Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:40:52 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 56 53 14 2183 1990 283 Max 57 54 15 2187 2010 288 Sum 4069 3827 1037 157263 144067 20485 bravais-lattice index = 14 lattice parameter (alat) = 17.0277 a.u. unit-cell volume = 3015.9366 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.027701 celldm(2)= 1.000000 celldm(3)= 0.778643 celldm(4)= 0.287557 celldm(5)= 0.287557 celldm(6)= 0.558036 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.558036 0.829816 0.000000 ) a(3) = ( 0.223904 0.119252 0.736160 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.672482 -0.195215 ) b(2) = ( 0.000000 1.205086 -0.195215 ) b(3) = ( 0.000000 0.000000 1.358401 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for 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 Zr 4.00 91.22400 Zr( 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 0.4528002), wk = 0.0740741 k( 3) = ( 0.0000000 0.4016952 -0.0650716), wk = 0.0740741 k( 4) = ( 0.0000000 0.4016952 0.3877286), wk = 0.0740741 k( 5) = ( 0.0000000 0.4016952 -0.5178718), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2241606 -0.0650716), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2241606 0.3877286), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2241606 -0.5178718), wk = 0.0740741 k( 9) = ( 0.3333333 0.1775347 -0.1301432), wk = 0.0740741 k( 10) = ( 0.3333333 0.1775347 0.3226571), wk = 0.0740741 k( 11) = ( 0.3333333 0.1775347 -0.5829434), wk = 0.0740741 k( 12) = ( 0.3333333 -0.6258558 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.6258558 0.4528002), wk = 0.0740741 k( 14) = ( 0.3333333 -0.6258558 -0.4528002), 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: 157263 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 144067 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 504, 164) NL pseudopotentials 1.34 Mb ( 252, 348) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2187) G-vector shells 0.02 Mb ( 2187) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 504, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.74 Mb ( 348, 2, 164) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 135.98508, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 83.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -922.58149348 Ry Harris-Foulkes estimate = -923.26684758 Ry estimated scf accuracy < 0.92210092 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 4.6 total cpu time spent up to now is 55.2 secs total energy = -922.53673597 Ry Harris-Foulkes estimate = -923.32026013 Ry estimated scf accuracy < 1.76974579 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 4.9 total cpu time spent up to now is 76.8 secs total energy = -921.28232404 Ry Harris-Foulkes estimate = -923.71814751 Ry estimated scf accuracy < 293.75256740 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 93.8 secs total energy = -922.85120481 Ry Harris-Foulkes estimate = -923.10497480 Ry estimated scf accuracy < 1.88750640 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.3 total cpu time spent up to now is 107.2 secs total energy = -922.94802785 Ry Harris-Foulkes estimate = -923.01132115 Ry estimated scf accuracy < 2.43741777 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 119.9 secs total energy = -922.98095834 Ry Harris-Foulkes estimate = -922.99398404 Ry estimated scf accuracy < 0.43030998 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 1.5 total cpu time spent up to now is 131.2 secs total energy = -922.98483182 Ry Harris-Foulkes estimate = -922.98746562 Ry estimated scf accuracy < 0.03212947 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 6.4 total cpu time spent up to now is 150.4 secs total energy = -922.97084276 Ry Harris-Foulkes estimate = -923.00205415 Ry estimated scf accuracy < 1.58483630 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.0 total cpu time spent up to now is 165.4 secs total energy = -922.98659849 Ry Harris-Foulkes estimate = -922.98697280 Ry estimated scf accuracy < 0.01989652 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 178.4 secs total energy = -922.98539384 Ry Harris-Foulkes estimate = -922.98805119 Ry estimated scf accuracy < 0.13612331 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 191.3 secs total energy = -922.98667789 Ry Harris-Foulkes estimate = -922.98681901 Ry estimated scf accuracy < 0.01197348 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 203.0 secs total energy = -922.98651309 Ry Harris-Foulkes estimate = -922.98672544 Ry estimated scf accuracy < 0.00592906 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 216.2 secs total energy = -922.98576407 Ry Harris-Foulkes estimate = -922.98733141 Ry estimated scf accuracy < 0.06397934 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.1 total cpu time spent up to now is 230.3 secs total energy = -922.98579417 Ry Harris-Foulkes estimate = -922.98760860 Ry estimated scf accuracy < 0.05657425 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 243.7 secs total energy = -922.98662151 Ry Harris-Foulkes estimate = -922.98668302 Ry estimated scf accuracy < 0.00192748 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 256.3 secs total energy = -922.98664281 Ry Harris-Foulkes estimate = -922.98667634 Ry estimated scf accuracy < 0.00100675 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 269.6 secs total energy = -922.98661552 Ry Harris-Foulkes estimate = -922.98672009 Ry estimated scf accuracy < 0.00475574 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 282.8 secs total energy = -922.98664902 Ry Harris-Foulkes estimate = -922.98668314 Ry estimated scf accuracy < 0.00152491 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 295.4 secs total energy = -922.98666644 Ry Harris-Foulkes estimate = -922.98666821 Ry estimated scf accuracy < 0.00002562 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 307.3 secs total energy = -922.98666703 Ry Harris-Foulkes estimate = -922.98666712 Ry estimated scf accuracy < 0.00000060 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 323.3 secs total energy = -922.98666710 Ry Harris-Foulkes estimate = -922.98666714 Ry estimated scf accuracy < 0.00000029 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 339.5 secs total energy = -922.98666691 Ry Harris-Foulkes estimate = -922.98666737 Ry estimated scf accuracy < 0.00002053 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 355.2 secs total energy = -922.98666702 Ry Harris-Foulkes estimate = -922.98666724 Ry estimated scf accuracy < 0.00000988 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 370.6 secs total energy = -922.98666709 Ry Harris-Foulkes estimate = -922.98666719 Ry estimated scf accuracy < 0.00000335 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 384.4 secs total energy = -922.98666714 Ry Harris-Foulkes estimate = -922.98666714 Ry estimated scf accuracy < 0.00000012 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 397.1 secs total energy = -922.98666714 Ry Harris-Foulkes estimate = -922.98666714 Ry estimated scf accuracy < 0.00000019 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 409.9 secs total energy = -922.98666714 Ry Harris-Foulkes estimate = -922.98666714 Ry estimated scf accuracy < 0.00000021 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 423.0 secs total energy = -922.98666714 Ry Harris-Foulkes estimate = -922.98666714 Ry estimated scf accuracy < 0.00000030 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 436.8 secs total energy = -922.98666712 Ry Harris-Foulkes estimate = -922.98666717 Ry estimated scf accuracy < 0.00000250 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 450.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17989 PWs) bands (ev): -10.8025 -10.8025 -10.7987 -10.7987 -10.7887 -10.7887 -10.7856 -10.7856 -8.2784 -8.2784 -8.2701 -8.2701 -8.2610 -8.2610 -8.2451 -8.2451 -8.2223 -8.2223 -8.2131 -8.2131 -6.0434 -6.0434 -5.3316 -5.3316 -5.2796 -5.2796 -5.2326 -5.2326 -5.1322 -5.1322 -5.1029 -5.1029 -5.0568 -5.0568 -5.0165 -5.0165 -4.9023 -4.9023 -4.8796 -4.8796 -4.8590 -4.8590 -4.7914 -4.7914 -4.7631 -4.7631 -4.6997 -4.6997 -4.6983 -4.6983 -4.6210 -4.6210 -2.7617 -2.7617 -2.7362 -2.7362 -2.7182 -2.7182 -2.7006 -2.7006 -2.6924 -2.6924 -2.6847 -2.6847 -2.6776 -2.6776 -2.6774 -2.6774 -2.6595 -2.6595 -2.6390 -2.6390 -2.6339 -2.6339 -2.6089 -2.6089 -0.7341 -0.7341 -0.6981 -0.6981 0.9925 0.9925 1.5058 1.5058 1.5446 1.5446 1.8557 1.8557 2.9803 2.9803 3.7003 3.7003 3.7066 3.7066 3.9179 3.9179 3.9792 3.9792 4.1168 4.1168 4.1770 4.1770 4.5093 4.5093 4.5995 4.5995 4.6953 4.6953 4.8594 4.8594 4.8810 4.8810 5.0083 5.0083 5.0235 5.0235 5.0875 5.0875 5.1892 5.1892 5.3556 5.3556 5.4616 5.4616 5.8243 5.8243 5.9467 5.9467 6.0983 6.0983 6.1081 6.1081 6.3516 6.3516 6.4914 6.4914 7.8649 7.8649 8.4363 8.4363 8.5728 8.5728 8.6659 8.6659 8.7480 8.7480 8.9748 8.9748 8.9770 8.9770 9.1492 9.1492 9.4797 9.4797 9.6462 9.6462 9.6735 9.6735 10.3180 10.3180 10.3550 10.3550 10.3853 10.3853 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 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 0.4528 ( 17993 PWs) bands (ev): -10.8022 -10.8022 -10.8002 -10.8002 -10.7874 -10.7874 -10.7858 -10.7858 -8.2843 -8.2843 -8.2758 -8.2758 -8.2530 -8.2530 -8.2415 -8.2415 -8.2202 -8.2202 -8.2151 -8.2151 -5.8438 -5.8438 -5.3924 -5.3924 -5.2937 -5.2937 -5.2648 -5.2648 -5.1684 -5.1684 -5.1560 -5.1560 -5.0797 -5.0797 -5.0607 -5.0607 -4.8864 -4.8864 -4.8825 -4.8825 -4.8609 -4.8609 -4.8509 -4.8509 -4.7910 -4.7910 -4.7030 -4.7030 -4.6298 -4.6298 -4.6186 -4.6186 -2.7499 -2.7499 -2.7377 -2.7377 -2.7333 -2.7333 -2.7238 -2.7238 -2.6893 -2.6893 -2.6831 -2.6831 -2.6705 -2.6705 -2.6627 -2.6627 -2.6520 -2.6520 -2.6424 -2.6424 -2.6190 -2.6190 -2.6133 -2.6133 -0.7217 -0.7217 -0.7033 -0.7033 1.0093 1.0093 1.5288 1.5288 1.8119 1.8119 1.9720 1.9720 3.1290 3.1290 3.1791 3.1791 3.5646 3.5646 3.7632 3.7632 4.0151 4.0151 4.1856 4.1856 4.2486 4.2486 4.3434 4.3434 4.4123 4.4123 4.4858 4.4858 4.7758 4.7758 4.8201 4.8201 4.8814 4.8814 4.9125 4.9125 5.2560 5.2560 5.3020 5.3020 5.6461 5.6461 5.7623 5.7623 5.8683 5.8683 5.9933 5.9933 6.1656 6.1656 6.2321 6.2321 6.3579 6.3579 6.6304 6.6304 8.2052 8.2052 8.3611 8.3611 8.6439 8.6439 8.6898 8.6898 8.8820 8.8820 8.9558 8.9558 9.0434 9.0434 9.2240 9.2240 9.4937 9.4937 9.5216 9.5216 9.8200 9.8200 10.1894 10.1894 10.4063 10.4063 10.5962 10.5962 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 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 0.4017-0.0651 ( 18001 PWs) bands (ev): -10.8024 -10.8024 -10.7987 -10.7987 -10.7886 -10.7886 -10.7855 -10.7855 -8.2775 -8.2775 -8.2698 -8.2698 -8.2610 -8.2610 -8.2453 -8.2453 -8.2219 -8.2219 -8.2131 -8.2131 -5.9047 -5.9047 -5.5282 -5.5282 -5.2488 -5.2488 -5.1932 -5.1932 -5.1548 -5.1548 -5.1294 -5.1294 -5.1142 -5.1142 -5.0537 -5.0537 -4.8936 -4.8936 -4.8737 -4.8737 -4.8178 -4.8178 -4.7969 -4.7969 -4.7629 -4.7629 -4.7203 -4.7203 -4.6663 -4.6663 -4.6084 -4.6084 -2.7532 -2.7532 -2.7366 -2.7366 -2.7168 -2.7168 -2.6959 -2.6959 -2.6906 -2.6906 -2.6852 -2.6852 -2.6728 -2.6728 -2.6676 -2.6676 -2.6633 -2.6633 -2.6503 -2.6503 -2.6429 -2.6429 -2.6208 -2.6208 -0.6378 -0.6378 -0.5328 -0.5328 1.0721 1.0721 1.3528 1.3528 1.7281 1.7281 1.8751 1.8751 3.0253 3.0253 3.3276 3.3276 3.5287 3.5287 3.6324 3.6324 3.9513 3.9513 4.0332 4.0332 4.1456 4.1456 4.2696 4.2696 4.3828 4.3828 4.5027 4.5027 4.6675 4.6675 4.7285 4.7285 4.8419 4.8419 5.1211 5.1211 5.1956 5.1956 5.4570 5.4570 5.5179 5.5179 5.6071 5.6071 5.9510 5.9510 6.0523 6.0523 6.2205 6.2205 6.3935 6.3935 6.5649 6.5649 6.8917 6.8917 8.2993 8.2993 8.4945 8.4945 8.6333 8.6333 8.7434 8.7434 8.8395 8.8395 8.9955 8.9955 9.0661 9.0661 9.2250 9.2250 9.4859 9.4859 9.5983 9.5983 9.7947 9.7947 9.9607 9.9607 10.4055 10.4055 10.5969 10.5970 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 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 0.4017 0.3877 ( 18022 PWs) bands (ev): -10.8021 -10.8021 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2836 -8.2836 -8.2753 -8.2753 -8.2530 -8.2530 -8.2417 -8.2417 -8.2199 -8.2199 -8.2150 -8.2150 -5.7467 -5.7467 -5.4677 -5.4677 -5.3683 -5.3683 -5.2256 -5.2256 -5.1789 -5.1789 -5.1444 -5.1444 -5.1132 -5.1132 -5.0107 -5.0107 -4.8854 -4.8854 -4.8792 -4.8792 -4.8468 -4.8468 -4.8271 -4.8271 -4.7669 -4.7669 -4.7463 -4.7463 -4.7129 -4.7129 -4.6079 -4.6079 -2.7491 -2.7491 -2.7398 -2.7398 -2.7221 -2.7221 -2.7166 -2.7166 -2.6851 -2.6851 -2.6828 -2.6828 -2.6744 -2.6744 -2.6667 -2.6667 -2.6582 -2.6582 -2.6530 -2.6530 -2.6367 -2.6367 -2.6167 -2.6167 -0.5997 -0.5997 -0.5560 -0.5560 1.1174 1.1174 1.3339 1.3339 1.6760 1.6760 1.8377 1.8377 3.1282 3.1282 3.3612 3.3612 3.4905 3.4905 3.7477 3.7477 3.9207 3.9207 4.0861 4.0861 4.1544 4.1544 4.2271 4.2271 4.4922 4.4922 4.5525 4.5525 4.6759 4.6759 4.7970 4.7970 5.0484 5.0484 5.1949 5.1949 5.2817 5.2817 5.4216 5.4216 5.5275 5.5275 5.6340 5.6340 5.7759 5.7759 5.9345 5.9345 6.1610 6.1610 6.3202 6.3202 6.4686 6.4686 6.7441 6.7441 8.3522 8.3522 8.4627 8.4627 8.5944 8.5944 8.7702 8.7702 8.8266 8.8266 8.9875 8.9875 9.1000 9.1000 9.2216 9.2216 9.3667 9.3667 9.5982 9.5982 9.9370 9.9370 10.0977 10.0977 10.2193 10.2193 10.4380 10.4380 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 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 0.4017-0.5179 ( 18014 PWs) bands (ev): -10.8021 -10.8021 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2835 -8.2835 -8.2754 -8.2754 -8.2530 -8.2530 -8.2417 -8.2417 -8.2199 -8.2199 -8.2150 -8.2150 -5.7216 -5.7216 -5.4185 -5.4185 -5.3256 -5.3256 -5.2601 -5.2601 -5.2217 -5.2217 -5.1816 -5.1816 -5.1449 -5.1449 -5.0529 -5.0529 -4.8870 -4.8870 -4.8793 -4.8793 -4.8578 -4.8578 -4.8141 -4.8141 -4.7973 -4.7973 -4.7071 -4.7071 -4.6624 -4.6624 -4.6097 -4.6097 -2.7480 -2.7480 -2.7397 -2.7397 -2.7227 -2.7227 -2.7151 -2.7151 -2.6869 -2.6869 -2.6840 -2.6840 -2.6755 -2.6755 -2.6673 -2.6673 -2.6623 -2.6623 -2.6428 -2.6428 -2.6290 -2.6290 -2.6162 -2.6162 -0.6123 -0.6123 -0.5261 -0.5261 1.1915 1.1915 1.4239 1.4239 1.6996 1.6996 1.7855 1.7855 3.1809 3.1809 3.2737 3.2737 3.4662 3.4662 3.6735 3.6735 3.7884 3.7884 3.9546 3.9546 4.0377 4.0377 4.2161 4.2161 4.5011 4.5011 4.5430 4.5430 4.7038 4.7038 4.7715 4.7715 4.9550 4.9550 5.0514 5.0514 5.1797 5.1797 5.4173 5.4173 5.5420 5.5420 5.6325 5.6325 5.9582 5.9582 6.0844 6.0844 6.2751 6.2751 6.4858 6.4858 6.7178 6.7178 6.8075 6.8075 8.4279 8.4279 8.5166 8.5166 8.6305 8.6305 8.7418 8.7418 8.8392 8.8392 9.0051 9.0051 9.1122 9.1122 9.2261 9.2261 9.3549 9.3549 9.7039 9.7039 9.9354 9.9354 10.1877 10.1877 10.3033 10.3033 10.4761 10.4761 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 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 = 0.3333-0.2242-0.0651 ( 18001 PWs) bands (ev): -10.8024 -10.8024 -10.7987 -10.7987 -10.7886 -10.7886 -10.7855 -10.7855 -8.2775 -8.2775 -8.2698 -8.2698 -8.2610 -8.2610 -8.2453 -8.2453 -8.2219 -8.2219 -8.2131 -8.2131 -5.9047 -5.9047 -5.5282 -5.5282 -5.2488 -5.2488 -5.1932 -5.1932 -5.1548 -5.1548 -5.1294 -5.1294 -5.1142 -5.1142 -5.0537 -5.0537 -4.8936 -4.8936 -4.8737 -4.8737 -4.8178 -4.8178 -4.7969 -4.7969 -4.7629 -4.7629 -4.7203 -4.7203 -4.6663 -4.6663 -4.6084 -4.6084 -2.7532 -2.7532 -2.7366 -2.7366 -2.7168 -2.7168 -2.6959 -2.6959 -2.6906 -2.6906 -2.6852 -2.6852 -2.6728 -2.6728 -2.6676 -2.6676 -2.6633 -2.6633 -2.6503 -2.6503 -2.6429 -2.6429 -2.6208 -2.6208 -0.6378 -0.6378 -0.5328 -0.5328 1.0721 1.0721 1.3528 1.3528 1.7281 1.7281 1.8751 1.8751 3.0253 3.0253 3.3276 3.3276 3.5287 3.5287 3.6324 3.6324 3.9513 3.9513 4.0332 4.0332 4.1456 4.1456 4.2696 4.2696 4.3828 4.3828 4.5027 4.5027 4.6675 4.6675 4.7285 4.7285 4.8419 4.8419 5.1211 5.1211 5.1956 5.1956 5.4570 5.4570 5.5179 5.5179 5.6071 5.6071 5.9510 5.9510 6.0523 6.0523 6.2205 6.2205 6.3935 6.3935 6.5649 6.5649 6.8917 6.8917 8.2993 8.2993 8.4945 8.4945 8.6333 8.6333 8.7434 8.7434 8.8395 8.8395 8.9955 8.9955 9.0661 9.0661 9.2250 9.2250 9.4859 9.4859 9.5983 9.5983 9.7947 9.7947 9.9607 9.9607 10.4055 10.4055 10.5970 10.5971 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 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 = 0.3333-0.2242 0.3877 ( 18022 PWs) bands (ev): -10.8021 -10.8021 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2836 -8.2836 -8.2753 -8.2753 -8.2530 -8.2530 -8.2417 -8.2417 -8.2199 -8.2199 -8.2150 -8.2150 -5.7467 -5.7467 -5.4677 -5.4677 -5.3683 -5.3683 -5.2256 -5.2256 -5.1789 -5.1789 -5.1444 -5.1444 -5.1132 -5.1132 -5.0107 -5.0107 -4.8854 -4.8854 -4.8792 -4.8792 -4.8468 -4.8468 -4.8271 -4.8271 -4.7669 -4.7669 -4.7463 -4.7463 -4.7129 -4.7129 -4.6079 -4.6079 -2.7491 -2.7491 -2.7398 -2.7398 -2.7221 -2.7221 -2.7166 -2.7166 -2.6851 -2.6851 -2.6828 -2.6828 -2.6744 -2.6744 -2.6667 -2.6667 -2.6582 -2.6582 -2.6530 -2.6530 -2.6367 -2.6367 -2.6167 -2.6167 -0.5997 -0.5997 -0.5560 -0.5560 1.1174 1.1174 1.3339 1.3339 1.6760 1.6760 1.8377 1.8377 3.1282 3.1282 3.3612 3.3612 3.4905 3.4905 3.7477 3.7477 3.9207 3.9207 4.0861 4.0861 4.1544 4.1544 4.2271 4.2271 4.4922 4.4922 4.5525 4.5525 4.6759 4.6759 4.7970 4.7970 5.0484 5.0484 5.1949 5.1949 5.2817 5.2817 5.4216 5.4216 5.5275 5.5275 5.6340 5.6340 5.7759 5.7759 5.9345 5.9345 6.1610 6.1610 6.3202 6.3202 6.4686 6.4686 6.7441 6.7441 8.3522 8.3522 8.4627 8.4627 8.5944 8.5944 8.7702 8.7702 8.8266 8.8266 8.9875 8.9875 9.1000 9.1000 9.2216 9.2216 9.3667 9.3667 9.5982 9.5982 9.9370 9.9370 10.0977 10.0977 10.2193 10.2193 10.4380 10.4380 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 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 = 0.3333-0.2242-0.5179 ( 18014 PWs) bands (ev): -10.8021 -10.8021 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2835 -8.2835 -8.2754 -8.2754 -8.2530 -8.2530 -8.2417 -8.2417 -8.2199 -8.2199 -8.2150 -8.2150 -5.7216 -5.7216 -5.4185 -5.4185 -5.3256 -5.3256 -5.2601 -5.2601 -5.2216 -5.2216 -5.1816 -5.1816 -5.1449 -5.1449 -5.0529 -5.0529 -4.8870 -4.8870 -4.8793 -4.8793 -4.8578 -4.8578 -4.8141 -4.8141 -4.7973 -4.7973 -4.7071 -4.7071 -4.6624 -4.6624 -4.6097 -4.6097 -2.7480 -2.7480 -2.7397 -2.7397 -2.7227 -2.7227 -2.7151 -2.7151 -2.6869 -2.6869 -2.6840 -2.6840 -2.6755 -2.6755 -2.6673 -2.6673 -2.6623 -2.6623 -2.6428 -2.6428 -2.6290 -2.6290 -2.6162 -2.6162 -0.6123 -0.6123 -0.5261 -0.5261 1.1915 1.1915 1.4239 1.4239 1.6996 1.6996 1.7855 1.7855 3.1809 3.1809 3.2737 3.2737 3.4662 3.4662 3.6735 3.6735 3.7884 3.7884 3.9546 3.9546 4.0377 4.0377 4.2161 4.2161 4.5011 4.5011 4.5430 4.5430 4.7038 4.7038 4.7715 4.7715 4.9550 4.9550 5.0514 5.0514 5.1797 5.1797 5.4173 5.4173 5.5420 5.5420 5.6325 5.6325 5.9582 5.9582 6.0844 6.0844 6.2751 6.2751 6.4858 6.4858 6.7178 6.7178 6.8075 6.8075 8.4279 8.4279 8.5166 8.5166 8.6305 8.6305 8.7418 8.7418 8.8392 8.8392 9.0051 9.0051 9.1122 9.1122 9.2261 9.2261 9.3549 9.3549 9.7039 9.7039 9.9354 9.9354 10.1877 10.1877 10.3033 10.3033 10.4761 10.4761 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 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 0.1775-0.1301 ( 17981 PWs) bands (ev): -10.8025 -10.8025 -10.7987 -10.7987 -10.7887 -10.7887 -10.7856 -10.7856 -8.2782 -8.2782 -8.2701 -8.2701 -8.2609 -8.2609 -8.2451 -8.2451 -8.2223 -8.2223 -8.2130 -8.2130 -5.9651 -5.9651 -5.2953 -5.2953 -5.2624 -5.2624 -5.2417 -5.2417 -5.2321 -5.2321 -5.1513 -5.1513 -5.1178 -5.1178 -5.0049 -5.0049 -4.9026 -4.9026 -4.8797 -4.8797 -4.8552 -4.8552 -4.8222 -4.8222 -4.8008 -4.8008 -4.6881 -4.6881 -4.6364 -4.6364 -4.6111 -4.6111 -2.7620 -2.7620 -2.7363 -2.7363 -2.7180 -2.7180 -2.7013 -2.7013 -2.6934 -2.6934 -2.6888 -2.6888 -2.6853 -2.6853 -2.6769 -2.6769 -2.6631 -2.6631 -2.6342 -2.6342 -2.6257 -2.6257 -2.6055 -2.6055 -0.6647 -0.6647 -0.5842 -0.5842 1.1534 1.1534 1.6938 1.6938 1.7061 1.7061 1.8622 1.8622 3.0719 3.0719 3.3408 3.3408 3.4102 3.4102 3.5865 3.5865 3.7017 3.7017 3.7664 3.7664 3.9408 3.9408 4.2090 4.2090 4.3924 4.3924 4.4999 4.4999 4.6083 4.6083 4.6390 4.6390 4.7694 4.7694 4.8642 4.8642 5.4131 5.4131 5.6809 5.6809 5.7216 5.7216 5.8990 5.8990 5.9924 5.9924 6.1473 6.1473 6.2038 6.2038 6.3225 6.3225 6.5177 6.5177 7.2286 7.2286 8.4656 8.4656 8.5253 8.5253 8.6065 8.6065 8.7732 8.7732 8.8834 8.8834 8.9851 8.9851 9.0991 9.0991 9.2253 9.2253 9.3831 9.3831 9.6046 9.6046 9.9432 9.9432 10.1224 10.1224 10.3191 10.3191 10.5313 10.5313 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 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 0.1775 0.3227 ( 18009 PWs) bands (ev): -10.8022 -10.8022 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2842 -8.2842 -8.2756 -8.2756 -8.2530 -8.2530 -8.2415 -8.2415 -8.2201 -8.2201 -8.2151 -8.2151 -5.8306 -5.8306 -5.4551 -5.4551 -5.3104 -5.3104 -5.2950 -5.2950 -5.1688 -5.1688 -5.0872 -5.0872 -5.0159 -5.0159 -4.9836 -4.9836 -4.8859 -4.8859 -4.8815 -4.8815 -4.8532 -4.8532 -4.8475 -4.8475 -4.7959 -4.7959 -4.7584 -4.7584 -4.6646 -4.6646 -4.6576 -4.6576 -2.7510 -2.7510 -2.7396 -2.7396 -2.7352 -2.7352 -2.7257 -2.7257 -2.6898 -2.6898 -2.6870 -2.6870 -2.6746 -2.6746 -2.6640 -2.6640 -2.6547 -2.6547 -2.6498 -2.6498 -2.6201 -2.6201 -2.6177 -2.6177 -0.6580 -0.6580 -0.6475 -0.6475 1.1021 1.1021 1.4364 1.4364 1.6720 1.6720 1.7089 1.7089 3.3075 3.3075 3.4835 3.4835 3.6655 3.6655 3.8089 3.8089 3.9098 3.9098 3.9588 3.9588 4.2783 4.2783 4.3273 4.3273 4.4740 4.4740 4.6529 4.6529 4.7194 4.7194 4.7966 4.7966 4.9769 4.9769 5.1196 5.1196 5.3202 5.3202 5.4252 5.4252 5.5517 5.5517 5.6820 5.6820 5.7576 5.7576 5.8197 5.8197 5.9178 5.9178 6.1586 6.1586 6.3183 6.3183 6.7021 6.7021 8.3729 8.3729 8.5323 8.5323 8.6163 8.6163 8.6434 8.6434 8.7495 8.7495 8.8798 8.8798 9.0576 9.0576 9.1211 9.1211 9.3141 9.3141 9.3980 9.3980 9.8249 9.8249 10.1578 10.1578 10.4390 10.4390 10.6004 10.6004 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 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 0.1775-0.5829 ( 18006 PWs) bands (ev): -10.8022 -10.8022 -10.8002 -10.8002 -10.7874 -10.7874 -10.7858 -10.7858 -8.2841 -8.2841 -8.2757 -8.2757 -8.2529 -8.2529 -8.2415 -8.2415 -8.2202 -8.2202 -8.2151 -8.2151 -5.7762 -5.7762 -5.4431 -5.4431 -5.2619 -5.2619 -5.2464 -5.2464 -5.2191 -5.2191 -5.1569 -5.1569 -5.0854 -5.0854 -5.0707 -5.0707 -4.8905 -4.8905 -4.8833 -4.8833 -4.8661 -4.8661 -4.8534 -4.8534 -4.8274 -4.8274 -4.7060 -4.7060 -4.6288 -4.6288 -4.6028 -4.6028 -2.7512 -2.7512 -2.7395 -2.7395 -2.7331 -2.7331 -2.7260 -2.7260 -2.6901 -2.6901 -2.6868 -2.6868 -2.6753 -2.6753 -2.6648 -2.6648 -2.6573 -2.6573 -2.6407 -2.6407 -2.6150 -2.6150 -2.6095 -2.6095 -0.6611 -0.6611 -0.6184 -0.6184 1.2577 1.2577 1.4846 1.4846 1.8329 1.8329 1.8963 1.8963 3.0720 3.0720 3.1848 3.1848 3.3573 3.3573 3.3972 3.3972 3.5472 3.5472 4.1007 4.1007 4.1896 4.1896 4.3013 4.3013 4.5257 4.5257 4.5575 4.5575 4.6864 4.6864 4.8255 4.8255 5.0947 5.0947 5.2102 5.2102 5.3550 5.3550 5.5081 5.5081 5.7015 5.7015 5.7902 5.7902 5.8656 5.8656 5.9255 5.9255 6.0449 6.0449 6.2462 6.2462 6.4243 6.4243 6.9237 6.9237 8.3674 8.3674 8.5289 8.5289 8.5884 8.5884 8.7590 8.7590 8.9266 8.9266 8.9708 8.9708 9.0782 9.0782 9.3261 9.3261 9.4304 9.4304 9.5679 9.5679 9.7465 9.7465 9.9894 9.9894 10.6020 10.6020 10.7622 10.7622 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 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 = 0.3333-0.6259 0.0000 ( 18004 PWs) bands (ev): -10.8024 -10.8024 -10.7987 -10.7987 -10.7886 -10.7886 -10.7855 -10.7855 -8.2774 -8.2774 -8.2699 -8.2699 -8.2609 -8.2609 -8.2453 -8.2453 -8.2219 -8.2219 -8.2130 -8.2130 -5.8427 -5.8427 -5.5301 -5.5301 -5.2612 -5.2612 -5.2279 -5.2279 -5.1843 -5.1843 -5.1656 -5.1656 -5.1232 -5.1232 -5.0436 -5.0436 -4.8977 -4.8977 -4.8782 -4.8782 -4.8409 -4.8409 -4.8043 -4.8043 -4.7263 -4.7263 -4.6860 -4.6860 -4.6543 -4.6543 -4.6283 -4.6283 -2.7559 -2.7559 -2.7326 -2.7326 -2.7179 -2.7179 -2.6956 -2.6956 -2.6936 -2.6936 -2.6865 -2.6865 -2.6765 -2.6765 -2.6693 -2.6693 -2.6646 -2.6646 -2.6448 -2.6448 -2.6394 -2.6394 -2.6179 -2.6179 -0.6117 -0.6117 -0.4583 -0.4583 1.2482 1.2482 1.2992 1.2992 1.7752 1.7752 1.8674 1.8674 3.1352 3.1352 3.2869 3.2869 3.5101 3.5101 3.5503 3.5503 3.6585 3.6585 3.9837 3.9837 4.0441 4.0441 4.1606 4.1606 4.2319 4.2319 4.3385 4.3385 4.5026 4.5026 4.7032 4.7032 4.7676 4.7676 5.0549 5.0549 5.0988 5.0988 5.2362 5.2362 5.6251 5.6251 5.7804 5.7804 6.1230 6.1230 6.3283 6.3283 6.4413 6.4413 6.5605 6.5605 6.9037 6.9037 7.0631 7.0631 8.4502 8.4502 8.6166 8.6166 8.7413 8.7413 8.7837 8.7837 8.9422 8.9422 9.0474 9.0474 9.2439 9.2439 9.3482 9.3482 9.4211 9.4211 9.6533 9.6533 9.8391 9.8391 10.0370 10.0370 10.2629 10.2629 10.4160 10.4160 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 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 = 0.3333-0.6259 0.4528 ( 18022 PWs) bands (ev): -10.8021 -10.8021 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2835 -8.2835 -8.2753 -8.2753 -8.2530 -8.2530 -8.2417 -8.2417 -8.2199 -8.2199 -8.2150 -8.2150 -5.7029 -5.7029 -5.4572 -5.4572 -5.3773 -5.3773 -5.2732 -5.2732 -5.1988 -5.1988 -5.1533 -5.1533 -5.0737 -5.0737 -5.0426 -5.0426 -4.8864 -4.8864 -4.8808 -4.8808 -4.8467 -4.8467 -4.8199 -4.8199 -4.7967 -4.7967 -4.7231 -4.7231 -4.6670 -4.6670 -4.6450 -4.6450 -2.7479 -2.7479 -2.7419 -2.7419 -2.7218 -2.7218 -2.7165 -2.7165 -2.6871 -2.6871 -2.6844 -2.6844 -2.6778 -2.6778 -2.6675 -2.6675 -2.6640 -2.6640 -2.6457 -2.6457 -2.6296 -2.6296 -2.6239 -2.6239 -0.5772 -0.5772 -0.4944 -0.4944 1.2222 1.2222 1.3921 1.3921 1.6306 1.6306 1.7254 1.7254 3.2000 3.2000 3.3255 3.3255 3.4191 3.4191 3.5839 3.5839 3.7627 3.7627 4.0636 4.0636 4.1522 4.1522 4.2827 4.2827 4.3649 4.3649 4.4886 4.4886 4.7037 4.7037 4.9094 4.9094 4.9916 4.9916 5.1650 5.1650 5.2380 5.2380 5.4094 5.4094 5.5635 5.5635 5.7182 5.7182 5.9504 5.9504 6.1407 6.1407 6.2037 6.2037 6.2935 6.2935 6.4699 6.4699 6.7746 6.7746 8.4075 8.4075 8.4902 8.4902 8.6574 8.6574 8.7490 8.7490 8.8808 8.8808 9.0179 9.0179 9.1161 9.1161 9.2390 9.2390 9.4126 9.4126 9.5930 9.5930 9.7390 9.7390 10.0357 10.0357 10.4580 10.4580 10.5555 10.5555 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 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 = 0.3333-0.6259-0.4528 ( 18022 PWs) bands (ev): -10.8021 -10.8021 -10.8002 -10.8002 -10.7874 -10.7874 -10.7857 -10.7857 -8.2835 -8.2835 -8.2753 -8.2753 -8.2530 -8.2530 -8.2417 -8.2417 -8.2199 -8.2199 -8.2150 -8.2150 -5.7029 -5.7029 -5.4572 -5.4572 -5.3773 -5.3773 -5.2732 -5.2732 -5.1988 -5.1988 -5.1533 -5.1533 -5.0737 -5.0737 -5.0426 -5.0426 -4.8864 -4.8864 -4.8808 -4.8808 -4.8467 -4.8467 -4.8199 -4.8199 -4.7967 -4.7967 -4.7231 -4.7231 -4.6670 -4.6670 -4.6450 -4.6450 -2.7479 -2.7479 -2.7419 -2.7419 -2.7218 -2.7218 -2.7165 -2.7165 -2.6871 -2.6871 -2.6844 -2.6844 -2.6778 -2.6778 -2.6675 -2.6675 -2.6640 -2.6640 -2.6457 -2.6457 -2.6296 -2.6296 -2.6239 -2.6239 -0.5772 -0.5772 -0.4944 -0.4944 1.2222 1.2222 1.3921 1.3921 1.6306 1.6306 1.7254 1.7254 3.2000 3.2000 3.3255 3.3255 3.4191 3.4191 3.5839 3.5839 3.7627 3.7627 4.0636 4.0636 4.1522 4.1522 4.2827 4.2827 4.3649 4.3649 4.4886 4.4886 4.7037 4.7037 4.9094 4.9094 4.9916 4.9916 5.1650 5.1650 5.2380 5.2380 5.4094 5.4094 5.5635 5.5635 5.7182 5.7182 5.9504 5.9504 6.1407 6.1407 6.2037 6.2037 6.2935 6.2935 6.4699 6.4699 6.7746 6.7746 8.4075 8.4075 8.4902 8.4902 8.6574 8.6574 8.7490 8.7490 8.8808 8.8808 9.0179 9.0179 9.1161 9.1161 9.2390 9.2390 9.4126 9.4126 9.5930 9.5930 9.7390 9.7390 10.0357 10.0357 10.4580 10.4580 10.5555 10.5555 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 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 7.5803 ev ! total energy = -922.98666714 Ry Harris-Foulkes estimate = -922.98666714 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.30324099 Ry hartree contribution = 195.40739033 Ry xc contribution = -257.82279716 Ry ewald contribution = -637.26801931 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 30 iterations Writing output data file ZrTl2PbSe4.save init_run : 5.99s CPU 6.10s WALL ( 1 calls) electrons : 437.78s CPU 441.46s WALL ( 1 calls) Called by init_run: wfcinit : 5.41s CPU 5.46s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 373.05s CPU 376.10s WALL ( 31 calls) sum_band : 60.30s CPU 60.88s WALL ( 31 calls) v_of_rho : 0.25s CPU 0.24s WALL ( 31 calls) v_h : 0.01s CPU 0.02s WALL ( 31 calls) v_xc : 0.24s CPU 0.22s WALL ( 31 calls) newd : 3.81s CPU 3.83s WALL ( 31 calls) mix_rho : 0.28s CPU 0.30s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.74s WALL ( 882 calls) cegterg : 363.56s CPU 366.45s WALL ( 434 calls) Called by sum_band: sum_band:bec : 3.86s CPU 3.84s WALL ( 434 calls) addusdens : 2.51s CPU 2.51s WALL ( 31 calls) Called by *egterg: h_psi : 238.46s CPU 241.27s WALL ( 1524 calls) s_psi : 18.19s CPU 18.20s WALL ( 1524 calls) g_psi : 0.30s CPU 0.30s WALL ( 1076 calls) cdiaghg : 69.54s CPU 69.72s WALL ( 1496 calls) cegterg:over : 14.94s CPU 14.88s WALL ( 1076 calls) cegterg:upda : 10.20s CPU 10.21s WALL ( 1076 calls) cegterg:last : 4.94s CPU 4.96s WALL ( 434 calls) cdiaghg:chol : 2.71s CPU 2.72s WALL ( 1496 calls) cdiaghg:inve : 2.08s CPU 2.17s WALL ( 1496 calls) cdiaghg:para : 4.78s CPU 4.78s WALL ( 2992 calls) Called by h_psi: h_psi:vloc : 204.72s CPU 207.38s WALL ( 1524 calls) h_psi:vnl : 33.08s CPU 33.24s WALL ( 1524 calls) add_vuspsi : 16.49s CPU 16.54s WALL ( 1524 calls) General routines calbec : 23.73s CPU 23.87s WALL ( 1958 calls) fft : 0.72s CPU 0.68s WALL ( 955 calls) ffts : 0.12s CPU 0.16s WALL ( 248 calls) fftw : 242.26s CPU 245.28s WALL ( 801304 calls) interpolate : 0.32s CPU 0.34s WALL ( 248 calls) Parallel routines fft_scatter : 160.68s CPU 162.86s WALL ( 802507 calls) PWSCF : 7m35.67s CPU 7m42.17s WALL This run was terminated on: 8:48:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=