Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:36:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 14 4 1408 690 108 Max 23 15 5 1421 716 117 Sum 1617 1009 293 101671 50779 8037 bravais-lattice index = 14 lattice parameter (alat) = 8.0075 a.u. unit-cell volume = 1066.2968 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.007525 celldm(2)= 1.000000 celldm(3)= 2.076745 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.076745 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481523 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1605076), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1605076), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1605076), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1605076), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1605076), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1605076), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1605076), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1605076), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1605076), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1605076), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1605076), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1605076), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1605076), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1605076), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1605076), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1605076), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1605076), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1605076), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1605076), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1605076), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1605076), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 101671 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 50779 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 188, 68) NL pseudopotentials 0.24 Mb ( 94, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1421) G-vector shells 0.01 Mb ( 688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 188, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 55.99778, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 20.2 secs total energy = -434.16812313 Ry Harris-Foulkes estimate = -434.72304956 Ry estimated scf accuracy < 0.70548704 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.1 total cpu time spent up to now is 33.7 secs total energy = -434.07961135 Ry Harris-Foulkes estimate = -434.86300478 Ry estimated scf accuracy < 1.92158289 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.0 secs total energy = -434.48288217 Ry Harris-Foulkes estimate = -434.57469528 Ry estimated scf accuracy < 0.29880761 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -434.51796367 Ry Harris-Foulkes estimate = -434.52502101 Ry estimated scf accuracy < 0.01680832 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 2.3 total cpu time spent up to now is 71.8 secs total energy = -434.52105043 Ry Harris-Foulkes estimate = -434.52119930 Ry estimated scf accuracy < 0.00047126 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-07, avg # of iterations = 2.9 total cpu time spent up to now is 87.3 secs total energy = -434.52108310 Ry Harris-Foulkes estimate = -434.52120721 Ry estimated scf accuracy < 0.00032199 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.6 secs total energy = -434.52113133 Ry Harris-Foulkes estimate = -434.52113178 Ry estimated scf accuracy < 0.00000318 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 113.4 secs total energy = -434.52113245 Ry Harris-Foulkes estimate = -434.52113274 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs total energy = -434.52113266 Ry Harris-Foulkes estimate = -434.52113267 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 136.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6369 PWs) bands (ev): -16.6818 -16.6818 -16.3484 -16.3484 -11.6182 -11.6182 -11.6043 -11.6043 -11.5926 -11.5926 -11.5334 -11.5334 -9.0695 -9.0695 -9.0573 -9.0573 -9.0533 -9.0533 -9.0235 -9.0235 -9.0074 -9.0074 -8.9506 -8.9506 -5.9949 -5.9949 -5.6803 -5.6803 -1.3517 -1.3517 -0.5047 -0.5047 1.0692 1.0692 1.1939 1.1939 2.2236 2.2236 2.3795 2.3795 2.4778 2.4778 3.1513 3.1513 3.9681 3.9681 4.4655 4.4655 4.7266 4.7266 5.0983 5.0983 5.4520 5.4520 5.8172 5.8172 7.8782 7.8782 8.7339 8.7339 10.6898 10.6899 10.7238 10.7238 11.7998 11.8000 11.9464 11.9465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1605 ( 6310 PWs) bands (ev): -16.6818 -16.6818 -16.3484 -16.3484 -11.6182 -11.6182 -11.6043 -11.6043 -11.5926 -11.5926 -11.5334 -11.5334 -9.0694 -9.0694 -9.0574 -9.0574 -9.0530 -9.0530 -9.0234 -9.0234 -9.0074 -9.0074 -8.9506 -8.9506 -6.0190 -6.0190 -5.6515 -5.6515 -1.3753 -1.3753 -0.4914 -0.4914 1.0728 1.0728 1.1961 1.1961 2.2236 2.2236 2.3788 2.3788 2.4776 2.4776 3.1946 3.1946 3.8465 3.8465 4.5995 4.5995 4.6571 4.6571 4.9945 4.9945 5.5712 5.5712 6.0186 6.0186 7.5735 7.5735 8.7001 8.7001 10.5874 10.5874 10.7699 10.7699 11.5700 11.5701 11.6648 12.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 6336 PWs) bands (ev): -16.6582 -16.6582 -16.3694 -16.3694 -11.6160 -11.6160 -11.6024 -11.6024 -11.5887 -11.5887 -11.5334 -11.5334 -9.0662 -9.0662 -9.0552 -9.0552 -9.0489 -9.0489 -9.0222 -9.0222 -9.0057 -9.0057 -8.9491 -8.9491 -5.8892 -5.8892 -5.5993 -5.5993 -1.4884 -1.4884 -0.7291 -0.7291 1.1337 1.1337 1.2599 1.2599 2.0928 2.0928 2.3362 2.3362 2.4920 2.4920 2.9260 2.9260 3.6251 3.6251 4.4407 4.4407 4.8460 4.8460 5.1137 5.1137 5.6454 5.6454 5.7470 5.7470 8.3266 8.3266 8.8501 8.8501 10.2401 10.2401 10.7253 10.7253 11.1584 11.1584 11.6086 11.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1605 ( 6341 PWs) bands (ev): -16.6582 -16.6582 -16.3694 -16.3694 -11.6161 -11.6161 -11.6024 -11.6024 -11.5886 -11.5886 -11.5334 -11.5334 -9.0663 -9.0663 -9.0554 -9.0554 -9.0486 -9.0486 -9.0222 -9.0222 -9.0057 -9.0057 -8.9491 -8.9491 -5.9094 -5.9094 -5.5763 -5.5763 -1.4750 -1.4750 -0.7595 -0.7595 1.1181 1.1181 1.2563 1.2563 2.1004 2.1004 2.3354 2.3354 2.4713 2.4713 3.0041 3.0041 3.7111 3.7111 4.4133 4.4133 4.8107 4.8107 5.0254 5.0254 5.6463 5.6463 5.8419 5.8419 8.0722 8.0722 8.8657 8.8657 10.1473 10.1473 10.7796 10.7796 11.2883 11.2883 11.6349 11.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 6340 PWs) bands (ev): -16.5946 -16.5946 -16.4279 -16.4279 -11.6113 -11.6113 -11.6027 -11.6027 -11.5728 -11.5728 -11.5375 -11.5375 -9.0626 -9.0626 -9.0563 -9.0563 -9.0310 -9.0310 -9.0172 -9.0172 -8.9985 -8.9985 -8.9530 -8.9530 -5.6358 -5.6358 -5.4415 -5.4415 -1.7244 -1.7244 -1.2535 -1.2535 1.2725 1.2725 1.4746 1.4746 1.7913 1.7913 2.1065 2.1065 2.3742 2.3742 2.5001 2.5001 3.5936 3.5936 4.5760 4.5760 4.8781 4.8781 5.2725 5.2725 5.5495 5.5495 5.8122 5.8122 8.6509 8.6509 8.9640 8.9640 10.0282 10.0282 10.3969 10.3969 10.7746 10.7746 11.2586 11.2586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1605 ( 6363 PWs) bands (ev): -16.5946 -16.5946 -16.4279 -16.4279 -11.6113 -11.6113 -11.6027 -11.6027 -11.5727 -11.5727 -11.5375 -11.5375 -9.0629 -9.0629 -9.0566 -9.0566 -9.0307 -9.0307 -9.0169 -9.0169 -8.9984 -8.9984 -8.9531 -8.9531 -5.6458 -5.6458 -5.4320 -5.4320 -1.6797 -1.6797 -1.3117 -1.3117 1.2602 1.2602 1.4763 1.4763 1.8398 1.8398 2.1059 2.1059 2.3045 2.3045 2.5232 2.5232 3.7882 3.7882 4.5463 4.5463 4.7765 4.7765 5.2291 5.2291 5.5349 5.5349 5.7944 5.7944 8.5291 8.5291 9.0362 9.0362 9.8025 9.8025 10.5309 10.5309 10.7310 10.7310 11.2900 11.2900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 6322 PWs) bands (ev): -16.5100 -16.5100 -16.5100 -16.5100 -11.6064 -11.6064 -11.6064 -11.6064 -11.5516 -11.5516 -11.5516 -11.5516 -9.0595 -9.0595 -9.0595 -9.0595 -9.0192 -9.0192 -9.0192 -9.0192 -8.9732 -8.9732 -8.9732 -8.9732 -5.4243 -5.4243 -5.4243 -5.4243 -1.6900 -1.6900 -1.6900 -1.6900 1.4594 1.4594 1.4594 1.4594 1.7917 1.7917 1.7917 1.7917 2.3103 2.3103 2.3103 2.3103 4.1194 4.1194 4.1194 4.1194 5.1634 5.1634 5.1634 5.1634 5.6717 5.6717 5.6717 5.6717 8.7614 8.7614 8.7614 8.7614 10.1549 10.1549 10.1549 10.1549 11.0097 11.0097 11.0097 11.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1605 ( 6348 PWs) bands (ev): -16.5100 -16.5100 -16.5100 -16.5100 -11.6065 -11.6065 -11.6065 -11.6065 -11.5515 -11.5515 -11.5515 -11.5515 -9.0599 -9.0599 -9.0599 -9.0599 -9.0188 -9.0188 -9.0188 -9.0188 -8.9733 -8.9733 -8.9733 -8.9733 -5.4247 -5.4247 -5.4247 -5.4247 -1.6938 -1.6938 -1.6938 -1.6938 1.5110 1.5110 1.5110 1.5110 1.7914 1.7914 1.7914 1.7914 2.2493 2.2493 2.2493 2.2493 4.1826 4.1826 4.1826 4.1826 5.1295 5.1295 5.1295 5.1295 5.6415 5.6415 5.6415 5.6415 8.7426 8.7426 8.7426 8.7426 10.1295 10.1295 10.1295 10.1295 10.8474 10.8474 10.8474 10.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.0000 ( 6367 PWs) bands (ev): -16.6373 -16.6373 -16.3872 -16.3872 -11.6131 -11.6131 -11.5984 -11.5984 -11.5877 -11.5877 -11.5334 -11.5334 -9.0617 -9.0617 -9.0512 -9.0512 -9.0455 -9.0455 -9.0236 -9.0236 -9.0035 -9.0035 -8.9484 -8.9484 -5.7902 -5.7902 -5.5244 -5.5244 -1.5785 -1.5785 -0.8977 -0.8977 1.0722 1.0722 1.4352 1.4352 1.9475 1.9475 2.3000 2.3000 2.5124 2.5124 2.8537 2.8537 3.5527 3.5527 4.1954 4.1954 4.5821 4.5821 5.2322 5.2322 5.4950 5.4950 5.8824 5.8824 8.5748 8.5748 8.9178 8.9178 10.3182 10.3182 10.4074 10.4074 11.1591 11.1591 11.3355 11.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.1605 ( 6346 PWs) bands (ev): -16.6373 -16.6373 -16.3872 -16.3872 -11.6131 -11.6131 -11.5983 -11.5983 -11.5877 -11.5877 -11.5334 -11.5334 -9.0617 -9.0617 -9.0515 -9.0515 -9.0452 -9.0452 -9.0235 -9.0235 -9.0035 -9.0035 -8.9484 -8.9484 -5.8068 -5.8068 -5.5064 -5.5064 -1.5502 -1.5502 -0.9404 -0.9404 1.0538 1.0538 1.4405 1.4405 1.9409 1.9409 2.2607 2.2607 2.5125 2.5125 2.9110 2.9110 3.6985 3.6985 4.2565 4.2565 4.5834 4.5834 5.0969 5.0969 5.4313 5.4313 5.8476 5.8476 8.4243 8.4243 8.9837 8.9837 10.2328 10.2328 10.5153 10.5153 11.1033 11.1033 11.2897 11.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333-0.0000 ( 6371 PWs) bands (ev): -16.5814 -16.5814 -16.4370 -16.4370 -11.6073 -11.6073 -11.5969 -11.5969 -11.5758 -11.5758 -11.5367 -11.5367 -9.0564 -9.0564 -9.0486 -9.0486 -9.0320 -9.0320 -9.0202 -9.0202 -8.9965 -8.9965 -8.9525 -8.9525 -5.5557 -5.5557 -5.3800 -5.3800 -1.7318 -1.7318 -1.3092 -1.3092 1.0824 1.0824 1.6068 1.6068 1.7455 1.7455 2.1477 2.1477 2.4521 2.4521 2.5669 2.5669 3.6527 3.6527 4.1607 4.1607 4.5409 4.5409 5.0915 5.0915 5.4311 5.4311 5.5263 5.5263 8.4367 8.4367 9.2697 9.2697 10.0416 10.0416 10.4811 10.4811 10.7736 10.7736 11.3722 11.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.1605 ( 6374 PWs) bands (ev): -16.5814 -16.5814 -16.4370 -16.4370 -11.6073 -11.6073 -11.5969 -11.5969 -11.5758 -11.5758 -11.5367 -11.5367 -9.0565 -9.0565 -9.0488 -9.0488 -9.0316 -9.0316 -9.0201 -9.0201 -8.9965 -8.9965 -8.9525 -8.9525 -5.5633 -5.5633 -5.3729 -5.3729 -1.6965 -1.6965 -1.3572 -1.3572 1.1001 1.1001 1.6246 1.6246 1.7437 1.7437 2.1025 2.1025 2.4601 2.4601 2.5766 2.5766 3.7554 3.7554 4.1746 4.1746 4.5257 4.5257 5.0673 5.0673 5.3600 5.3600 5.5168 5.5168 8.3077 8.3077 9.2223 9.2223 9.9739 9.9739 10.4986 10.4986 10.8322 10.8322 11.3582 11.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.0000 ( 6376 PWs) bands (ev): -16.5080 -16.5080 -16.5074 -16.5074 -11.6031 -11.6031 -11.5996 -11.5996 -11.5623 -11.5623 -11.5434 -11.5434 -9.0527 -9.0527 -9.0506 -9.0506 -9.0291 -9.0291 -9.0150 -9.0150 -8.9761 -8.9761 -8.9685 -8.9685 -5.3673 -5.3673 -5.3602 -5.3602 -1.6745 -1.6745 -1.6734 -1.6734 1.1899 1.1899 1.2854 1.2854 2.0139 2.0139 2.0701 2.0701 2.3224 2.3224 2.4021 2.4021 4.0600 4.0600 4.1415 4.1415 4.6743 4.6743 4.7703 4.7703 5.1559 5.1559 5.4057 5.4057 8.4187 8.4187 9.3136 9.3136 9.9204 9.9204 10.3384 10.3384 10.8115 10.8115 11.5768 11.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.1605 ( 6356 PWs) bands (ev): -16.5080 -16.5080 -16.5074 -16.5074 -11.6031 -11.6031 -11.5996 -11.5996 -11.5623 -11.5623 -11.5434 -11.5434 -9.0528 -9.0528 -9.0509 -9.0509 -9.0285 -9.0285 -9.0150 -9.0150 -8.9764 -8.9764 -8.9683 -8.9683 -5.3675 -5.3675 -5.3604 -5.3604 -1.6808 -1.6808 -1.6800 -1.6800 1.2434 1.2434 1.3337 1.3337 1.9749 1.9749 2.0460 2.0460 2.3219 2.3219 2.3957 2.3957 4.0496 4.0496 4.0731 4.0731 4.6037 4.6037 4.8165 4.8165 5.2331 5.2331 5.4983 5.4983 8.1950 8.1950 9.0195 9.0195 9.9858 9.9858 10.4714 10.4714 10.9199 10.9199 11.5578 11.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.0000 ( 6397 PWs) bands (ev): -16.5469 -16.5469 -16.4635 -16.4635 -11.5998 -11.5998 -11.5838 -11.5838 -11.5788 -11.5788 -11.5385 -11.5385 -9.0499 -9.0499 -9.0347 -9.0347 -9.0281 -9.0281 -9.0172 -9.0172 -8.9952 -8.9952 -8.9552 -8.9552 -5.3732 -5.3732 -5.2613 -5.2613 -1.7396 -1.7396 -1.4792 -1.4792 1.0173 1.0173 1.4769 1.4769 1.9304 1.9304 2.1285 2.1285 2.5738 2.5738 2.6338 2.6338 3.2893 3.2893 3.9812 3.9812 4.3067 4.3067 4.5195 4.5195 4.8696 4.8696 5.3246 5.3246 8.3107 8.3107 9.1939 9.1939 9.7471 9.7471 10.3092 10.3092 11.1856 11.1856 11.6237 11.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.1605 ( 6381 PWs) bands (ev): -16.5469 -16.5469 -16.4635 -16.4635 -11.5998 -11.5998 -11.5837 -11.5837 -11.5789 -11.5789 -11.5385 -11.5385 -9.0497 -9.0497 -9.0342 -9.0342 -9.0284 -9.0284 -9.0174 -9.0174 -8.9954 -8.9954 -8.9551 -8.9551 -5.3759 -5.3759 -5.2589 -5.2589 -1.7257 -1.7257 -1.5078 -1.5078 1.0490 1.0490 1.4526 1.4526 1.9542 1.9542 2.1528 2.1528 2.5764 2.5764 2.6332 2.6332 3.4404 3.4404 3.8160 3.8160 4.2061 4.2061 4.4745 4.4745 4.9847 4.9847 5.3471 5.3471 8.0156 8.0156 9.3701 9.3701 9.7314 9.7314 10.4780 10.4780 11.0556 11.0556 11.3876 11.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.0000 ( 6390 PWs) bands (ev): -16.5034 -16.5034 -16.5029 -16.5029 -11.5954 -11.5954 -11.5866 -11.5866 -11.5675 -11.5675 -11.5434 -11.5434 -9.0467 -9.0467 -9.0386 -9.0386 -9.0209 -9.0209 -9.0116 -9.0116 -8.9837 -8.9837 -8.9654 -8.9654 -5.2404 -5.2404 -5.2332 -5.2332 -1.6670 -1.6670 -1.6651 -1.6651 1.1335 1.1335 1.2301 1.2301 2.1468 2.1468 2.1751 2.1751 2.5265 2.5265 2.5667 2.5667 3.4329 3.4329 3.4873 3.4873 4.2701 4.2701 4.2879 4.2879 4.8876 4.8876 5.0615 5.0615 8.3548 8.3548 8.9956 8.9956 9.7930 9.7930 10.1375 10.1375 11.0517 11.0517 11.5944 11.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.1605 ( 6372 PWs) bands (ev): -16.5034 -16.5034 -16.5029 -16.5029 -11.5953 -11.5953 -11.5865 -11.5865 -11.5676 -11.5676 -11.5434 -11.5434 -9.0464 -9.0464 -9.0381 -9.0381 -9.0211 -9.0211 -9.0120 -9.0120 -8.9839 -8.9839 -8.9652 -8.9652 -5.2402 -5.2402 -5.2330 -5.2330 -1.6760 -1.6760 -1.6743 -1.6743 1.1476 1.1476 1.2356 1.2356 2.1758 2.1758 2.2350 2.2350 2.5345 2.5345 2.5756 2.5756 3.5161 3.5161 3.5169 3.5169 4.0659 4.0659 4.1111 4.1111 4.9555 4.9555 5.1132 5.1132 8.2546 8.2546 9.0206 9.0206 9.7916 9.7916 10.3960 10.3960 10.8891 10.8891 11.2859 11.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 6352 PWs) bands (ev): -16.5009 -16.5009 -16.5009 -16.5009 -11.5880 -11.5880 -11.5880 -11.5880 -11.5544 -11.5544 -11.5544 -11.5544 -9.0436 -9.0436 -9.0436 -9.0436 -9.0046 -9.0046 -9.0046 -9.0046 -8.9787 -8.9787 -8.9787 -8.9787 -5.1700 -5.1700 -5.1700 -5.1700 -1.6749 -1.6749 -1.6749 -1.6749 1.2453 1.2453 1.2453 1.2453 2.3104 2.3104 2.3104 2.3104 2.6647 2.6647 2.6647 2.6647 2.8268 2.8268 2.8268 2.8268 4.0557 4.0557 4.0557 4.0557 5.0684 5.0684 5.0684 5.0684 8.5056 8.5056 8.5056 8.5056 9.8361 9.8361 9.8361 9.8361 11.3298 11.3298 11.3298 11.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1605 ( 6404 PWs) bands (ev): -16.5009 -16.5009 -16.5009 -16.5009 -11.5880 -11.5880 -11.5880 -11.5880 -11.5545 -11.5545 -11.5545 -11.5545 -9.0431 -9.0431 -9.0431 -9.0431 -9.0051 -9.0051 -9.0051 -9.0051 -8.9787 -8.9787 -8.9787 -8.9787 -5.1696 -5.1696 -5.1696 -5.1696 -1.6839 -1.6839 -1.6839 -1.6839 1.2122 1.2122 1.2122 1.2122 2.3702 2.3702 2.3702 2.3702 2.6647 2.6647 2.6647 2.6647 3.0669 3.0669 3.0669 3.0669 3.7740 3.7740 3.7740 3.7740 4.9782 4.9782 4.9782 4.9782 8.7752 8.7752 8.7752 8.7752 9.9325 9.9325 9.9325 9.9325 10.7586 10.7586 10.7586 10.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1667 0.1605 ( 6341 PWs) bands (ev): -16.6582 -16.6582 -16.3694 -16.3694 -11.6161 -11.6161 -11.6024 -11.6024 -11.5886 -11.5886 -11.5334 -11.5334 -9.0663 -9.0663 -9.0554 -9.0554 -9.0486 -9.0486 -9.0222 -9.0222 -9.0057 -9.0057 -8.9491 -8.9491 -5.9094 -5.9094 -5.5763 -5.5763 -1.4750 -1.4750 -0.7595 -0.7595 1.1181 1.1181 1.2563 1.2563 2.1004 2.1004 2.3354 2.3354 2.4713 2.4713 3.0041 3.0041 3.7111 3.7111 4.4133 4.4133 4.8107 4.8107 5.0254 5.0254 5.6463 5.6463 5.8419 5.8419 8.0722 8.0722 8.8657 8.8657 10.1473 10.1473 10.7796 10.7796 11.2883 11.2883 11.6349 11.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3333 0.1605 ( 6363 PWs) bands (ev): -16.5946 -16.5946 -16.4279 -16.4279 -11.6113 -11.6113 -11.6027 -11.6027 -11.5727 -11.5727 -11.5375 -11.5375 -9.0629 -9.0629 -9.0566 -9.0566 -9.0307 -9.0307 -9.0169 -9.0169 -8.9984 -8.9984 -8.9531 -8.9531 -5.6458 -5.6458 -5.4320 -5.4320 -1.6797 -1.6797 -1.3117 -1.3117 1.2602 1.2602 1.4763 1.4763 1.8398 1.8398 2.1059 2.1059 2.3045 2.3045 2.5232 2.5232 3.7882 3.7882 4.5463 4.5463 4.7765 4.7765 5.2291 5.2291 5.5349 5.5349 5.7944 5.7944 8.5291 8.5291 9.0362 9.0362 9.8025 9.8025 10.5309 10.5309 10.7310 10.7310 11.2900 11.2900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.0000 ( 6367 PWs) bands (ev): -16.6373 -16.6373 -16.3872 -16.3872 -11.6131 -11.6131 -11.5984 -11.5984 -11.5877 -11.5877 -11.5334 -11.5334 -9.0617 -9.0617 -9.0512 -9.0512 -9.0455 -9.0455 -9.0236 -9.0236 -9.0035 -9.0035 -8.9484 -8.9484 -5.7902 -5.7902 -5.5244 -5.5244 -1.5785 -1.5785 -0.8977 -0.8977 1.0722 1.0722 1.4352 1.4352 1.9475 1.9475 2.3000 2.3000 2.5124 2.5124 2.8537 2.8537 3.5527 3.5527 4.1954 4.1954 4.5821 4.5821 5.2322 5.2322 5.4950 5.4950 5.8824 5.8824 8.5748 8.5748 8.9178 8.9178 10.3182 10.3182 10.4074 10.4074 11.1591 11.1591 11.3355 11.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.1605 ( 6346 PWs) bands (ev): -16.6373 -16.6373 -16.3872 -16.3872 -11.6131 -11.6131 -11.5983 -11.5983 -11.5877 -11.5877 -11.5334 -11.5334 -9.0617 -9.0617 -9.0515 -9.0515 -9.0452 -9.0452 -9.0235 -9.0235 -9.0035 -9.0035 -8.9484 -8.9484 -5.8068 -5.8068 -5.5064 -5.5064 -1.5502 -1.5502 -0.9404 -0.9404 1.0538 1.0538 1.4405 1.4405 1.9409 1.9409 2.2607 2.2607 2.5125 2.5125 2.9110 2.9110 3.6985 3.6985 4.2565 4.2565 4.5834 4.5834 5.0969 5.0969 5.4313 5.4313 5.8476 5.8476 8.4243 8.4243 8.9837 8.9837 10.2328 10.2328 10.5153 10.5153 11.1033 11.1033 11.2897 11.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667 0.1667 0.1605 ( 6346 PWs) bands (ev): -16.6373 -16.6373 -16.3872 -16.3872 -11.6131 -11.6131 -11.5983 -11.5983 -11.5877 -11.5877 -11.5334 -11.5334 -9.0617 -9.0617 -9.0515 -9.0515 -9.0452 -9.0452 -9.0235 -9.0235 -9.0035 -9.0035 -8.9484 -8.9484 -5.8068 -5.8068 -5.5064 -5.5064 -1.5502 -1.5502 -0.9404 -0.9404 1.0538 1.0538 1.4405 1.4405 1.9409 1.9409 2.2607 2.2607 2.5125 2.5125 2.9110 2.9110 3.6985 3.6985 4.2565 4.2565 4.5834 4.5834 5.0969 5.0969 5.4313 5.4313 5.8476 5.8476 8.4243 8.4243 8.9837 8.9837 10.2328 10.2328 10.5153 10.5153 11.1033 11.1033 11.2897 11.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667-0.0000 ( 6371 PWs) bands (ev): -16.5814 -16.5814 -16.4370 -16.4370 -11.6073 -11.6073 -11.5969 -11.5969 -11.5758 -11.5758 -11.5367 -11.5367 -9.0564 -9.0564 -9.0486 -9.0486 -9.0320 -9.0320 -9.0202 -9.0202 -8.9965 -8.9965 -8.9525 -8.9525 -5.5557 -5.5557 -5.3800 -5.3800 -1.7318 -1.7318 -1.3092 -1.3092 1.0824 1.0824 1.6068 1.6068 1.7455 1.7455 2.1477 2.1477 2.4521 2.4521 2.5669 2.5669 3.6527 3.6527 4.1607 4.1607 4.5409 4.5409 5.0915 5.0915 5.4311 5.4311 5.5263 5.5263 8.4367 8.4367 9.2697 9.2697 10.0416 10.0416 10.4811 10.4811 10.7736 10.7736 11.3722 11.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.3333 0.1605 ( 6374 PWs) bands (ev): -16.5814 -16.5814 -16.4370 -16.4370 -11.6073 -11.6073 -11.5969 -11.5969 -11.5758 -11.5758 -11.5367 -11.5367 -9.0565 -9.0565 -9.0488 -9.0488 -9.0316 -9.0316 -9.0201 -9.0201 -8.9965 -8.9965 -8.9525 -8.9525 -5.5633 -5.5633 -5.3729 -5.3729 -1.6965 -1.6965 -1.3572 -1.3572 1.1001 1.1001 1.6246 1.6246 1.7437 1.7437 2.1025 2.1025 2.4601 2.4601 2.5766 2.5766 3.7554 3.7554 4.1746 4.1746 4.5257 4.5257 5.0673 5.0673 5.3600 5.3600 5.5168 5.5168 8.3077 8.3077 9.2223 9.2223 9.9739 9.9739 10.4986 10.4986 10.8322 10.8322 11.3582 11.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667 0.1605 ( 6374 PWs) bands (ev): -16.5814 -16.5814 -16.4370 -16.4370 -11.6073 -11.6073 -11.5969 -11.5969 -11.5758 -11.5758 -11.5367 -11.5367 -9.0565 -9.0565 -9.0488 -9.0488 -9.0316 -9.0316 -9.0201 -9.0201 -8.9965 -8.9965 -8.9525 -8.9525 -5.5633 -5.5633 -5.3729 -5.3729 -1.6965 -1.6965 -1.3572 -1.3572 1.1001 1.1001 1.6246 1.6246 1.7437 1.7437 2.1025 2.1025 2.4601 2.4601 2.5766 2.5766 3.7554 3.7554 4.1746 4.1746 4.5257 4.5257 5.0673 5.0673 5.3600 5.3600 5.5168 5.5168 8.3077 8.3077 9.2223 9.2223 9.9739 9.9739 10.4986 10.4986 10.8322 10.8322 11.3582 11.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333 0.1667 0.1605 ( 6374 PWs) bands (ev): -16.5814 -16.5814 -16.4370 -16.4370 -11.6073 -11.6073 -11.5969 -11.5969 -11.5758 -11.5758 -11.5367 -11.5367 -9.0565 -9.0565 -9.0488 -9.0488 -9.0316 -9.0316 -9.0201 -9.0201 -8.9965 -8.9965 -8.9525 -8.9525 -5.5633 -5.5633 -5.3729 -5.3729 -1.6965 -1.6965 -1.3572 -1.3572 1.1001 1.1001 1.6246 1.6246 1.7437 1.7437 2.1025 2.1025 2.4601 2.4601 2.5766 2.5766 3.7554 3.7554 4.1746 4.1746 4.5257 4.5257 5.0673 5.0673 5.3600 5.3600 5.5168 5.5168 8.3077 8.3077 9.2223 9.2223 9.9739 9.9739 10.4986 10.4986 10.8322 10.8322 11.3582 11.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667 0.5000 0.1605 ( 6356 PWs) bands (ev): -16.5080 -16.5080 -16.5074 -16.5074 -11.6031 -11.6031 -11.5996 -11.5996 -11.5623 -11.5623 -11.5434 -11.5434 -9.0528 -9.0528 -9.0509 -9.0509 -9.0285 -9.0285 -9.0150 -9.0150 -8.9764 -8.9764 -8.9683 -8.9683 -5.3675 -5.3675 -5.3604 -5.3604 -1.6808 -1.6808 -1.6800 -1.6800 1.2434 1.2434 1.3337 1.3337 1.9749 1.9749 2.0460 2.0460 2.3219 2.3219 2.3957 2.3957 4.0496 4.0496 4.0731 4.0731 4.6037 4.6037 4.8165 4.8165 5.2331 5.2331 5.4983 5.4983 8.1950 8.1950 9.0195 9.0195 9.9858 9.9858 10.4714 10.4714 10.9199 10.9199 11.5578 11.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.0000 ( 6397 PWs) bands (ev): -16.5469 -16.5469 -16.4635 -16.4635 -11.5998 -11.5998 -11.5838 -11.5838 -11.5788 -11.5788 -11.5385 -11.5385 -9.0499 -9.0499 -9.0347 -9.0347 -9.0281 -9.0281 -9.0172 -9.0172 -8.9952 -8.9952 -8.9552 -8.9552 -5.3732 -5.3732 -5.2613 -5.2613 -1.7396 -1.7396 -1.4792 -1.4792 1.0173 1.0173 1.4769 1.4769 1.9304 1.9304 2.1285 2.1285 2.5738 2.5738 2.6338 2.6338 3.2893 3.2893 3.9812 3.9812 4.3067 4.3067 4.5195 4.5195 4.8696 4.8696 5.3246 5.3246 8.3107 8.3107 9.1939 9.1939 9.7471 9.7471 10.3092 10.3092 11.1856 11.1856 11.6237 11.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.1605 ( 6381 PWs) bands (ev): -16.5469 -16.5469 -16.4635 -16.4635 -11.5998 -11.5998 -11.5837 -11.5837 -11.5789 -11.5789 -11.5385 -11.5385 -9.0497 -9.0497 -9.0342 -9.0342 -9.0284 -9.0284 -9.0174 -9.0174 -8.9954 -8.9954 -8.9551 -8.9551 -5.3759 -5.3759 -5.2589 -5.2589 -1.7257 -1.7257 -1.5078 -1.5078 1.0490 1.0490 1.4526 1.4526 1.9542 1.9542 2.1528 2.1528 2.5764 2.5764 2.6332 2.6332 3.4404 3.4404 3.8160 3.8160 4.2061 4.2061 4.4745 4.4745 4.9847 4.9847 5.3471 5.3471 8.0156 8.0156 9.3701 9.3701 9.7314 9.7314 10.4780 10.4780 11.0556 11.0556 11.3876 11.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333 0.3333 0.1605 ( 6381 PWs) bands (ev): -16.5469 -16.5469 -16.4635 -16.4635 -11.5998 -11.5998 -11.5837 -11.5837 -11.5789 -11.5789 -11.5385 -11.5385 -9.0497 -9.0497 -9.0342 -9.0342 -9.0284 -9.0284 -9.0174 -9.0174 -8.9954 -8.9954 -8.9551 -8.9551 -5.3759 -5.3759 -5.2589 -5.2589 -1.7257 -1.7257 -1.5078 -1.5078 1.0490 1.0490 1.4526 1.4526 1.9542 1.9542 2.1528 2.1528 2.5764 2.5764 2.6332 2.6332 3.4404 3.4404 3.8160 3.8160 4.2061 4.2061 4.4745 4.4745 4.9847 4.9847 5.3471 5.3471 8.0156 8.0156 9.3700 9.3700 9.7314 9.7314 10.4780 10.4780 11.0556 11.0556 11.3876 11.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333 0.5000 0.1605 ( 6372 PWs) bands (ev): -16.5034 -16.5034 -16.5029 -16.5029 -11.5953 -11.5953 -11.5865 -11.5865 -11.5676 -11.5676 -11.5434 -11.5434 -9.0464 -9.0464 -9.0381 -9.0381 -9.0211 -9.0211 -9.0120 -9.0120 -8.9839 -8.9839 -8.9652 -8.9652 -5.2402 -5.2402 -5.2330 -5.2330 -1.6760 -1.6760 -1.6743 -1.6743 1.1476 1.1476 1.2356 1.2356 2.1758 2.1758 2.2350 2.2350 2.5345 2.5345 2.5756 2.5756 3.5161 3.5161 3.5169 3.5169 4.0659 4.0659 4.1111 4.1111 4.9555 4.9555 5.1132 5.1132 8.2546 8.2546 9.0206 9.0206 9.7916 9.7916 10.3960 10.3960 10.8891 10.8891 11.2859 11.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7552 ev ! total energy = -434.52113266 Ry Harris-Foulkes estimate = -434.52113267 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.77000027 Ry hartree contribution = 158.92930478 Ry xc contribution = -115.32818292 Ry ewald contribution = -227.35225427 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbIF.save init_run : 9.71s CPU 5.07s WALL ( 1 calls) electrons : 238.45s CPU 129.15s WALL ( 1 calls) Called by init_run: wfcinit : 8.56s CPU 4.41s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 198.27s CPU 108.24s WALL ( 10 calls) sum_band : 36.88s CPU 19.18s WALL ( 10 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.21s CPU 0.12s WALL ( 11 calls) newd : 2.86s CPU 1.48s WALL ( 11 calls) mix_rho : 0.18s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.14s WALL ( 714 calls) cegterg : 195.30s CPU 106.68s WALL ( 340 calls) Called by sum_band: sum_band:bec : 5.19s CPU 2.64s WALL ( 340 calls) addusdens : 0.92s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 139.98s CPU 74.61s WALL ( 1162 calls) s_psi : 4.35s CPU 2.30s WALL ( 1162 calls) g_psi : 0.06s CPU 0.04s WALL ( 788 calls) cdiaghg : 44.45s CPU 25.91s WALL ( 1128 calls) cegterg:over : 5.65s CPU 3.16s WALL ( 788 calls) cegterg:upda : 3.02s CPU 1.60s WALL ( 788 calls) cegterg:last : 0.94s CPU 0.65s WALL ( 340 calls) cdiaghg:chol : 1.82s CPU 0.99s WALL ( 1128 calls) cdiaghg:inve : 1.10s CPU 0.64s WALL ( 1128 calls) cdiaghg:para : 2.96s CPU 1.76s WALL ( 2256 calls) Called by h_psi: h_psi:vloc : 129.26s CPU 68.92s WALL ( 1162 calls) h_psi:vnl : 10.64s CPU 5.64s WALL ( 1162 calls) add_vuspsi : 6.15s CPU 3.22s WALL ( 1162 calls) General routines calbec : 6.18s CPU 3.30s WALL ( 1502 calls) fft : 0.82s CPU 0.44s WALL ( 325 calls) ffts : 0.14s CPU 0.08s WALL ( 84 calls) fftw : 153.90s CPU 81.67s WALL ( 281876 calls) interpolate : 0.31s CPU 0.18s WALL ( 84 calls) Parallel routines fft_scatter : 119.33s CPU 63.56s WALL ( 282285 calls) PWSCF : 4m16.66s CPU 2m24.47s WALL This run was terminated on: 7:39: 5 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=