Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:36:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 32 9 1000 830 132 Max 37 33 10 1004 843 135 Sum 2633 2323 687 72109 60213 9599 bravais-lattice index = 14 lattice parameter (alat) = 15.7854 a.u. unit-cell volume = 1384.1285 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 15.785432 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.780075 celldm(5)= 0.780075 celldm(6)= 0.780075 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.780075 0.625686 0.000000 ) a(3) = ( 0.780075 0.274192 0.562407 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.246752 -0.779197 ) b(2) = ( 0.000000 1.598246 -0.779197 ) b(3) = ( 0.000000 0.000000 1.778072 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Pb 14.00 207.20000 Pb( 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 0.3556144), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7112287), wk = 0.0160000 k( 4) = ( 0.0000000 0.3196493 -0.1558395), wk = 0.0160000 k( 5) = ( 0.0000000 0.3196493 0.1997749), wk = 0.0160000 k( 6) = ( 0.0000000 0.3196493 0.5553893), wk = 0.0160000 k( 7) = ( 0.0000000 0.3196493 -0.8670682), wk = 0.0160000 k( 8) = ( 0.0000000 0.3196493 -0.5114538), wk = 0.0160000 k( 9) = ( 0.0000000 0.6392985 -0.3116789), wk = 0.0160000 k( 10) = ( 0.0000000 0.6392985 0.0439355), wk = 0.0160000 k( 11) = ( 0.0000000 0.6392985 0.3995498), wk = 0.0160000 k( 12) = ( 0.0000000 0.6392985 -1.0229076), wk = 0.0160000 k( 13) = ( 0.0000000 0.6392985 -0.6672933), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2493504 -0.1558395), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2493504 0.1997749), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2493504 0.5553893), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2493504 -0.8670682), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2493504 -0.5114538), wk = 0.0160000 k( 19) = ( 0.2000000 0.0702988 -0.3116789), wk = 0.0160000 k( 20) = ( 0.2000000 0.0702988 0.0439355), wk = 0.0160000 k( 21) = ( 0.2000000 0.0702988 0.3995498), wk = 0.0160000 k( 22) = ( 0.2000000 0.0702988 -1.0229076), wk = 0.0160000 k( 23) = ( 0.2000000 0.0702988 -0.6672933), wk = 0.0160000 k( 24) = ( 0.2000000 0.3899481 -0.4675184), wk = 0.0160000 k( 25) = ( 0.2000000 0.3899481 -0.1119040), wk = 0.0160000 k( 26) = ( 0.2000000 0.3899481 0.2437104), wk = 0.0160000 k( 27) = ( 0.2000000 0.3899481 -1.1787471), wk = 0.0160000 k( 28) = ( 0.2000000 0.3899481 -0.8231327), wk = 0.0160000 k( 29) = ( 0.2000000 -0.8886489 0.1558395), wk = 0.0160000 k( 30) = ( 0.2000000 -0.8886489 0.5114538), wk = 0.0160000 k( 31) = ( 0.2000000 -0.8886489 0.8670682), wk = 0.0160000 k( 32) = ( 0.2000000 -0.8886489 -0.5553893), wk = 0.0160000 k( 33) = ( 0.2000000 -0.8886489 -0.1997749), wk = 0.0160000 k( 34) = ( 0.2000000 -0.5689997 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.5689997 0.3556144), wk = 0.0160000 k( 36) = ( 0.2000000 -0.5689997 0.7112287), wk = 0.0160000 k( 37) = ( 0.2000000 -0.5689997 -0.7112287), wk = 0.0160000 k( 38) = ( 0.2000000 -0.5689997 -0.3556144), wk = 0.0160000 k( 39) = ( 0.4000000 -0.4987009 -0.3116789), wk = 0.0160000 k( 40) = ( 0.4000000 -0.4987009 0.0439355), wk = 0.0160000 k( 41) = ( 0.4000000 -0.4987009 0.3995498), wk = 0.0160000 k( 42) = ( 0.4000000 -0.4987009 -1.0229076), wk = 0.0160000 k( 43) = ( 0.4000000 -0.4987009 -0.6672933), wk = 0.0160000 k( 44) = ( 0.4000000 -0.1790516 -0.4675184), wk = 0.0160000 k( 45) = ( 0.4000000 -0.1790516 -0.1119040), wk = 0.0160000 k( 46) = ( 0.4000000 -0.1790516 0.2437104), wk = 0.0160000 k( 47) = ( 0.4000000 -0.1790516 -1.1787471), wk = 0.0160000 k( 48) = ( 0.4000000 -0.1790516 -0.8231327), wk = 0.0160000 k( 49) = ( 0.4000000 0.1405976 -0.6233578), wk = 0.0160000 k( 50) = ( 0.4000000 0.1405976 -0.2677434), wk = 0.0160000 k( 51) = ( 0.4000000 0.1405976 0.0878709), wk = 0.0160000 k( 52) = ( 0.4000000 0.1405976 -1.3345865), wk = 0.0160000 k( 53) = ( 0.4000000 0.1405976 -0.9789722), wk = 0.0160000 k( 54) = ( 0.4000000 -1.1379994 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.1379994 0.3556144), wk = 0.0160000 k( 56) = ( 0.4000000 -1.1379994 0.7112287), wk = 0.0160000 k( 57) = ( 0.4000000 -1.1379994 -0.7112287), wk = 0.0160000 k( 58) = ( 0.4000000 -1.1379994 -0.3556144), wk = 0.0160000 k( 59) = ( 0.4000000 -0.8183501 -0.1558395), wk = 0.0160000 k( 60) = ( 0.4000000 -0.8183501 0.1997749), wk = 0.0160000 k( 61) = ( 0.4000000 -0.8183501 0.5553893), wk = 0.0160000 k( 62) = ( 0.4000000 -0.8183501 -0.8670682), wk = 0.0160000 k( 63) = ( 0.4000000 -0.8183501 -0.5114538), 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: 72109 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 60213 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 214, 36) NL pseudopotentials 0.11 Mb ( 107, 68) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1002) G-vector shells 0.01 Mb ( 867) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 214, 144) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 27.99794, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 29.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 4.3 total cpu time spent up to now is 34.4 secs total energy = -269.85691805 Ry Harris-Foulkes estimate = -269.86130262 Ry estimated scf accuracy < 0.01422641 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 45.9 secs total energy = -269.85834833 Ry Harris-Foulkes estimate = -269.85843883 Ry estimated scf accuracy < 0.00050228 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.5 total cpu time spent up to now is 62.4 secs total energy = -269.85844430 Ry Harris-Foulkes estimate = -269.85848305 Ry estimated scf accuracy < 0.00009767 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.8 secs total energy = -269.85846937 Ry Harris-Foulkes estimate = -269.85847168 Ry estimated scf accuracy < 0.00001087 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.3 secs total energy = -269.85847178 Ry Harris-Foulkes estimate = -269.85847175 Ry estimated scf accuracy < 0.00000047 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 104.2 secs total energy = -269.85847191 Ry Harris-Foulkes estimate = -269.85847190 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 3.0 total cpu time spent up to now is 118.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7537 PWs) bands (ev): -17.4551 -17.4551 -17.4481 -17.4481 -17.3811 -17.3811 -17.3437 -17.3437 -14.9060 -14.9060 -14.8945 -14.8945 -14.8552 -14.8552 -14.8443 -14.8443 -14.7766 -14.7766 -14.7228 -14.7228 -7.6809 -7.6809 -6.4160 -6.4160 -0.4777 -0.4777 0.7117 0.7117 2.0146 2.0146 2.0361 2.0361 3.0922 3.0922 3.5442 3.5442 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3556 ( 7541 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3810 -17.3810 -17.3438 -17.3438 -14.9056 -14.9056 -14.8942 -14.8942 -14.8554 -14.8554 -14.8441 -14.8441 -14.7765 -14.7765 -14.7226 -14.7226 -7.6417 -7.6417 -6.3964 -6.3964 -0.3820 -0.3820 0.3642 0.3642 1.5744 1.5744 1.7898 1.7898 2.7188 2.7188 4.1630 4.1630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7112 ( 7515 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3809 -17.3809 -17.3438 -17.3438 -14.9050 -14.9050 -14.8937 -14.8937 -14.8556 -14.8556 -14.8437 -14.8437 -14.7764 -14.7764 -14.7224 -14.7224 -7.5757 -7.5757 -6.3642 -6.3642 -0.2447 -0.2447 -0.1427 -0.1427 1.2705 1.2705 1.4839 1.4839 2.4036 2.4036 3.9224 3.9224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3196-0.1558 ( 7541 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3810 -17.3810 -17.3438 -17.3438 -14.9056 -14.9056 -14.8942 -14.8942 -14.8554 -14.8554 -14.8441 -14.8441 -14.7765 -14.7765 -14.7226 -14.7226 -7.6417 -7.6417 -6.3964 -6.3964 -0.3820 -0.3820 0.3642 0.3642 1.5744 1.5744 1.7898 1.7898 2.7188 2.7188 4.1630 4.1630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3196 0.1998 ( 7555 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3809 -17.3809 -17.3438 -17.3438 -14.9056 -14.9056 -14.8942 -14.8942 -14.8554 -14.8554 -14.8440 -14.8440 -14.7765 -14.7765 -14.7227 -14.7227 -7.6361 -7.6361 -6.4085 -6.4085 -0.3278 -0.3278 0.3744 0.3744 1.5485 1.5485 1.7663 1.7663 2.7722 2.7722 3.8919 3.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3196 0.5554 ( 7523 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8557 -14.8557 -14.8437 -14.8437 -14.7763 -14.7763 -14.7225 -14.7225 -7.5812 -7.5812 -6.3863 -6.3863 -0.1881 -0.1881 0.0101 0.0101 1.1474 1.1474 1.5509 1.5509 2.3987 2.3987 3.7185 3.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3196-0.8671 ( 7508 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3438 -17.3438 -14.9048 -14.9048 -14.8935 -14.8935 -14.8558 -14.8558 -14.8436 -14.8436 -14.7764 -14.7764 -14.7223 -14.7223 -7.5522 -7.5522 -6.3597 -6.3597 -0.2289 -0.2289 -0.0988 -0.0988 0.9135 0.9135 1.4915 1.4915 2.1012 2.1012 3.7962 3.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3196-0.5115 ( 7539 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3809 -17.3809 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8556 -14.8556 -14.8438 -14.8438 -14.7765 -14.7765 -14.7224 -14.7224 -7.5907 -7.5907 -6.3660 -6.3660 -0.2983 -0.2983 0.0386 0.0386 1.1562 1.1562 1.5412 1.5412 2.3297 2.3297 4.1807 4.1807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6393-0.3117 ( 7515 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3809 -17.3809 -17.3438 -17.3438 -14.9050 -14.9050 -14.8937 -14.8937 -14.8556 -14.8556 -14.8437 -14.8437 -14.7764 -14.7764 -14.7224 -14.7224 -7.5757 -7.5757 -6.3642 -6.3642 -0.2447 -0.2447 -0.1427 -0.1427 1.2705 1.2705 1.4839 1.4839 2.4036 2.4036 3.9224 3.9224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6393 0.0439 ( 7523 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8557 -14.8557 -14.8437 -14.8437 -14.7763 -14.7763 -14.7225 -14.7225 -7.5812 -7.5812 -6.3863 -6.3863 -0.1881 -0.1881 0.0101 0.0101 1.1474 1.1474 1.5509 1.5509 2.3987 2.3987 3.7185 3.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6393 0.3995 ( 7529 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3439 -17.3439 -14.9050 -14.9050 -14.8936 -14.8936 -14.8558 -14.8558 -14.8436 -14.8436 -14.7762 -14.7762 -14.7225 -14.7225 -7.5608 -7.5608 -6.3955 -6.3955 -0.1422 -0.1422 -0.0556 -0.0556 1.1720 1.1720 1.3893 1.3893 2.6195 2.6195 3.3907 3.3907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6393-1.0229 ( 7512 PWs) bands (ev): -17.4548 -17.4548 -17.4476 -17.4476 -17.3807 -17.3807 -17.3439 -17.3439 -14.9049 -14.9049 -14.8935 -14.8935 -14.8559 -14.8559 -14.8435 -14.8435 -14.7762 -14.7762 -14.7224 -14.7224 -7.5428 -7.5428 -6.3793 -6.3793 -0.1532 -0.1532 -0.0578 -0.0578 0.8497 0.8497 1.4334 1.4334 2.2423 2.2423 3.4781 3.4781 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6393-0.6673 ( 7508 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3438 -17.3438 -14.9048 -14.9048 -14.8935 -14.8935 -14.8558 -14.8558 -14.8436 -14.8436 -14.7764 -14.7764 -14.7223 -14.7223 -7.5522 -7.5522 -6.3597 -6.3597 -0.2289 -0.2289 -0.0988 -0.0988 0.9135 0.9135 1.4915 1.4915 2.1012 2.1012 3.7962 3.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2494-0.1558 ( 7541 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3810 -17.3810 -17.3438 -17.3438 -14.9056 -14.9056 -14.8942 -14.8942 -14.8554 -14.8554 -14.8441 -14.8441 -14.7765 -14.7765 -14.7226 -14.7226 -7.6417 -7.6417 -6.3964 -6.3964 -0.3820 -0.3820 0.3642 0.3642 1.5744 1.5744 1.7898 1.7898 2.7188 2.7188 4.1630 4.1630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2494 0.1998 ( 7555 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3809 -17.3809 -17.3438 -17.3438 -14.9056 -14.9056 -14.8942 -14.8942 -14.8554 -14.8554 -14.8440 -14.8440 -14.7765 -14.7765 -14.7227 -14.7227 -7.6361 -7.6361 -6.4085 -6.4085 -0.3278 -0.3278 0.3744 0.3744 1.5485 1.5485 1.7663 1.7663 2.7722 2.7722 3.8919 3.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2494 0.5554 ( 7523 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8557 -14.8557 -14.8437 -14.8437 -14.7763 -14.7763 -14.7225 -14.7225 -7.5812 -7.5812 -6.3863 -6.3863 -0.1881 -0.1881 0.0101 0.0101 1.1474 1.1474 1.5509 1.5509 2.3987 2.3987 3.7185 3.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2494-0.8671 ( 7508 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3438 -17.3438 -14.9048 -14.9048 -14.8935 -14.8935 -14.8558 -14.8558 -14.8436 -14.8436 -14.7764 -14.7764 -14.7223 -14.7223 -7.5522 -7.5522 -6.3597 -6.3597 -0.2289 -0.2289 -0.0988 -0.0988 0.9135 0.9135 1.4915 1.4915 2.1012 2.1012 3.7962 3.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2494-0.5115 ( 7539 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3809 -17.3809 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8556 -14.8556 -14.8438 -14.8438 -14.7765 -14.7765 -14.7224 -14.7224 -7.5907 -7.5907 -6.3660 -6.3660 -0.2983 -0.2983 0.0386 0.0386 1.1562 1.1562 1.5412 1.5412 2.3297 2.3297 4.1807 4.1807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0703-0.3117 ( 7555 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3809 -17.3809 -17.3438 -17.3438 -14.9056 -14.9056 -14.8942 -14.8942 -14.8554 -14.8554 -14.8440 -14.8440 -14.7765 -14.7765 -14.7227 -14.7227 -7.6361 -7.6361 -6.4085 -6.4085 -0.3278 -0.3278 0.3744 0.3744 1.5485 1.5485 1.7663 1.7663 2.7722 2.7722 3.8919 3.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0703 0.0439 ( 7562 PWs) bands (ev): -17.4551 -17.4551 -17.4481 -17.4481 -17.3810 -17.3810 -17.3438 -17.3438 -14.9060 -14.9060 -14.8945 -14.8945 -14.8554 -14.8554 -14.8441 -14.8441 -14.7764 -14.7764 -14.7230 -14.7230 -7.6639 -7.6639 -6.4528 -6.4528 -0.3048 -0.3048 0.6853 0.6853 2.0021 2.0021 2.0643 2.0643 3.1546 3.1546 3.2788 3.2788 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0703 0.3995 ( 7532 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3808 -17.3808 -17.3439 -17.3439 -14.9056 -14.9056 -14.8942 -14.8942 -14.8556 -14.8556 -14.8438 -14.8438 -14.7762 -14.7762 -14.7228 -14.7228 -7.6205 -7.6205 -6.4415 -6.4415 -0.1578 -0.1578 0.3297 0.3297 1.5588 1.5588 1.8524 1.8524 2.7416 2.7416 3.4495 3.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0703-1.0229 ( 7529 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3439 -17.3439 -14.9050 -14.9050 -14.8937 -14.8937 -14.8558 -14.8558 -14.8436 -14.8436 -14.7763 -14.7763 -14.7225 -14.7225 -7.5638 -7.5638 -6.3892 -6.3892 -0.2190 -0.2190 -0.0385 -0.0385 1.2363 1.2363 1.4773 1.4773 2.4397 2.4397 3.6126 3.6126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0703-0.6673 ( 7515 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9050 -14.9050 -14.8937 -14.8937 -14.8557 -14.8557 -14.8437 -14.8437 -14.7764 -14.7764 -14.7224 -14.7224 -7.5739 -7.5739 -6.3680 -6.3680 -0.2875 -0.2875 -0.0400 -0.0400 1.2189 1.2189 1.3910 1.3910 2.4647 2.4647 3.9714 3.9714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3899-0.4675 ( 7523 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8557 -14.8557 -14.8437 -14.8437 -14.7763 -14.7763 -14.7225 -14.7225 -7.5812 -7.5812 -6.3863 -6.3863 -0.1881 -0.1881 0.0101 0.0101 1.1474 1.1474 1.5509 1.5509 2.3987 2.3987 3.7185 3.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3899-0.1119 ( 7532 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3808 -17.3808 -17.3439 -17.3439 -14.9056 -14.9056 -14.8942 -14.8942 -14.8556 -14.8556 -14.8438 -14.8438 -14.7762 -14.7762 -14.7228 -14.7228 -7.6205 -7.6205 -6.4415 -6.4415 -0.1578 -0.1578 0.3297 0.3297 1.5588 1.5588 1.8524 1.8524 2.7416 2.7416 3.4495 3.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3899 0.2437 ( 7548 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3808 -17.3808 -17.3440 -17.3440 -14.9057 -14.9057 -14.8942 -14.8942 -14.8558 -14.8558 -14.8437 -14.8437 -14.7761 -14.7761 -14.7229 -14.7229 -7.6109 -7.6109 -6.4615 -6.4615 -0.0504 -0.0504 0.3447 0.3447 1.5164 1.5164 1.8251 1.8251 2.7948 2.7948 3.1973 3.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3899-1.1787 ( 7550 PWs) bands (ev): -17.4549 -17.4549 -17.4477 -17.4477 -17.3807 -17.3807 -17.3439 -17.3439 -14.9052 -14.9052 -14.8937 -14.8937 -14.8559 -14.8559 -14.8436 -14.8436 -14.7761 -14.7761 -14.7226 -14.7226 -7.5652 -7.5652 -6.4193 -6.4193 -0.0799 -0.0799 0.0762 0.0762 1.1147 1.1147 1.5643 1.5643 2.4286 2.4286 3.3131 3.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3899-0.8231 ( 7525 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3439 -17.3439 -14.9048 -14.9048 -14.8935 -14.8935 -14.8559 -14.8559 -14.8436 -14.8436 -14.7763 -14.7763 -14.7224 -14.7224 -7.5464 -7.5464 -6.3718 -6.3718 -0.2236 -0.2236 -0.0215 -0.0215 0.8795 0.8795 1.4147 1.4147 2.1937 2.1937 3.6539 3.6539 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8886 0.1558 ( 7508 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3438 -17.3438 -14.9048 -14.9048 -14.8935 -14.8935 -14.8558 -14.8558 -14.8436 -14.8436 -14.7764 -14.7764 -14.7223 -14.7223 -7.5522 -7.5522 -6.3597 -6.3597 -0.2289 -0.2289 -0.0988 -0.0988 0.9135 0.9135 1.4915 1.4915 2.1012 2.1012 3.7962 3.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8886 0.5115 ( 7529 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3439 -17.3439 -14.9050 -14.9050 -14.8937 -14.8937 -14.8558 -14.8558 -14.8436 -14.8436 -14.7763 -14.7763 -14.7225 -14.7225 -7.5638 -7.5638 -6.3892 -6.3892 -0.2190 -0.2190 -0.0385 -0.0385 1.2363 1.2363 1.4773 1.4773 2.4397 2.4397 3.6126 3.6126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8886 0.8671 ( 7550 PWs) bands (ev): -17.4549 -17.4549 -17.4477 -17.4477 -17.3807 -17.3807 -17.3439 -17.3439 -14.9052 -14.9052 -14.8937 -14.8937 -14.8559 -14.8559 -14.8436 -14.8436 -14.7761 -14.7761 -14.7226 -14.7226 -7.5652 -7.5652 -6.4193 -6.4193 -0.0799 -0.0799 0.0762 0.0762 1.1147 1.1147 1.5643 1.5643 2.4286 2.4286 3.3131 3.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8886-0.5554 ( 7522 PWs) bands (ev): -17.4548 -17.4548 -17.4476 -17.4476 -17.3807 -17.3807 -17.3439 -17.3439 -14.9050 -14.9050 -14.8936 -14.8936 -14.8559 -14.8559 -14.8435 -14.8435 -14.7761 -14.7761 -14.7225 -14.7225 -7.5543 -7.5543 -6.4087 -6.4087 -0.1781 -0.1781 0.0466 0.0466 1.1820 1.1820 1.4094 1.4094 2.5754 2.5754 3.2981 3.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8886-0.1998 ( 7525 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3439 -17.3439 -14.9048 -14.9048 -14.8935 -14.8935 -14.8559 -14.8559 -14.8436 -14.8436 -14.7763 -14.7763 -14.7224 -14.7224 -7.5464 -7.5464 -6.3718 -6.3718 -0.2236 -0.2236 -0.0215 -0.0215 0.8795 0.8795 1.4147 1.4147 2.1937 2.1937 3.6539 3.6539 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5690-0.0000 ( 7539 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3809 -17.3809 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8556 -14.8556 -14.8438 -14.8438 -14.7765 -14.7765 -14.7224 -14.7224 -7.5907 -7.5907 -6.3660 -6.3660 -0.2983 -0.2983 0.0386 0.0386 1.1562 1.1562 1.5412 1.5412 2.3297 2.3297 4.1807 4.1807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5690 0.3556 ( 7515 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9050 -14.9050 -14.8937 -14.8937 -14.8557 -14.8557 -14.8437 -14.8437 -14.7764 -14.7764 -14.7224 -14.7224 -7.5739 -7.5739 -6.3680 -6.3680 -0.2875 -0.2875 -0.0400 -0.0400 1.2189 1.2189 1.3910 1.3910 2.4647 2.4647 3.9713 3.9714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5690 0.7112 ( 7525 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3439 -17.3439 -14.9048 -14.9048 -14.8935 -14.8935 -14.8559 -14.8559 -14.8436 -14.8436 -14.7763 -14.7763 -14.7224 -14.7224 -7.5464 -7.5464 -6.3718 -6.3718 -0.2236 -0.2236 -0.0215 -0.0215 0.8795 0.8795 1.4147 1.4147 2.1937 2.1937 3.6539 3.6539 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5690-0.7112 ( 7525 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3439 -17.3439 -14.9048 -14.9048 -14.8935 -14.8935 -14.8559 -14.8559 -14.8436 -14.8436 -14.7763 -14.7763 -14.7224 -14.7224 -7.5464 -7.5464 -6.3718 -6.3718 -0.2236 -0.2236 -0.0215 -0.0215 0.8795 0.8795 1.4147 1.4147 2.1937 2.1937 3.6539 3.6539 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5690-0.3556 ( 7515 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9050 -14.9050 -14.8937 -14.8937 -14.8557 -14.8557 -14.8437 -14.8437 -14.7764 -14.7764 -14.7224 -14.7224 -7.5739 -7.5739 -6.3680 -6.3680 -0.2875 -0.2875 -0.0400 -0.0400 1.2189 1.2189 1.3910 1.3910 2.4647 2.4647 3.9713 3.9714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4987-0.3117 ( 7515 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3809 -17.3809 -17.3438 -17.3438 -14.9050 -14.9050 -14.8937 -14.8937 -14.8556 -14.8556 -14.8437 -14.8437 -14.7764 -14.7764 -14.7224 -14.7224 -7.5757 -7.5757 -6.3642 -6.3642 -0.2447 -0.2447 -0.1427 -0.1427 1.2705 1.2705 1.4839 1.4839 2.4036 2.4036 3.9224 3.9224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4987 0.0439 ( 7523 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8557 -14.8557 -14.8437 -14.8437 -14.7763 -14.7763 -14.7225 -14.7225 -7.5812 -7.5812 -6.3863 -6.3863 -0.1881 -0.1881 0.0101 0.0101 1.1474 1.1474 1.5509 1.5509 2.3987 2.3987 3.7185 3.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4987 0.3995 ( 7529 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3439 -17.3439 -14.9050 -14.9050 -14.8936 -14.8936 -14.8558 -14.8558 -14.8436 -14.8436 -14.7762 -14.7762 -14.7225 -14.7225 -7.5608 -7.5608 -6.3955 -6.3955 -0.1422 -0.1422 -0.0556 -0.0556 1.1720 1.1720 1.3893 1.3893 2.6195 2.6195 3.3907 3.3907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4987-1.0229 ( 7512 PWs) bands (ev): -17.4548 -17.4548 -17.4476 -17.4476 -17.3807 -17.3807 -17.3439 -17.3439 -14.9049 -14.9049 -14.8935 -14.8935 -14.8559 -14.8559 -14.8435 -14.8435 -14.7762 -14.7762 -14.7224 -14.7224 -7.5428 -7.5428 -6.3793 -6.3793 -0.1532 -0.1532 -0.0578 -0.0578 0.8497 0.8497 1.4334 1.4334 2.2423 2.2423 3.4781 3.4781 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4987-0.6673 ( 7508 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3438 -17.3438 -14.9048 -14.9048 -14.8935 -14.8935 -14.8558 -14.8558 -14.8436 -14.8436 -14.7764 -14.7764 -14.7223 -14.7223 -7.5522 -7.5522 -6.3597 -6.3597 -0.2289 -0.2289 -0.0988 -0.0988 0.9135 0.9135 1.4915 1.4915 2.1012 2.1012 3.7962 3.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1791-0.4675 ( 7523 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3438 -17.3438 -14.9051 -14.9051 -14.8938 -14.8938 -14.8557 -14.8557 -14.8437 -14.8437 -14.7763 -14.7763 -14.7225 -14.7225 -7.5812 -7.5812 -6.3863 -6.3863 -0.1881 -0.1881 0.0101 0.0101 1.1474 1.1474 1.5509 1.5509 2.3987 2.3987 3.7185 3.7185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1791-0.1119 ( 7532 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3808 -17.3808 -17.3439 -17.3439 -14.9056 -14.9056 -14.8942 -14.8942 -14.8556 -14.8556 -14.8438 -14.8438 -14.7762 -14.7762 -14.7228 -14.7228 -7.6205 -7.6205 -6.4415 -6.4415 -0.1578 -0.1578 0.3297 0.3297 1.5588 1.5588 1.8524 1.8524 2.7416 2.7416 3.4495 3.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1791 0.2437 ( 7548 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3808 -17.3808 -17.3440 -17.3440 -14.9057 -14.9057 -14.8942 -14.8942 -14.8558 -14.8558 -14.8437 -14.8437 -14.7761 -14.7761 -14.7229 -14.7229 -7.6109 -7.6109 -6.4615 -6.4615 -0.0504 -0.0504 0.3447 0.3447 1.5164 1.5164 1.8251 1.8251 2.7948 2.7948 3.1973 3.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1791-1.1787 ( 7550 PWs) bands (ev): -17.4549 -17.4549 -17.4477 -17.4477 -17.3807 -17.3807 -17.3439 -17.3439 -14.9052 -14.9052 -14.8937 -14.8937 -14.8559 -14.8559 -14.8436 -14.8436 -14.7761 -14.7761 -14.7226 -14.7226 -7.5652 -7.5652 -6.4193 -6.4193 -0.0799 -0.0799 0.0762 0.0762 1.1147 1.1147 1.5643 1.5643 2.4286 2.4286 3.3131 3.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1791-0.8231 ( 7525 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3439 -17.3439 -14.9048 -14.9048 -14.8935 -14.8935 -14.8559 -14.8559 -14.8436 -14.8436 -14.7763 -14.7763 -14.7224 -14.7224 -7.5464 -7.5464 -6.3718 -6.3718 -0.2236 -0.2236 -0.0215 -0.0215 0.8795 0.8795 1.4147 1.4147 2.1937 2.1937 3.6539 3.6539 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1406-0.6234 ( 7529 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3439 -17.3439 -14.9050 -14.9050 -14.8936 -14.8936 -14.8558 -14.8558 -14.8436 -14.8436 -14.7762 -14.7762 -14.7225 -14.7225 -7.5608 -7.5608 -6.3955 -6.3955 -0.1422 -0.1422 -0.0556 -0.0556 1.1720 1.1720 1.3893 1.3893 2.6195 2.6195 3.3907 3.3907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1406-0.2677 ( 7548 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3808 -17.3808 -17.3440 -17.3440 -14.9057 -14.9057 -14.8942 -14.8942 -14.8558 -14.8558 -14.8437 -14.8437 -14.7761 -14.7761 -14.7229 -14.7229 -7.6109 -7.6109 -6.4615 -6.4615 -0.0504 -0.0504 0.3447 0.3447 1.5164 1.5164 1.8251 1.8251 2.7948 2.7948 3.1973 3.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1406 0.0879 ( 7550 PWs) bands (ev): -17.4552 -17.4552 -17.4481 -17.4481 -17.3808 -17.3808 -17.3440 -17.3440 -14.9060 -14.9060 -14.8945 -14.8945 -14.8558 -14.8558 -14.8438 -14.8438 -14.7760 -14.7760 -14.7232 -14.7232 -7.6346 -7.6346 -6.5134 -6.5134 0.0512 0.0512 0.6239 0.6239 1.9530 1.9530 2.2077 2.2077 2.6331 2.6331 3.2509 3.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1406-1.3346 ( 7538 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3807 -17.3807 -17.3440 -17.3440 -14.9057 -14.9057 -14.8942 -14.8942 -14.8559 -14.8559 -14.8436 -14.8436 -14.7760 -14.7760 -14.7230 -14.7230 -7.6006 -7.6006 -6.4823 -6.4823 0.0692 0.0692 0.3374 0.3374 1.5260 1.5260 1.8720 1.8720 2.5967 2.5967 3.1444 3.1444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1406-0.9790 ( 7522 PWs) bands (ev): -17.4548 -17.4548 -17.4476 -17.4476 -17.3807 -17.3807 -17.3439 -17.3439 -14.9050 -14.9050 -14.8936 -14.8936 -14.8559 -14.8559 -14.8435 -14.8435 -14.7761 -14.7761 -14.7225 -14.7225 -7.5543 -7.5543 -6.4087 -6.4087 -0.1781 -0.1781 0.0466 0.0466 1.1820 1.1820 1.4094 1.4094 2.5754 2.5754 3.2981 3.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1380-0.0000 ( 7512 PWs) bands (ev): -17.4548 -17.4548 -17.4476 -17.4476 -17.3807 -17.3807 -17.3439 -17.3439 -14.9049 -14.9049 -14.8935 -14.8935 -14.8559 -14.8559 -14.8435 -14.8435 -14.7762 -14.7762 -14.7224 -14.7224 -7.5428 -7.5428 -6.3793 -6.3793 -0.1532 -0.1532 -0.0578 -0.0578 0.8497 0.8497 1.4334 1.4334 2.2423 2.2423 3.4781 3.4781 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1380 0.3556 ( 7550 PWs) bands (ev): -17.4549 -17.4549 -17.4477 -17.4477 -17.3807 -17.3807 -17.3439 -17.3439 -14.9052 -14.9052 -14.8937 -14.8937 -14.8559 -14.8559 -14.8436 -14.8436 -14.7761 -14.7761 -14.7226 -14.7226 -7.5652 -7.5652 -6.4193 -6.4193 -0.0799 -0.0799 0.0762 0.0762 1.1147 1.1147 1.5643 1.5643 2.4286 2.4286 3.3131 3.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1380 0.7112 ( 7538 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3807 -17.3807 -17.3440 -17.3440 -14.9057 -14.9057 -14.8942 -14.8942 -14.8559 -14.8559 -14.8436 -14.8436 -14.7760 -14.7760 -14.7230 -14.7230 -7.6006 -7.6006 -6.4823 -6.4823 0.0692 0.0692 0.3374 0.3374 1.5260 1.5260 1.8720 1.8720 2.5967 2.5967 3.1444 3.1444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1380-0.7112 ( 7538 PWs) bands (ev): -17.4550 -17.4550 -17.4479 -17.4479 -17.3807 -17.3807 -17.3440 -17.3440 -14.9057 -14.9057 -14.8942 -14.8942 -14.8559 -14.8559 -14.8436 -14.8436 -14.7760 -14.7760 -14.7230 -14.7230 -7.6006 -7.6006 -6.4823 -6.4823 0.0692 0.0692 0.3374 0.3374 1.5260 1.5260 1.8720 1.8720 2.5967 2.5967 3.1444 3.1444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1380-0.3556 ( 7550 PWs) bands (ev): -17.4549 -17.4549 -17.4477 -17.4477 -17.3807 -17.3807 -17.3439 -17.3439 -14.9052 -14.9052 -14.8937 -14.8937 -14.8559 -14.8559 -14.8436 -14.8436 -14.7761 -14.7761 -14.7226 -14.7226 -7.5652 -7.5652 -6.4193 -6.4193 -0.0799 -0.0799 0.0762 0.0762 1.1147 1.1147 1.5643 1.5643 2.4286 2.4286 3.3131 3.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.1558 ( 7508 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3438 -17.3438 -14.9048 -14.9048 -14.8935 -14.8935 -14.8558 -14.8558 -14.8436 -14.8436 -14.7764 -14.7764 -14.7223 -14.7223 -7.5522 -7.5522 -6.3597 -6.3597 -0.2289 -0.2289 -0.0988 -0.0988 0.9135 0.9135 1.4915 1.4915 2.1012 2.1012 3.7962 3.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184 0.1998 ( 7525 PWs) bands (ev): -17.4547 -17.4547 -17.4476 -17.4476 -17.3808 -17.3808 -17.3439 -17.3439 -14.9048 -14.9048 -14.8935 -14.8935 -14.8559 -14.8559 -14.8436 -14.8436 -14.7763 -14.7763 -14.7224 -14.7224 -7.5464 -7.5464 -6.3718 -6.3718 -0.2236 -0.2236 -0.0215 -0.0215 0.8795 0.8795 1.4147 1.4147 2.1937 2.1937 3.6539 3.6539 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184 0.5554 ( 7522 PWs) bands (ev): -17.4548 -17.4548 -17.4476 -17.4476 -17.3807 -17.3807 -17.3439 -17.3439 -14.9050 -14.9050 -14.8936 -14.8936 -14.8559 -14.8559 -14.8435 -14.8435 -14.7761 -14.7761 -14.7225 -14.7225 -7.5543 -7.5543 -6.4087 -6.4087 -0.1781 -0.1781 0.0466 0.0466 1.1820 1.1820 1.4094 1.4094 2.5754 2.5754 3.2981 3.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.8671 ( 7550 PWs) bands (ev): -17.4549 -17.4549 -17.4477 -17.4477 -17.3807 -17.3807 -17.3439 -17.3439 -14.9052 -14.9052 -14.8937 -14.8937 -14.8559 -14.8559 -14.8436 -14.8436 -14.7761 -14.7761 -14.7226 -14.7226 -7.5652 -7.5652 -6.4193 -6.4193 -0.0799 -0.0799 0.0762 0.0762 1.1147 1.1147 1.5643 1.5643 2.4286 2.4286 3.3131 3.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.5115 ( 7529 PWs) bands (ev): -17.4548 -17.4548 -17.4477 -17.4477 -17.3808 -17.3808 -17.3439 -17.3439 -14.9050 -14.9050 -14.8937 -14.8937 -14.8558 -14.8558 -14.8436 -14.8436 -14.7763 -14.7763 -14.7225 -14.7225 -7.5638 -7.5638 -6.3892 -6.3892 -0.2190 -0.2190 -0.0385 -0.0385 1.2363 1.2363 1.4773 1.4773 2.4397 2.4397 3.6126 3.6126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7687 ev ! total energy = -269.85847192 Ry Harris-Foulkes estimate = -269.85847192 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -188.62714709 Ry hartree contribution = 103.81755096 Ry xc contribution = -64.24485823 Ry ewald contribution = -120.80401351 Ry smearing contrib. (-TS) = -0.00000404 Ry convergence has been achieved in 7 iterations Writing output data file Pb.save init_run : 4.31s CPU 4.41s WALL ( 1 calls) electrons : 112.12s CPU 113.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.16s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 96.07s CPU 96.98s WALL ( 8 calls) sum_band : 15.60s CPU 15.76s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.12s CPU 0.12s WALL ( 8 calls) newd : 0.25s CPU 0.27s WALL ( 8 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1071 calls) cegterg : 95.13s CPU 95.70s WALL ( 504 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.01s WALL ( 504 calls) addusdens : 0.15s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 74.26s CPU 75.02s WALL ( 1942 calls) s_psi : 0.46s CPU 0.53s WALL ( 1942 calls) g_psi : 0.02s CPU 0.04s WALL ( 1375 calls) cdiaghg : 19.79s CPU 19.64s WALL ( 1816 calls) cegterg:over : 1.93s CPU 1.81s WALL ( 1375 calls) cegterg:upda : 0.97s CPU 1.00s WALL ( 1375 calls) cegterg:last : 0.42s CPU 0.44s WALL ( 504 calls) cdiaghg:chol : 0.64s CPU 0.72s WALL ( 1816 calls) cdiaghg:inve : 0.15s CPU 0.14s WALL ( 1816 calls) cdiaghg:para : 2.12s CPU 2.18s WALL ( 3632 calls) Called by h_psi: h_psi:vloc : 72.42s CPU 73.26s WALL ( 1942 calls) h_psi:vnl : 1.81s CPU 1.72s WALL ( 1942 calls) add_vuspsi : 0.79s CPU 0.72s WALL ( 1942 calls) General routines calbec : 1.39s CPU 1.32s WALL ( 2446 calls) fft : 0.30s CPU 0.31s WALL ( 242 calls) ffts : 0.05s CPU 0.04s WALL ( 64 calls) fftw : 83.60s CPU 84.63s WALL ( 232608 calls) interpolate : 0.09s CPU 0.10s WALL ( 64 calls) Parallel routines fft_scatter : 64.44s CPU 65.33s WALL ( 232914 calls) PWSCF : 2m 4.90s CPU 2m 8.49s WALL This run was terminated on: 8:38:26 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=