071 9.7071 9.8793 9.8793 10.0773 10.0773 10.3020 10.3020 10.7639 10.7639 11.1622 11.1622 12.4365 12.4365 13.1355 13.1355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1164-0.1772 ( 5330 PWs) bands (ev): -0.6628 -0.6628 -0.4723 -0.4723 5.0593 5.0593 5.3609 5.3609 5.8552 5.8552 5.9085 5.9085 6.3986 6.3986 6.6227 6.6227 7.7620 7.7620 7.9986 7.9986 8.0781 8.0781 8.1850 8.1850 8.2602 8.2602 8.3079 8.3079 8.4632 8.4632 8.5819 8.5819 8.8091 8.8091 9.1340 9.1340 9.1991 9.1991 9.6114 9.6114 9.8372 9.8372 9.9764 9.9764 10.3702 10.3702 10.4577 10.4577 10.7597 10.7597 11.2774 11.2774 12.4042 12.4042 13.1552 13.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328-0.0858 ( 5340 PWs) bands (ev): -0.6236 -0.6236 -0.3709 -0.3709 4.9609 4.9609 5.3081 5.3081 5.7094 5.7094 5.8955 5.8955 6.4007 6.4007 6.8839 6.8839 7.7436 7.7436 7.8546 7.8546 7.9433 7.9433 8.0638 8.0638 8.1831 8.1831 8.2805 8.2805 8.3347 8.3347 8.4660 8.4660 8.6916 8.6916 9.1005 9.1005 9.2940 9.2940 9.5928 9.5928 10.1047 10.1047 10.2389 10.2389 10.6234 10.6234 10.6994 10.6994 11.2055 11.2055 11.5249 11.5249 12.1097 12.1097 12.8012 12.8012 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 0.5060 0.5060 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328 0.0485 ( 5344 PWs) bands (ev): -0.6385 -0.6385 -0.3544 -0.3544 5.0801 5.0801 5.4623 5.4623 5.5500 5.5500 6.1406 6.1406 6.1765 6.1765 6.6883 6.6883 7.7081 7.7081 7.8839 7.8839 8.0169 8.0169 8.0658 8.0658 8.1917 8.1917 8.3230 8.3230 8.4177 8.4177 8.5765 8.5765 8.6864 8.6864 8.9879 8.9879 9.4273 9.4273 9.4889 9.4889 10.0957 10.0957 10.1759 10.1759 10.3248 10.3248 10.6456 10.6456 11.0830 11.0830 11.2666 11.2666 12.2222 12.2222 12.5075 12.5075 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 0.1666 0.1666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328-0.3544 ( 5329 PWs) bands (ev): -0.5724 -0.5724 -0.4153 -0.4153 5.1772 5.1772 5.3968 5.3968 5.6592 5.6592 5.9342 5.9342 6.2262 6.2262 6.5663 6.5663 7.7915 7.7915 7.8832 7.8832 8.0397 8.0397 8.2012 8.2012 8.2859 8.2859 8.3825 8.3825 8.5025 8.5025 8.6898 8.6898 8.7685 8.7685 8.8548 8.8548 9.3770 9.3770 9.5003 9.5003 9.8601 9.8601 9.9193 9.9193 10.3191 10.3191 10.4004 10.4004 10.8768 10.8768 11.4894 11.4894 11.8705 11.8705 12.8695 12.8695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328-0.2201 ( 5333 PWs) bands (ev): -0.5389 -0.5389 -0.4505 -0.4505 5.0345 5.0345 5.3243 5.3243 5.6190 5.6190 5.9606 5.9606 6.3196 6.3196 6.7217 6.7217 7.8037 7.8037 7.9218 7.9218 8.0368 8.0368 8.1792 8.1792 8.2554 8.2554 8.3432 8.3432 8.3904 8.3904 8.5476 8.5476 8.7112 8.7112 9.1181 9.1181 9.1908 9.1908 9.4468 9.4468 9.9758 9.9758 10.2478 10.2478 10.2807 10.2807 10.6907 10.6907 10.7953 10.7953 11.6283 11.6283 12.0572 12.0572 12.9557 12.9557 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 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3492 0.1287 ( 5336 PWs) bands (ev): -0.5437 -0.5437 -0.3742 -0.3742 4.9847 4.9847 5.0506 5.0506 5.7898 5.7898 5.9397 5.9397 6.4014 6.4014 6.9125 6.9125 7.6767 7.6767 7.7857 7.7857 8.0590 8.0590 8.0873 8.0873 8.1692 8.1692 8.2896 8.2896 8.3551 8.3551 8.4398 8.4398 8.5894 8.5894 9.0950 9.0950 9.2178 9.2178 9.5294 9.5294 10.1970 10.1970 10.2479 10.2479 10.6111 10.6111 10.9253 10.9253 11.0774 11.0774 11.9313 11.9313 12.0380 12.0380 12.4740 12.4740 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 0.7154 0.7154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3492 0.2630 ( 5340 PWs) bands (ev): -0.5403 -0.5403 -0.3757 -0.3757 5.0173 5.0173 5.2728 5.2728 5.6130 5.6130 6.0702 6.0702 6.2734 6.2734 6.7074 6.7074 7.6774 7.6774 7.9275 7.9275 8.0298 8.0298 8.1349 8.1349 8.1955 8.1955 8.2946 8.2946 8.4400 8.4400 8.5270 8.5270 8.6536 8.6536 9.0439 9.0439 9.1887 9.1887 9.4587 9.4587 10.0181 10.0181 10.2726 10.2726 10.5843 10.5843 10.7000 10.7000 10.9371 10.9371 11.6659 11.6659 12.0297 12.0297 12.6840 12.6840 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 0.9477 0.9477 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3492-0.1399 ( 5334 PWs) bands (ev): -0.5366 -0.5366 -0.3775 -0.3775 5.0883 5.0883 5.4814 5.4814 5.6702 5.6702 5.8595 5.8595 6.2445 6.2445 6.5294 6.5294 7.6882 7.6882 7.9840 7.9840 8.0073 8.0073 8.1172 8.1172 8.2584 8.2584 8.3469 8.3469 8.5079 8.5079 8.6611 8.6611 8.7382 8.7382 8.7889 8.7889 9.3987 9.3987 9.4373 9.4373 9.9298 9.9298 10.2492 10.2492 10.2595 10.2595 10.4052 10.4052 11.2679 11.2679 11.3060 11.3060 12.1873 12.1873 12.2455 12.2455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5306 PWs) bands (ev): -0.4201 -0.4201 -0.2755 -0.2755 4.5978 4.5978 4.8260 4.8260 6.0509 6.0509 6.4046 6.4046 6.6868 6.6868 6.7213 6.7213 7.5345 7.5345 7.9877 7.9877 8.0760 8.0760 8.2239 8.2239 8.3109 8.3109 8.4350 8.4350 8.5611 8.5611 8.6560 8.6560 8.7423 8.7423 8.9309 8.9309 9.1329 9.1329 9.5131 9.5131 9.7829 9.7829 9.9034 9.9034 10.0553 10.0553 10.2083 10.2083 10.7219 10.7219 10.7298 10.7298 13.5162 13.5162 13.5571 13.5571 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 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1343 ( 5341 PWs) bands (ev): -0.3986 -0.3986 -0.2953 -0.2953 4.6254 4.6254 4.7859 4.7859 6.1426 6.1426 6.4211 6.4211 6.6786 6.6786 6.7318 6.7318 7.6346 7.6346 8.0036 8.0036 8.0826 8.0826 8.1565 8.1565 8.2767 8.2767 8.3832 8.3832 8.4917 8.4917 8.6267 8.6267 8.8624 8.8624 8.9407 8.9407 9.1969 9.1969 9.4069 9.4069 9.7418 9.7418 9.9497 9.9497 10.0146 10.0146 10.2191 10.2191 10.6036 10.6036 10.6718 10.6718 13.4130 13.4130 13.5868 13.5868 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 0.8138 0.8138 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2686 ( 5350 PWs) bands (ev): -0.3568 -0.3568 -0.3354 -0.3354 4.6778 4.6778 4.7220 4.7220 6.3035 6.3035 6.3519 6.3519 6.6939 6.6939 6.7390 6.7390 7.8558 7.8558 7.9368 7.9368 8.0188 8.0188 8.0891 8.0891 8.2547 8.2547 8.3474 8.3474 8.4671 8.4671 8.6031 8.6031 8.9273 8.9273 8.9772 8.9772 9.2633 9.2633 9.2802 9.2802 9.7216 9.7216 9.9579 9.9579 10.0126 10.0126 10.1967 10.1967 10.4823 10.4823 10.6243 10.6243 13.3089 13.3089 13.5569 13.5569 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 0.4879 0.4879 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164-0.0429 ( 5334 PWs) bands (ev): -0.3798 -0.3798 -0.2543 -0.2543 4.5911 4.5911 4.8026 4.8026 6.0392 6.0392 6.3811 6.3811 6.6454 6.6454 6.7669 6.7669 7.5910 7.5910 7.9768 7.9768 8.0509 8.0509 8.1413 8.1413 8.2680 8.2680 8.3595 8.3595 8.5234 8.5234 8.6443 8.6443 8.7706 8.7706 8.9643 8.9643 9.1021 9.1021 9.3779 9.3779 9.8955 9.8955 9.9973 9.9973 10.2278 10.2278 10.2896 10.2896 10.7428 10.7428 10.8467 10.8467 13.2217 13.2217 13.5049 13.5050 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164 0.0914 ( 5335 PWs) bands (ev): -0.3739 -0.3739 -0.2539 -0.2539 4.6907 4.6907 4.8344 4.8344 6.0290 6.0290 6.2700 6.2700 6.6302 6.6302 6.7562 6.7562 7.6502 7.6502 7.9359 7.9359 8.0157 8.0157 8.0710 8.0710 8.2883 8.2883 8.3994 8.3994 8.4989 8.4989 8.6553 8.6553 8.7905 8.7905 8.9233 8.9233 9.1624 9.1624 9.4288 9.4288 9.9029 9.9029 9.9851 9.9851 10.1275 10.1275 10.1820 10.1820 10.7514 10.7514 10.7882 10.7882 13.0666 13.0666 13.5265 13.5266 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164-0.3115 ( 5343 PWs) bands (ev): -0.3363 -0.3363 -0.2911 -0.2911 4.7139 4.7139 4.7635 4.7635 6.2074 6.2074 6.3200 6.3200 6.5622 6.5622 6.7305 6.7305 7.8168 7.8168 7.8792 7.8792 8.0200 8.0200 8.0897 8.0897 8.2508 8.2508 8.3363 8.3363 8.5011 8.5011 8.5900 8.5900 8.9041 8.9041 8.9695 8.9695 9.1648 9.1648 9.3493 9.3493 9.8080 9.8080 9.9477 9.9477 10.1271 10.1271 10.2203 10.2203 10.6061 10.6061 10.7953 10.7953 12.7690 12.7690 13.3297 13.3297 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 0.7844 0.7844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164-0.1772 ( 5325 PWs) bands (ev): -0.3461 -0.3461 -0.2876 -0.2876 4.5937 4.5937 4.7597 4.7597 6.1900 6.1900 6.4414 6.4414 6.5829 6.5829 6.7444 6.7444 7.6904 7.6904 7.9998 7.9998 8.1041 8.1041 8.1369 8.1369 8.2087 8.2087 8.2869 8.2869 8.5031 8.5031 8.6115 8.6115 8.8916 8.8916 8.9821 8.9821 9.1559 9.1559 9.2405 9.2405 9.8808 9.8808 9.9829 9.9829 10.1374 10.1374 10.2896 10.2896 10.6121 10.6121 10.8729 10.8729 12.8746 12.8746 13.3790 13.3790 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 0.7005 0.7005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2328-0.0858 ( 5343 PWs) bands (ev): -0.2948 -0.2948 -0.2127 -0.2127 4.5732 4.5732 4.7468 4.7468 6.0984 6.0984 6.3541 6.3541 6.5053 6.5053 6.7557 6.7557 7.6972 7.6972 7.9424 7.9424 8.0154 8.0154 8.0498 8.0498 8.2539 8.2539 8.3093 8.3093 8.5151 8.5151 8.6016 8.6016 8.7524 8.7524 8.9292 8.9292 9.0915 9.0915 9.2339 9.2339 9.9062 9.9062 10.0233 10.0233 10.4835 10.4835 10.7283 10.7283 10.8867 10.8867 11.0890 11.0890 12.5651 12.5651 13.1011 13.1011 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2328 0.0485 ( 5341 PWs) bands (ev): -0.2984 -0.2984 -0.1989 -0.1989 4.7134 4.7134 4.8365 4.8365 5.9929 5.9929 6.2037 6.2037 6.5058 6.5058 6.7020 6.7020 7.7263 7.7263 7.7966 7.7966 7.9421 7.9421 8.0749 8.0749 8.2991 8.2991 8.3659 8.3659 8.4602 8.4602 8.5969 8.5969 8.7609 8.7609 8.9063 8.9063 9.1599 9.1599 9.1967 9.1967 10.0100 10.0100 10.1501 10.1501 10.4602 10.4602 10.6712 10.6712 10.8115 10.8115 10.9181 10.9181 12.7561 12.7561 12.8418 12.8419 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 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2328-0.3544 ( 5336 PWs) bands (ev): -0.2772 -0.2772 -0.2163 -0.2163 4.7866 4.7866 4.8368 4.8368 6.0791 6.0791 6.1623 6.1623 6.4386 6.4386 6.6328 6.6328 7.6939 7.6939 7.8354 7.8354 8.0399 8.0399 8.1245 8.1245 8.2433 8.2433 8.3410 8.3410 8.4487 8.4487 8.5864 8.5864 8.8216 8.8216 8.8905 8.8905 9.1106 9.1106 9.2651 9.2651 9.9828 9.9828 10.1463 10.1463 10.3169 10.3169 10.4895 10.4895 10.8493 10.8493 11.1056 11.1056 12.1622 12.1622 12.8729 12.8729 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2328-0.2201 ( 5346 PWs) bands (ev): -0.2638 -0.2638 -0.2399 -0.2399 4.6168 4.6168 4.7695 4.7695 6.1902 6.1902 6.3002 6.3002 6.4439 6.4439 6.7008 6.7008 7.7289 7.7289 7.9614 7.9614 7.9940 7.9940 8.1192 8.1192 8.2473 8.2473 8.2934 8.2934 8.5113 8.5113 8.5536 8.5536 8.8646 8.8646 8.9230 8.9230 9.0522 9.0522 9.2613 9.2613 9.8414 9.8414 10.0206 10.0206 10.3390 10.3390 10.5235 10.5235 11.0312 11.0312 11.3262 11.3262 12.0462 12.0462 12.6496 12.6496 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3492 0.1287 ( 5358 PWs) bands (ev): -0.2482 -0.2482 -0.1942 -0.1942 4.5726 4.5726 4.7062 4.7062 6.2002 6.2002 6.2208 6.2208 6.5141 6.5141 6.7111 6.7111 7.7242 7.7242 7.9212 7.9212 7.9952 7.9952 8.0532 8.0532 8.2775 8.2775 8.2885 8.2885 8.5299 8.5299 8.5866 8.5866 8.7152 8.7152 8.8844 8.8844 9.0677 9.0677 9.2765 9.2765 9.8203 9.8203 9.9801 9.9801 10.6177 10.6177 10.9493 10.9493 11.0368 11.0368 11.3642 11.3642 12.2171 12.2171 12.7827 12.7828 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 0.6087 0.6087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3492 0.2630 ( 5347 PWs) bands (ev): -0.2454 -0.2454 -0.1879 -0.1879 4.6711 4.6711 4.7946 4.7946 6.0958 6.0958 6.2335 6.2335 6.4360 6.4360 6.6109 6.6109 7.7057 7.7057 7.8517 7.8517 7.9674 7.9674 8.1010 8.1010 8.2925 8.2925 8.3310 8.3310 8.4629 8.4629 8.5456 8.5456 8.8101 8.8101 8.8922 8.8922 9.0360 9.0360 9.2279 9.2279 9.8965 9.8965 10.0883 10.0883 10.6196 10.6196 10.7761 10.7761 11.1904 11.1904 11.4285 11.4285 11.7831 11.7831 12.4309 12.4309 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 0.5743 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3492-0.1399 ( 5334 PWs) bands (ev): -0.2426 -0.2426 -0.1817 -0.1817 4.8125 4.8125 4.8646 4.8646 6.0963 6.0963 6.1048 6.1048 6.3796 6.3796 6.4958 6.4958 7.6372 7.6372 7.7856 7.7856 8.0895 8.0895 8.1517 8.1517 8.2359 8.2359 8.3462 8.3462 8.4044 8.4044 8.5729 8.5729 8.7876 8.7876 8.8323 8.8323 9.1340 9.1340 9.1513 9.1513 10.1619 10.1619 10.2299 10.2299 10.5347 10.5347 10.7185 10.7185 10.8879 10.8879 11.0897 11.0897 12.4291 12.4291 12.4427 12.4427 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 0.9986 0.9986 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6237 ev ! total energy = -268.95499867 Ry Harris-Foulkes estimate = -268.95499867 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.84606648 Ry hartree contribution = 76.34891318 Ry xc contribution = -118.62193087 Ry ewald contribution = -165.83562488 Ry smearing contrib. (-TS) = -0.00028961 Ry convergence has been achieved in 18 iterations Writing output data file Zr2NiP.save init_run : 4.05s CPU 4.18s WALL ( 1 calls) electrons : 138.55s CPU 141.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.77s CPU 3.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 119.94s CPU 121.79s WALL ( 18 calls) sum_band : 17.03s CPU 17.30s WALL ( 18 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.05s CPU 0.05s WALL ( 19 calls) newd : 1.49s CPU 1.52s WALL ( 19 calls) mix_rho : 0.05s CPU 0.05s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.50s WALL ( 2072 calls) cegterg : 112.54s CPU 113.98s WALL ( 1008 calls) Called by sum_band: sum_band:bec : 4.26s CPU 4.44s WALL ( 1008 calls) addusdens : 0.93s CPU 0.94s WALL ( 18 calls) Called by *egterg: h_psi : 68.20s CPU 69.27s WALL ( 4528 calls) s_psi : 5.82s CPU 5.98s WALL ( 4528 calls) g_psi : 0.24s CPU 0.21s WALL ( 3464 calls) cdiaghg : 27.58s CPU 27.94s WALL ( 4472 calls) cegterg:over : 4.69s CPU 4.66s WALL ( 3464 calls) cegterg:upda : 3.65s CPU 3.73s WALL ( 3464 calls) cegterg:last : 2.08s CPU 2.08s WALL ( 1241 calls) cdiaghg:chol : 1.51s CPU 1.66s WALL ( 4472 calls) cdiaghg:inve : 1.08s CPU 1.03s WALL ( 4472 calls) cdiaghg:para : 1.59s CPU 1.69s WALL ( 8944 calls) Called by h_psi: h_psi:vloc : 53.12s CPU 54.03s WALL ( 4528 calls) h_psi:vnl : 14.84s CPU 14.98s WALL ( 4528 calls) add_vuspsi : 7.83s CPU 7.72s WALL ( 4528 calls) General routines calbec : 9.19s CPU 9.43s WALL ( 5536 calls) fft : 0.12s CPU 0.12s WALL ( 573 calls) ffts : 0.04s CPU 0.03s WALL ( 148 calls) fftw : 58.36s CPU 59.23s WALL ( 804184 calls) interpolate : 0.06s CPU 0.06s WALL ( 148 calls) Parallel routines fft_scatter : 24.75s CPU 25.55s WALL ( 804905 calls) PWSCF : 2m27.47s CPU 2m34.08s WALL This run was terminated on: 20:57:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=