Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:18:23 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 70 51 13 3053 1864 263 Max 71 52 14 3059 1884 269 Sum 5111 3689 1005 220107 134961 19253 bravais-lattice index = 14 lattice parameter (alat) = 17.0629 a.u. unit-cell volume = 3003.6561 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 17.062915 celldm(2)= 1.000000 celldm(3)= 0.772296 celldm(4)= 0.289280 celldm(5)= 0.289280 celldm(6)= 0.559817 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.559817 0.828616 0.000000 ) a(3) = ( 0.223410 0.118681 0.729688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.675605 -0.196287 ) b(2) = ( 0.000000 1.206831 -0.196287 ) b(3) = ( 0.000000 0.000000 1.370449 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 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 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. # 4 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Tl 13.00 204.38330 Tl( 1.00) Pb 14.00 207.20000 Pb( 1.00) Se 6.00 78.96000 Se( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4568163), wk = 0.0740741 k( 3) = ( 0.0000000 0.4022771 -0.0654290), wk = 0.0740741 k( 4) = ( 0.0000000 0.4022771 0.3913873), wk = 0.0740741 k( 5) = ( 0.0000000 0.4022771 -0.5222453), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2252016 -0.0654290), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2252016 0.3913873), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2252016 -0.5222453), wk = 0.0740741 k( 9) = ( 0.3333333 0.1770755 -0.1308580), wk = 0.0740741 k( 10) = ( 0.3333333 0.1770755 0.3259583), wk = 0.0740741 k( 11) = ( 0.3333333 0.1770755 -0.5876743), wk = 0.0740741 k( 12) = ( 0.3333333 -0.6274788 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.6274788 0.4568163), wk = 0.0740741 k( 14) = ( 0.3333333 -0.6274788 -0.4568163), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 220107 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 134961 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 478, 182) NL pseudopotentials 1.40 Mb ( 239, 384) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3056) G-vector shells 0.02 Mb ( 2933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.31 Mb ( 478, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.13 Mb ( 384, 2, 182) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 151.98578, renormalised to 152.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 94.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.2 secs total energy = -1153.37138265 Ry Harris-Foulkes estimate = -1154.03112452 Ry estimated scf accuracy < 0.91445786 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.6 total cpu time spent up to now is 55.5 secs total energy = -1153.47503659 Ry Harris-Foulkes estimate = -1153.95835691 Ry estimated scf accuracy < 1.05239593 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 5.0 total cpu time spent up to now is 83.3 secs total energy = -1105.37218395 Ry Harris-Foulkes estimate = -1167.45942144 Ry estimated scf accuracy < 73866.61376566 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 7.9 total cpu time spent up to now is 105.1 secs total energy = -1153.63085402 Ry Harris-Foulkes estimate = -1153.51080877 Ry estimated scf accuracy < 0.17939778 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 4.9 total cpu time spent up to now is 123.4 secs total energy = -1153.73315661 Ry Harris-Foulkes estimate = -1153.67465075 Ry estimated scf accuracy < 0.05225869 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 3.9 total cpu time spent up to now is 141.1 secs total energy = -1153.66716029 Ry Harris-Foulkes estimate = -1153.80581002 Ry estimated scf accuracy < 8.32260392 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 3.0 total cpu time spent up to now is 157.1 secs total energy = -1153.74707390 Ry Harris-Foulkes estimate = -1153.74700524 Ry estimated scf accuracy < 0.05878648 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 170.4 secs total energy = -1153.74162997 Ry Harris-Foulkes estimate = -1153.75370970 Ry estimated scf accuracy < 0.65550292 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 183.8 secs total energy = -1153.74765462 Ry Harris-Foulkes estimate = -1153.74788062 Ry estimated scf accuracy < 0.05671642 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 195.7 secs total energy = -1153.74766215 Ry Harris-Foulkes estimate = -1153.74775737 Ry estimated scf accuracy < 0.05074505 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 1.1 total cpu time spent up to now is 207.5 secs total energy = -1153.74737197 Ry Harris-Foulkes estimate = -1153.74805355 Ry estimated scf accuracy < 0.07869197 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 219.3 secs total energy = -1153.74458420 Ry Harris-Foulkes estimate = -1153.74768949 Ry estimated scf accuracy < 0.04405477 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 233.2 secs total energy = -1153.73434769 Ry Harris-Foulkes estimate = -1153.75665227 Ry estimated scf accuracy < 0.92441266 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 248.3 secs total energy = -1153.73639498 Ry Harris-Foulkes estimate = -1153.75820684 Ry estimated scf accuracy < 0.99327676 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 262.0 secs total energy = -1153.74720532 Ry Harris-Foulkes estimate = -1153.74720892 Ry estimated scf accuracy < 0.00008687 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 5.1 total cpu time spent up to now is 283.4 secs total energy = -1153.74720615 Ry Harris-Foulkes estimate = -1153.74728690 Ry estimated scf accuracy < 0.00267902 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 298.6 secs total energy = -1153.74719941 Ry Harris-Foulkes estimate = -1153.74728446 Ry estimated scf accuracy < 0.00325144 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 314.3 secs total energy = -1153.74703940 Ry Harris-Foulkes estimate = -1153.74745322 Ry estimated scf accuracy < 0.01986735 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 330.1 secs total energy = -1153.74721987 Ry Harris-Foulkes estimate = -1153.74727790 Ry estimated scf accuracy < 0.00194856 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 344.1 secs total energy = -1153.74724510 Ry Harris-Foulkes estimate = -1153.74724763 Ry estimated scf accuracy < 0.00001645 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 359.4 secs total energy = -1153.74723109 Ry Harris-Foulkes estimate = -1153.74726286 Ry estimated scf accuracy < 0.00138778 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 374.6 secs total energy = -1153.74724598 Ry Harris-Foulkes estimate = -1153.74724777 Ry estimated scf accuracy < 0.00001527 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 390.0 secs total energy = -1153.74722711 Ry Harris-Foulkes estimate = -1153.74726650 Ry estimated scf accuracy < 0.00186628 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 406.2 secs total energy = -1153.74722007 Ry Harris-Foulkes estimate = -1153.74727594 Ry estimated scf accuracy < 0.00275532 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 421.6 secs total energy = -1153.74724731 Ry Harris-Foulkes estimate = -1153.74724732 Ry estimated scf accuracy < 0.00000075 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 434.8 secs total energy = -1153.74724734 Ry Harris-Foulkes estimate = -1153.74724737 Ry estimated scf accuracy < 0.00000037 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 448.6 secs total energy = -1153.74724733 Ry Harris-Foulkes estimate = -1153.74724739 Ry estimated scf accuracy < 0.00000241 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 462.5 secs total energy = -1153.74724733 Ry Harris-Foulkes estimate = -1153.74724739 Ry estimated scf accuracy < 0.00000243 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 475.8 secs total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724737 Ry estimated scf accuracy < 0.00000027 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 488.4 secs total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724737 Ry estimated scf accuracy < 0.00000020 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 501.1 secs total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724736 Ry estimated scf accuracy < 0.00000005 Ry iteration # 32 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 514.0 secs total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724736 Ry estimated scf accuracy < 0.00000014 Ry iteration # 33 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 527.7 secs total energy = -1153.74724735 Ry Harris-Foulkes estimate = -1153.74724737 Ry estimated scf accuracy < 0.00000087 Ry iteration # 34 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 541.4 secs total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724736 Ry estimated scf accuracy < 0.00000004 Ry iteration # 35 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 554.5 secs total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724737 Ry estimated scf accuracy < 0.00000015 Ry iteration # 36 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 567.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16861 PWs) bands (ev): -54.7381 -54.7381 -54.7375 -54.7375 -29.0235 -29.0235 -29.0187 -29.0187 -21.2989 -21.2989 -21.2780 -21.2780 -21.2755 -21.2755 -21.2672 -21.2672 -10.1609 -10.1609 -10.1569 -10.1569 -10.1450 -10.1450 -10.1421 -10.1421 -7.6355 -7.6355 -7.6278 -7.6278 -7.6184 -7.6184 -7.6032 -7.6032 -7.5798 -7.5798 -7.5707 -7.5707 -5.5001 -5.5001 -4.7017 -4.7017 -4.6470 -4.6470 -4.6187 -4.6187 -4.5019 -4.5019 -4.4755 -4.4755 -4.4277 -4.4277 -4.3782 -4.3782 -4.2855 -4.2855 -4.2634 -4.2634 -4.2417 -4.2417 -4.1743 -4.1743 -4.1463 -4.1463 -4.0771 -4.0771 -4.0755 -4.0755 -4.0097 -4.0097 -2.1475 -2.1475 -2.1210 -2.1210 -2.1042 -2.1042 -2.0856 -2.0856 -2.0756 -2.0756 -2.0678 -2.0678 -2.0604 -2.0604 -2.0594 -2.0594 -2.0433 -2.0433 -2.0223 -2.0223 -2.0182 -2.0182 -1.9929 -1.9929 -0.1168 -0.1168 -0.0448 -0.0448 1.4752 1.4752 2.1250 2.1250 2.1640 2.1640 2.3958 2.3958 3.5844 3.5844 3.9530 3.9530 4.3156 4.3156 4.5150 4.5150 4.6162 4.6162 4.7588 4.7588 4.8021 4.8021 5.0444 5.0444 5.2029 5.2029 5.2327 5.2327 5.4123 5.4123 5.4661 5.4661 5.5463 5.5463 5.6540 5.6540 5.6757 5.6757 5.8186 5.8186 5.9779 5.9779 5.9960 5.9960 6.4738 6.4738 6.5762 6.5762 6.6895 6.6895 6.7522 6.7522 6.9682 6.9682 7.0742 7.0742 8.4246 8.4246 9.2148 9.2148 9.3539 9.3539 9.6017 9.6017 9.6434 9.6434 9.8566 9.8566 9.9770 9.9770 10.0456 10.0456 10.1673 10.1673 10.4579 10.4579 10.5923 10.5923 11.0060 11.0060 11.0157 11.0157 11.3008 11.3008 11.3630 11.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4568 ( 16863 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2843 -21.2843 -21.2728 -21.2728 -21.2680 -21.2680 -10.1605 -10.1605 -10.1584 -10.1584 -10.1439 -10.1439 -10.1423 -10.1423 -7.6420 -7.6420 -7.6335 -7.6335 -7.6104 -7.6104 -7.5989 -7.5989 -7.5779 -7.5779 -7.5728 -7.5728 -5.2845 -5.2845 -4.7958 -4.7958 -4.6669 -4.6669 -4.6376 -4.6376 -4.5365 -4.5365 -4.5294 -4.5294 -4.4451 -4.4451 -4.4241 -4.4241 -4.2702 -4.2702 -4.2663 -4.2663 -4.2426 -4.2426 -4.2315 -4.2315 -4.1701 -4.1701 -4.0880 -4.0880 -4.0137 -4.0137 -4.0017 -4.0017 -2.1360 -2.1360 -2.1232 -2.1232 -2.1176 -2.1176 -2.1079 -2.1079 -2.0725 -2.0725 -2.0668 -2.0668 -2.0540 -2.0540 -2.0455 -2.0455 -2.0338 -2.0338 -2.0262 -2.0262 -2.0038 -2.0038 -1.9977 -1.9977 -0.1068 -0.1068 -0.0707 -0.0707 1.5457 1.5457 2.1413 2.1413 2.4190 2.4190 2.5923 2.5923 3.6000 3.6000 3.7894 3.7894 4.0528 4.0528 4.2513 4.2513 4.4992 4.4992 4.6844 4.6844 4.8467 4.8467 4.9607 4.9607 5.0210 5.0210 5.0735 5.0735 5.3641 5.3641 5.4298 5.4298 5.4840 5.4840 5.5312 5.5312 5.8763 5.8763 5.9219 5.9219 6.1978 6.1978 6.3673 6.3673 6.4929 6.4929 6.6240 6.6240 6.7633 6.7633 6.8576 6.8576 6.9883 6.9883 7.2354 7.2354 8.8772 8.8772 9.0309 9.0309 9.3915 9.3915 9.6509 9.6509 9.7078 9.7078 9.8600 9.8600 9.9994 9.9994 10.0601 10.0601 10.3318 10.3318 10.5385 10.5385 10.6359 10.6359 10.9247 10.9247 11.1141 11.1141 11.3121 11.3121 11.5134 11.5134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4023-0.0654 ( 16885 PWs) bands (ev): -54.7381 -54.7381 -54.7375 -54.7375 -29.0235 -29.0235 -29.0188 -29.0188 -21.2990 -21.2990 -21.2780 -21.2780 -21.2755 -21.2755 -21.2673 -21.2673 -10.1609 -10.1609 -10.1568 -10.1568 -10.1448 -10.1448 -10.1420 -10.1420 -7.6345 -7.6345 -7.6275 -7.6275 -7.6183 -7.6183 -7.6034 -7.6034 -7.5792 -7.5792 -7.5707 -7.5707 -5.3668 -5.3668 -4.9138 -4.9138 -4.6223 -4.6223 -4.5633 -4.5633 -4.5212 -4.5212 -4.5001 -4.5001 -4.4857 -4.4857 -4.4238 -4.4238 -4.2779 -4.2779 -4.2582 -4.2582 -4.2007 -4.2007 -4.1772 -4.1772 -4.1455 -4.1455 -4.1027 -4.1027 -4.0428 -4.0428 -3.9817 -3.9817 -2.1392 -2.1392 -2.1226 -2.1226 -2.1018 -2.1018 -2.0795 -2.0795 -2.0736 -2.0736 -2.0694 -2.0694 -2.0558 -2.0558 -2.0511 -2.0511 -2.0469 -2.0469 -2.0337 -2.0337 -2.0252 -2.0252 -2.0038 -2.0038 0.0064 0.0064 0.0880 0.0880 1.6040 1.6040 1.9463 1.9463 2.3517 2.3517 2.4977 2.4977 3.5043 3.5043 3.7388 3.7388 4.0212 4.0212 4.1998 4.1998 4.4821 4.4821 4.5637 4.5637 4.7429 4.7429 4.8863 4.8863 5.0172 5.0172 5.1115 5.1115 5.2464 5.2464 5.3501 5.3501 5.4519 5.4519 5.7217 5.7217 5.7936 5.7936 6.0667 6.0667 6.1228 6.1228 6.1904 6.1904 6.5513 6.5513 6.6586 6.6586 6.8162 6.8162 7.0195 7.0195 7.1727 7.1727 7.4848 7.4848 9.0130 9.0130 9.3549 9.3549 9.4706 9.4706 9.5942 9.5942 9.8158 9.8158 9.9759 9.9759 10.0336 10.0336 10.1931 10.1931 10.3022 10.3022 10.3804 10.3804 10.5165 10.5165 10.6456 10.6456 11.1078 11.1078 11.2546 11.2546 11.3740 11.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4023 0.3914 ( 16875 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2947 -21.2947 -21.2844 -21.2844 -21.2728 -21.2728 -21.2680 -21.2680 -10.1604 -10.1604 -10.1583 -10.1583 -10.1437 -10.1437 -10.1422 -10.1422 -7.6412 -7.6412 -7.6329 -7.6329 -7.6103 -7.6103 -7.5991 -7.5991 -7.5775 -7.5775 -7.5726 -7.5726 -5.1909 -5.1909 -4.8678 -4.8678 -4.7358 -4.7358 -4.5986 -4.5986 -4.5421 -4.5421 -4.5215 -4.5215 -4.4858 -4.4858 -4.3824 -4.3824 -4.2692 -4.2692 -4.2627 -4.2627 -4.2336 -4.2336 -4.2079 -4.2079 -4.1491 -4.1491 -4.1276 -4.1276 -4.0942 -4.0942 -3.9839 -3.9839 -2.1350 -2.1350 -2.1257 -2.1257 -2.1073 -2.1073 -2.1014 -2.1014 -2.0680 -2.0680 -2.0658 -2.0658 -2.0577 -2.0577 -2.0493 -2.0493 -2.0412 -2.0412 -2.0366 -2.0366 -2.0202 -2.0202 -2.0000 -2.0000 0.0336 0.0336 0.0694 0.0694 1.6708 1.6708 1.9378 1.9378 2.3003 2.3003 2.4636 2.4636 3.6069 3.6069 3.7318 3.7318 3.9655 3.9655 4.3438 4.3438 4.4511 4.4511 4.6440 4.6440 4.7544 4.7544 4.8476 4.8476 5.0571 5.0571 5.1394 5.1394 5.2999 5.2999 5.3639 5.3639 5.6659 5.6659 5.8207 5.8207 5.8939 5.8939 6.0493 6.0493 6.1488 6.1488 6.2432 6.2432 6.3668 6.3668 6.5367 6.5367 6.7712 6.7712 6.9261 6.9261 7.1078 7.1078 7.3609 7.3609 9.0594 9.0594 9.3231 9.3231 9.4466 9.4466 9.5994 9.5994 9.7802 9.7802 9.8835 9.8835 9.9586 9.9586 10.1032 10.1032 10.2802 10.2802 10.3965 10.3965 10.7030 10.7030 10.8177 10.8177 10.9148 10.9148 11.1193 11.1193 11.4124 11.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4023-0.5222 ( 16855 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2843 -21.2843 -21.2728 -21.2728 -21.2679 -21.2679 -10.1604 -10.1604 -10.1583 -10.1583 -10.1437 -10.1437 -10.1422 -10.1422 -7.6411 -7.6411 -7.6330 -7.6330 -7.6103 -7.6103 -7.5991 -7.5991 -7.5775 -7.5775 -7.5726 -7.5726 -5.1663 -5.1663 -4.8293 -4.8293 -4.6904 -4.6904 -4.6255 -4.6255 -4.5931 -4.5931 -4.5525 -4.5525 -4.5164 -4.5164 -4.4241 -4.4241 -4.2711 -4.2711 -4.2630 -4.2630 -4.2422 -4.2422 -4.1958 -4.1958 -4.1779 -4.1779 -4.0911 -4.0911 -4.0440 -4.0440 -3.9850 -3.9850 -2.1340 -2.1340 -2.1255 -2.1255 -2.1077 -2.1077 -2.0997 -2.0997 -2.0701 -2.0701 -2.0668 -2.0668 -2.0591 -2.0591 -2.0500 -2.0500 -2.0446 -2.0446 -2.0268 -2.0268 -2.0129 -2.0129 -1.9991 -1.9991 0.0181 0.0181 0.0982 0.0982 1.7685 1.7685 2.0296 2.0296 2.3237 2.3237 2.4157 2.4157 3.5348 3.5348 3.7238 3.7238 4.0312 4.0312 4.2274 4.2274 4.3610 4.3610 4.4704 4.4704 4.5473 4.5473 4.8293 4.8293 5.0972 5.0972 5.1447 5.1447 5.3329 5.3329 5.3873 5.3873 5.5496 5.5496 5.6820 5.6820 5.7745 5.7745 6.0251 6.0251 6.1383 6.1383 6.2703 6.2703 6.5709 6.5709 6.6855 6.6855 6.8888 6.8888 7.1039 7.1039 7.3561 7.3561 7.4445 7.4445 9.1471 9.1471 9.3296 9.3296 9.5044 9.5044 9.5790 9.5790 9.6828 9.6828 9.8805 9.8805 9.9663 9.9663 10.2061 10.2061 10.2990 10.2990 10.4900 10.4900 10.6600 10.6600 10.8250 10.8250 11.0134 11.0134 11.1677 11.1677 11.3749 11.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2252-0.0654 ( 16885 PWs) bands (ev): -54.7381 -54.7381 -54.7375 -54.7375 -29.0235 -29.0235 -29.0188 -29.0188 -21.2990 -21.2990 -21.2780 -21.2780 -21.2755 -21.2755 -21.2673 -21.2673 -10.1609 -10.1609 -10.1568 -10.1568 -10.1448 -10.1448 -10.1420 -10.1420 -7.6345 -7.6345 -7.6275 -7.6275 -7.6183 -7.6183 -7.6034 -7.6034 -7.5792 -7.5792 -7.5707 -7.5707 -5.3668 -5.3668 -4.9138 -4.9138 -4.6223 -4.6223 -4.5633 -4.5633 -4.5212 -4.5212 -4.5001 -4.5001 -4.4857 -4.4857 -4.4238 -4.4238 -4.2779 -4.2779 -4.2582 -4.2582 -4.2007 -4.2007 -4.1772 -4.1772 -4.1455 -4.1455 -4.1027 -4.1027 -4.0428 -4.0428 -3.9817 -3.9817 -2.1392 -2.1392 -2.1226 -2.1226 -2.1018 -2.1018 -2.0795 -2.0795 -2.0736 -2.0736 -2.0694 -2.0694 -2.0558 -2.0558 -2.0511 -2.0511 -2.0469 -2.0469 -2.0337 -2.0337 -2.0252 -2.0252 -2.0038 -2.0038 0.0064 0.0064 0.0880 0.0880 1.6040 1.6040 1.9463 1.9463 2.3517 2.3517 2.4977 2.4977 3.5043 3.5043 3.7388 3.7388 4.0212 4.0212 4.1998 4.1998 4.4821 4.4821 4.5637 4.5637 4.7429 4.7429 4.8863 4.8863 5.0172 5.0172 5.1115 5.1115 5.2464 5.2464 5.3501 5.3501 5.4519 5.4519 5.7217 5.7217 5.7936 5.7936 6.0667 6.0667 6.1228 6.1228 6.1904 6.1904 6.5513 6.5513 6.6586 6.6586 6.8162 6.8162 7.0195 7.0195 7.1727 7.1727 7.4848 7.4848 9.0130 9.0130 9.3549 9.3549 9.4706 9.4706 9.5942 9.5942 9.8158 9.8158 9.9759 9.9759 10.0336 10.0336 10.1931 10.1931 10.3022 10.3022 10.3804 10.3804 10.5165 10.5165 10.6456 10.6456 11.1078 11.1078 11.2546 11.2546 11.3740 11.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2252 0.3914 ( 16875 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2947 -21.2947 -21.2844 -21.2844 -21.2728 -21.2728 -21.2680 -21.2680 -10.1604 -10.1604 -10.1583 -10.1583 -10.1437 -10.1437 -10.1422 -10.1422 -7.6412 -7.6412 -7.6329 -7.6329 -7.6103 -7.6103 -7.5991 -7.5991 -7.5775 -7.5775 -7.5726 -7.5726 -5.1909 -5.1909 -4.8678 -4.8678 -4.7358 -4.7358 -4.5986 -4.5986 -4.5421 -4.5421 -4.5215 -4.5215 -4.4858 -4.4858 -4.3824 -4.3824 -4.2692 -4.2692 -4.2627 -4.2627 -4.2336 -4.2336 -4.2079 -4.2079 -4.1491 -4.1491 -4.1276 -4.1276 -4.0942 -4.0942 -3.9839 -3.9839 -2.1350 -2.1350 -2.1257 -2.1257 -2.1073 -2.1073 -2.1014 -2.1014 -2.0680 -2.0680 -2.0658 -2.0658 -2.0577 -2.0577 -2.0493 -2.0493 -2.0412 -2.0412 -2.0366 -2.0366 -2.0202 -2.0202 -2.0000 -2.0000 0.0336 0.0336 0.0694 0.0694 1.6708 1.6708 1.9378 1.9378 2.3003 2.3003 2.4636 2.4636 3.6069 3.6069 3.7318 3.7318 3.9655 3.9655 4.3438 4.3438 4.4511 4.4511 4.6440 4.6440 4.7544 4.7544 4.8476 4.8476 5.0571 5.0571 5.1394 5.1394 5.2999 5.2999 5.3639 5.3639 5.6659 5.6659 5.8207 5.8207 5.8939 5.8939 6.0493 6.0493 6.1488 6.1488 6.2432 6.2432 6.3668 6.3668 6.5367 6.5367 6.7712 6.7712 6.9261 6.9261 7.1078 7.1078 7.3609 7.3609 9.0594 9.0594 9.3231 9.3231 9.4466 9.4466 9.5994 9.5994 9.7802 9.7802 9.8835 9.8835 9.9586 9.9586 10.1032 10.1032 10.2802 10.2802 10.3965 10.3965 10.7030 10.7030 10.8177 10.8177 10.9148 10.9148 11.1193 11.1193 11.4124 11.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2252-0.5222 ( 16855 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2843 -21.2843 -21.2728 -21.2728 -21.2679 -21.2679 -10.1604 -10.1604 -10.1583 -10.1583 -10.1437 -10.1437 -10.1422 -10.1422 -7.6411 -7.6411 -7.6330 -7.6330 -7.6103 -7.6103 -7.5991 -7.5991 -7.5775 -7.5775 -7.5726 -7.5726 -5.1663 -5.1663 -4.8293 -4.8293 -4.6904 -4.6904 -4.6255 -4.6255 -4.5931 -4.5931 -4.5525 -4.5525 -4.5164 -4.5164 -4.4241 -4.4241 -4.2711 -4.2711 -4.2630 -4.2630 -4.2422 -4.2422 -4.1958 -4.1958 -4.1779 -4.1779 -4.0911 -4.0911 -4.0440 -4.0440 -3.9850 -3.9850 -2.1340 -2.1340 -2.1255 -2.1255 -2.1077 -2.1077 -2.0997 -2.0997 -2.0701 -2.0701 -2.0668 -2.0668 -2.0591 -2.0591 -2.0500 -2.0500 -2.0446 -2.0446 -2.0268 -2.0268 -2.0129 -2.0129 -1.9991 -1.9991 0.0181 0.0181 0.0982 0.0982 1.7685 1.7685 2.0296 2.0296 2.3237 2.3237 2.4157 2.4157 3.5348 3.5348 3.7238 3.7238 4.0312 4.0312 4.2274 4.2274 4.3610 4.3610 4.4704 4.4704 4.5473 4.5473 4.8293 4.8293 5.0972 5.0972 5.1447 5.1447 5.3329 5.3329 5.3873 5.3873 5.5496 5.5496 5.6820 5.6820 5.7745 5.7745 6.0251 6.0251 6.1383 6.1383 6.2703 6.2703 6.5709 6.5709 6.6855 6.6855 6.8888 6.8888 7.1039 7.1039 7.3561 7.3561 7.4445 7.4445 9.1471 9.1471 9.3296 9.3296 9.5044 9.5044 9.5790 9.5790 9.6828 9.6828 9.8805 9.8805 9.9663 9.9663 10.2061 10.2061 10.2990 10.2990 10.4900 10.4900 10.6600 10.6600 10.8250 10.8250 11.0134 11.0134 11.1677 11.1677 11.3749 11.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1771-0.1309 ( 16863 PWs) bands (ev): -54.7381 -54.7381 -54.7375 -54.7375 -29.0235 -29.0235 -29.0187 -29.0187 -21.2989 -21.2989 -21.2780 -21.2780 -21.2755 -21.2755 -21.2672 -21.2672 -10.1609 -10.1609 -10.1568 -10.1568 -10.1450 -10.1450 -10.1421 -10.1421 -7.6353 -7.6353 -7.6278 -7.6278 -7.6184 -7.6184 -7.6032 -7.6032 -7.5798 -7.5798 -7.5707 -7.5707 -5.4273 -5.4273 -4.6607 -4.6607 -4.6249 -4.6249 -4.6184 -4.6184 -4.5980 -4.5980 -4.5259 -4.5259 -4.4921 -4.4921 -4.3861 -4.3861 -4.2864 -4.2864 -4.2634 -4.2634 -4.2372 -4.2372 -4.2081 -4.2081 -4.1835 -4.1835 -4.0704 -4.0704 -4.0148 -4.0148 -3.9869 -3.9869 -2.1479 -2.1479 -2.1209 -2.1209 -2.1038 -2.1038 -2.0857 -2.0857 -2.0763 -2.0763 -2.0724 -2.0724 -2.0687 -2.0687 -2.0587 -2.0587 -2.0467 -2.0467 -2.0181 -2.0181 -2.0098 -2.0098 -1.9880 -1.9880 -0.0133 -0.0133 0.0221 0.0221 1.7030 1.7030 2.3153 2.3153 2.3276 2.3276 2.4765 2.4765 3.3754 3.3754 3.8372 3.8372 3.9975 3.9975 4.1285 4.1285 4.2552 4.2552 4.3243 4.3243 4.4401 4.4401 4.8229 4.8229 5.0245 5.0245 5.1511 5.1511 5.2515 5.2515 5.2725 5.2725 5.3749 5.3749 5.4383 5.4383 6.0065 6.0065 6.2998 6.2998 6.3277 6.3277 6.5041 6.5041 6.6174 6.6174 6.7216 6.7216 6.8092 6.8092 6.9543 6.9543 7.0993 7.0993 7.8001 7.8001 9.1510 9.1510 9.3923 9.3923 9.4312 9.4312 9.6523 9.6523 9.8297 9.8297 9.8955 9.8955 9.9876 9.9876 10.1650 10.1650 10.2207 10.2207 10.5324 10.5324 10.6032 10.6032 10.7948 10.7948 10.9603 10.9603 11.2014 11.2014 11.4134 11.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1771 0.3260 ( 16866 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2843 -21.2843 -21.2728 -21.2728 -21.2680 -21.2680 -10.1605 -10.1605 -10.1584 -10.1584 -10.1439 -10.1439 -10.1423 -10.1423 -7.6420 -7.6420 -7.6333 -7.6333 -7.6103 -7.6103 -7.5989 -7.5989 -7.5779 -7.5779 -7.5727 -7.5727 -5.2717 -5.2717 -4.8496 -4.8496 -4.6779 -4.6779 -4.6600 -4.6600 -4.5382 -4.5382 -4.4655 -4.4655 -4.3960 -4.3960 -4.3599 -4.3599 -4.2697 -4.2697 -4.2657 -4.2657 -4.2372 -4.2372 -4.2317 -4.2317 -4.1735 -4.1735 -4.1407 -4.1407 -4.0431 -4.0431 -4.0322 -4.0322 -2.1370 -2.1370 -2.1250 -2.1250 -2.1197 -2.1197 -2.1101 -2.1101 -2.0734 -2.0734 -2.0702 -2.0702 -2.0584 -2.0584 -2.0465 -2.0465 -2.0371 -2.0371 -2.0319 -2.0319 -2.0040 -2.0040 -2.0020 -2.0020 -0.0339 -0.0339 -0.0238 -0.0238 1.6412 1.6412 2.0455 2.0455 2.2915 2.2915 2.3143 2.3143 3.6085 3.6085 3.9372 3.9372 4.2596 4.2596 4.4221 4.4221 4.5004 4.5004 4.5466 4.5466 4.8951 4.8951 4.9525 4.9525 5.0877 5.0877 5.2103 5.2103 5.2676 5.2676 5.3799 5.3799 5.5876 5.5876 5.7166 5.7166 5.8871 5.8871 6.0237 6.0237 6.1600 6.1600 6.2971 6.2971 6.3571 6.3571 6.4558 6.4558 6.5698 6.5698 6.7774 6.7774 6.9290 6.9290 7.3040 7.3040 9.1779 9.1779 9.3146 9.3146 9.3601 9.3601 9.4864 9.4864 9.6069 9.6069 9.7261 9.7261 9.9153 9.9153 10.0120 10.0120 10.2089 10.2089 10.3334 10.3334 10.6118 10.6118 10.8794 10.8794 11.1096 11.1096 11.2635 11.2635 11.5057 11.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1771-0.5877 ( 16879 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2844 -21.2844 -21.2728 -21.2728 -21.2680 -21.2680 -10.1605 -10.1605 -10.1584 -10.1584 -10.1438 -10.1438 -10.1423 -10.1423 -7.6419 -7.6419 -7.6334 -7.6334 -7.6103 -7.6103 -7.5990 -7.5990 -7.5779 -7.5779 -7.5727 -7.5727 -5.2205 -5.2205 -4.8386 -4.8386 -4.6226 -4.6226 -4.6177 -4.6177 -4.5854 -4.5854 -4.5306 -4.5306 -4.4696 -4.4696 -4.4446 -4.4446 -4.2744 -4.2744 -4.2674 -4.2674 -4.2504 -4.2504 -4.2359 -4.2359 -4.2072 -4.2072 -4.0901 -4.0901 -4.0102 -4.0102 -3.9760 -3.9760 -2.1372 -2.1372 -2.1249 -2.1249 -2.1175 -2.1175 -2.1101 -2.1101 -2.0735 -2.0735 -2.0699 -2.0699 -2.0590 -2.0590 -2.0475 -2.0475 -2.0394 -2.0394 -2.0239 -2.0239 -1.9991 -1.9991 -1.9930 -1.9930 -0.0270 -0.0270 -0.0127 -0.0127 1.8519 1.8519 2.0850 2.0850 2.4606 2.4606 2.5244 2.5244 3.5231 3.5231 3.6292 3.6292 3.8160 3.8160 3.8899 3.8899 4.0843 4.0843 4.7132 4.7132 4.7523 4.7523 4.9581 4.9581 5.1449 5.1449 5.2042 5.2042 5.3171 5.3171 5.4204 5.4204 5.6425 5.6425 5.7961 5.7961 5.9763 5.9763 6.0772 6.0772 6.3003 6.3003 6.3910 6.3910 6.4532 6.4532 6.5444 6.5444 6.6979 6.6979 6.8898 6.8898 7.0309 7.0309 7.5226 7.5226 9.1859 9.1859 9.2429 9.2429 9.4522 9.4522 9.5624 9.5624 9.8000 9.8000 9.9052 9.9052 10.0650 10.0650 10.1424 10.1424 10.2546 10.2546 10.3747 10.3747 10.5104 10.5104 10.7397 10.7397 11.3030 11.3030 11.5011 11.5011 11.6408 11.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6275 0.0000 ( 16890 PWs) bands (ev): -54.7381 -54.7381 -54.7375 -54.7375 -29.0235 -29.0235 -29.0187 -29.0187 -21.2990 -21.2990 -21.2780 -21.2780 -21.2755 -21.2755 -21.2672 -21.2672 -10.1609 -10.1609 -10.1568 -10.1568 -10.1448 -10.1448 -10.1420 -10.1420 -7.6343 -7.6343 -7.6275 -7.6275 -7.6183 -7.6183 -7.6034 -7.6034 -7.5792 -7.5792 -7.5707 -7.5707 -5.3129 -5.3129 -4.9122 -4.9122 -4.6253 -4.6253 -4.5913 -4.5913 -4.5570 -4.5570 -4.5385 -4.5385 -4.4943 -4.4943 -4.4192 -4.4192 -4.2821 -4.2821 -4.2625 -4.2625 -4.2229 -4.2229 -4.1892 -4.1892 -4.1148 -4.1148 -4.0648 -4.0648 -4.0248 -4.0248 -4.0007 -4.0007 -2.1419 -2.1419 -2.1185 -2.1185 -2.1028 -2.1028 -2.0786 -2.0786 -2.0774 -2.0774 -2.0707 -2.0707 -2.0588 -2.0588 -2.0528 -2.0528 -2.0487 -2.0487 -2.0275 -2.0275 -2.0228 -2.0228 -2.0000 -2.0000 0.0363 0.0363 0.1501 0.1501 1.8407 1.8407 1.8761 1.8761 2.4081 2.4081 2.5122 2.5122 3.3768 3.3768 3.8724 3.8724 3.8991 3.8991 4.1601 4.1601 4.2276 4.2276 4.5426 4.5426 4.6146 4.6146 4.7645 4.7645 4.8459 4.8459 4.9640 4.9640 5.1197 5.1197 5.2410 5.2410 5.3957 5.3957 5.6567 5.6567 5.7021 5.7021 5.8745 5.8745 6.2539 6.2539 6.4015 6.4015 6.7098 6.7098 6.9528 6.9528 7.0369 7.0369 7.1921 7.1921 7.5130 7.5130 7.6623 7.6623 9.3361 9.3361 9.5588 9.5588 9.6039 9.6039 9.6867 9.6867 9.8353 9.8353 9.9424 9.9424 10.0734 10.0734 10.1630 10.1630 10.2910 10.2910 10.4151 10.4151 10.5801 10.5801 10.6726 10.6726 10.9172 10.9172 11.1068 11.1068 11.3700 11.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6275 0.4568 ( 16851 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2843 -21.2843 -21.2728 -21.2728 -21.2680 -21.2680 -10.1604 -10.1604 -10.1583 -10.1583 -10.1437 -10.1437 -10.1422 -10.1422 -7.6411 -7.6411 -7.6329 -7.6329 -7.6103 -7.6103 -7.5991 -7.5991 -7.5775 -7.5775 -7.5726 -7.5726 -5.1508 -5.1508 -4.8595 -4.8595 -4.7401 -4.7401 -4.6365 -4.6365 -4.5690 -4.5690 -4.5288 -4.5288 -4.4504 -4.4504 -4.4195 -4.4195 -4.2704 -4.2704 -4.2649 -4.2649 -4.2314 -4.2314 -4.2062 -4.2062 -4.1769 -4.1769 -4.1055 -4.1055 -4.0434 -4.0434 -4.0176 -4.0176 -2.1338 -2.1338 -2.1278 -2.1278 -2.1068 -2.1068 -2.1015 -2.1015 -2.0703 -2.0703 -2.0669 -2.0669 -2.0611 -2.0611 -2.0503 -2.0503 -2.0466 -2.0466 -2.0290 -2.0290 -2.0128 -2.0128 -2.0074 -2.0074 0.0577 0.0577 0.1253 0.1253 1.8148 1.8148 1.9958 1.9958 2.2480 2.2480 2.3512 2.3512 3.5005 3.5005 3.6999 3.6999 3.9804 3.9804 4.1850 4.1850 4.3444 4.3444 4.6349 4.6349 4.7193 4.7193 4.8727 4.8727 4.9548 4.9548 5.1222 5.1222 5.3314 5.3314 5.5256 5.5256 5.6065 5.6065 5.7776 5.7776 5.8560 5.8560 5.9679 5.9679 6.1616 6.1616 6.3349 6.3349 6.5754 6.5754 6.7605 6.7605 6.8079 6.8079 6.9036 6.9036 7.0810 7.0810 7.4014 7.4014 9.3121 9.3121 9.3908 9.3908 9.4651 9.4651 9.5977 9.5977 9.7363 9.7363 9.8548 9.8548 10.0860 10.0860 10.1519 10.1519 10.2425 10.2425 10.3758 10.3758 10.5033 10.5033 10.6944 10.6944 11.0833 11.0833 11.1762 11.1762 11.3340 11.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6275-0.4568 ( 16851 PWs) bands (ev): -54.7379 -54.7379 -54.7376 -54.7376 -29.0223 -29.0223 -29.0199 -29.0199 -21.2946 -21.2946 -21.2843 -21.2843 -21.2728 -21.2728 -21.2680 -21.2680 -10.1604 -10.1604 -10.1583 -10.1583 -10.1437 -10.1437 -10.1422 -10.1422 -7.6411 -7.6411 -7.6329 -7.6329 -7.6103 -7.6103 -7.5991 -7.5991 -7.5775 -7.5775 -7.5726 -7.5726 -5.1508 -5.1508 -4.8595 -4.8595 -4.7401 -4.7401 -4.6365 -4.6365 -4.5690 -4.5690 -4.5288 -4.5288 -4.4504 -4.4504 -4.4195 -4.4195 -4.2704 -4.2704 -4.2649 -4.2649 -4.2314 -4.2314 -4.2062 -4.2062 -4.1769 -4.1769 -4.1055 -4.1055 -4.0434 -4.0434 -4.0176 -4.0176 -2.1338 -2.1338 -2.1278 -2.1278 -2.1068 -2.1068 -2.1015 -2.1015 -2.0703 -2.0703 -2.0669 -2.0669 -2.0611 -2.0611 -2.0503 -2.0503 -2.0466 -2.0466 -2.0290 -2.0290 -2.0128 -2.0128 -2.0074 -2.0074 0.0577 0.0577 0.1253 0.1253 1.8148 1.8148 1.9958 1.9958 2.2480 2.2480 2.3512 2.3512 3.5005 3.5005 3.6999 3.6999 3.9804 3.9804 4.1850 4.1850 4.3444 4.3444 4.6349 4.6349 4.7193 4.7193 4.8727 4.8727 4.9548 4.9548 5.1222 5.1222 5.3314 5.3314 5.5256 5.5256 5.6065 5.6065 5.7776 5.7776 5.8560 5.8560 5.9679 5.9679 6.1616 6.1616 6.3349 6.3349 6.5754 6.5754 6.7605 6.7605 6.8079 6.8079 6.9036 6.9036 7.0810 7.0810 7.4014 7.4014 9.3121 9.3121 9.3908 9.3908 9.4651 9.4651 9.5977 9.5977 9.7363 9.7363 9.8548 9.8548 10.0860 10.0860 10.1519 10.1519 10.2425 10.2425 10.3758 10.3758 10.5033 10.5033 10.6944 10.6944 11.0833 11.0833 11.1762 11.1762 11.3340 11.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0998 ev ! total energy = -1153.74724736 Ry Harris-Foulkes estimate = -1153.74724736 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -280.74780462 Ry hartree contribution = 224.25902738 Ry xc contribution = -328.03773163 Ry ewald contribution = -769.22073850 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 36 iterations Writing output data file HfTl2PbSe4.save init_run : 5.93s CPU 6.07s WALL ( 1 calls) electrons : 552.28s CPU 556.64s WALL ( 1 calls) Called by init_run: wfcinit : 5.09s CPU 5.14s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 472.64s CPU 476.04s WALL ( 37 calls) sum_band : 71.30s CPU 72.03s WALL ( 37 calls) v_of_rho : 0.29s CPU 0.29s WALL ( 37 calls) v_h : 0.03s CPU 0.03s WALL ( 37 calls) v_xc : 0.26s CPU 0.27s WALL ( 37 calls) newd : 7.67s CPU 7.72s WALL ( 37 calls) mix_rho : 0.33s CPU 0.34s WALL ( 37 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.85s WALL ( 1050 calls) cegterg : 459.93s CPU 463.06s WALL ( 518 calls) Called by sum_band: sum_band:bec : 6.26s CPU 6.26s WALL ( 518 calls) addusdens : 6.12s CPU 6.15s WALL ( 37 calls) Called by *egterg: h_psi : 268.67s CPU 271.64s WALL ( 1933 calls) s_psi : 51.24s CPU 51.34s WALL ( 1933 calls) g_psi : 0.43s CPU 0.40s WALL ( 1401 calls) cdiaghg : 88.77s CPU 89.04s WALL ( 1905 calls) cegterg:over : 19.98s CPU 19.97s WALL ( 1401 calls) cegterg:upda : 13.76s CPU 13.76s WALL ( 1401 calls) cegterg:last : 6.92s CPU 6.90s WALL ( 525 calls) cdiaghg:chol : 4.10s CPU 4.20s WALL ( 1905 calls) cdiaghg:inve : 3.34s CPU 3.30s WALL ( 1905 calls) cdiaghg:para : 6.90s CPU 6.96s WALL ( 3810 calls) Called by h_psi: h_psi:vloc : 220.52s CPU 223.56s WALL ( 1933 calls) h_psi:vnl : 47.30s CPU 47.31s WALL ( 1933 calls) add_vuspsi : 24.30s CPU 24.27s WALL ( 1933 calls) General routines calbec : 32.64s CPU 32.70s WALL ( 2451 calls) fft : 0.77s CPU 0.75s WALL ( 1141 calls) ffts : 0.16s CPU 0.14s WALL ( 296 calls) fftw : 257.39s CPU 260.63s WALL ( 1086932 calls) interpolate : 0.35s CPU 0.34s WALL ( 296 calls) Parallel routines fft_scatter : 143.87s CPU 145.72s WALL ( 1088369 calls) PWSCF : 9m29.58s CPU 9m38.47s WALL This run was terminated on: 23:28: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=