Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:35:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 75 33 9 3781 1071 163 Max 76 34 10 3788 1093 166 Sum 5457 2377 673 272531 77905 11811 bravais-lattice index = 14 lattice parameter (alat) = 12.5931 a.u. unit-cell volume = 1791.5230 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 12.593134 celldm(2)= 1.000000 celldm(3)= 0.897059 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.897059 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.114754 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2786885), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5573770), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2786885), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5573770), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2786885), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5573770), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2786885), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5573770), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2786885), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5573770), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2786885), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5573770), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 272531 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 77905 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 276, 158) NL pseudopotentials 0.72 Mb ( 138, 340) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3788) G-vector shells 0.01 Mb ( 1878) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.66 Mb ( 276, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.64 Mb ( 340, 2, 158) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 131.99141, renormalised to 132.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.90E-05, avg # of iterations = 5.9 total cpu time spent up to now is 55.6 secs total energy = -1210.49145921 Ry Harris-Foulkes estimate = -1210.56778007 Ry estimated scf accuracy < 0.15044422 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.3 total cpu time spent up to now is 75.9 secs total energy = -1210.45923312 Ry Harris-Foulkes estimate = -1210.54821497 Ry estimated scf accuracy < 0.17350090 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.5 total cpu time spent up to now is 93.6 secs total energy = -1210.50148461 Ry Harris-Foulkes estimate = -1210.54807449 Ry estimated scf accuracy < 0.15158936 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 108.4 secs total energy = -1210.52114879 Ry Harris-Foulkes estimate = -1210.52177936 Ry estimated scf accuracy < 0.00148180 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 5.4 total cpu time spent up to now is 137.3 secs total energy = -1210.52176690 Ry Harris-Foulkes estimate = -1210.52194640 Ry estimated scf accuracy < 0.00037502 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 155.1 secs total energy = -1210.52184815 Ry Harris-Foulkes estimate = -1210.52185815 Ry estimated scf accuracy < 0.00003342 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 2.1 total cpu time spent up to now is 170.7 secs total energy = -1210.52185334 Ry Harris-Foulkes estimate = -1210.52185367 Ry estimated scf accuracy < 0.00000108 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 3.1 total cpu time spent up to now is 190.4 secs total energy = -1210.52185369 Ry Harris-Foulkes estimate = -1210.52185369 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-11, avg # of iterations = 2.2 total cpu time spent up to now is 209.4 secs total energy = -1210.52185370 Ry Harris-Foulkes estimate = -1210.52185371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 226.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9697 PWs) bands (ev): -6.0564 -6.0564 -6.0522 -6.0522 -6.0414 -6.0414 -6.0402 -6.0402 -6.0312 -6.0312 -6.0039 -6.0039 -6.0017 -6.0017 -5.9990 -5.9990 -5.9952 -5.9952 -5.9849 -5.9849 -5.9798 -5.9798 -5.9779 -5.9779 -5.9715 -5.9715 -5.9646 -5.9646 -5.9640 -5.9640 -5.9555 -5.9555 -3.5810 -3.5810 -3.5627 -3.5627 -3.5607 -3.5607 -3.5258 -3.5258 -3.5212 -3.5212 -3.5101 -3.5101 -3.5073 -3.5073 -3.5024 -3.5024 -3.5011 -3.5011 -3.4929 -3.4929 -3.4890 -3.4890 -3.4766 -3.4766 -3.4661 -3.4661 -3.4572 -3.4572 -3.4129 -3.4129 -3.4046 -3.4046 -3.3943 -3.3943 -3.3835 -3.3835 -3.3753 -3.3753 -3.3410 -3.3410 -3.3398 -3.3398 -3.3369 -3.3369 -3.3012 -3.3012 -3.2950 -3.2950 0.4371 0.4371 3.2742 3.2742 3.2978 3.2978 3.8558 3.8558 4.1190 4.1190 4.5215 4.5215 5.2506 5.2506 5.2945 5.2945 6.7243 6.7243 6.9592 6.9592 8.1435 8.1435 8.2353 8.2353 8.5152 8.5152 8.6214 8.6214 8.7795 8.7795 9.0007 9.0007 9.0638 9.0638 9.6023 9.6023 9.6479 9.6479 9.6483 9.6483 10.1129 10.1129 10.2250 10.2250 10.6981 10.6981 10.9744 10.9744 10.9845 10.9845 11.3603 11.3603 11.4206 11.4206 12.0197 12.0197 13.3830 13.3830 13.5450 13.5450 14.3567 14.3567 14.5712 14.5712 15.0171 15.0171 15.0179 15.0179 15.6569 15.6569 15.7775 15.7775 16.3072 16.3072 16.5196 16.5196 17.3457 17.3457 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 k = 0.0000 0.0000 0.2787 ( 9769 PWs) bands (ev): -6.0526 -6.0526 -6.0466 -6.0466 -6.0427 -6.0427 -6.0361 -6.0361 -6.0279 -6.0279 -6.0148 -6.0148 -6.0056 -6.0056 -6.0029 -6.0029 -5.9996 -5.9996 -5.9964 -5.9964 -5.9800 -5.9800 -5.9713 -5.9713 -5.9668 -5.9668 -5.9654 -5.9654 -5.9621 -5.9621 -5.9574 -5.9574 -3.5889 -3.5889 -3.5724 -3.5724 -3.5720 -3.5720 -3.5546 -3.5546 -3.5267 -3.5267 -3.5137 -3.5137 -3.5097 -3.5097 -3.5012 -3.5012 -3.4958 -3.4958 -3.4934 -3.4934 -3.4856 -3.4856 -3.4607 -3.4607 -3.4577 -3.4577 -3.4334 -3.4334 -3.4060 -3.4060 -3.4047 -3.4047 -3.3821 -3.3821 -3.3740 -3.3740 -3.3637 -3.3637 -3.3583 -3.3583 -3.3331 -3.3331 -3.3316 -3.3316 -3.3119 -3.3119 -3.2822 -3.2822 0.7087 0.7087 2.8813 2.8813 3.4822 3.4822 3.5013 3.5013 4.2900 4.2900 4.5986 4.5986 4.8504 4.8504 4.8864 4.8864 6.9609 6.9609 7.8015 7.8015 7.9339 7.9339 8.2467 8.2467 8.3586 8.3586 8.5094 8.5094 8.7679 8.7679 8.9009 8.9009 9.0375 9.0375 9.4634 9.4634 9.6820 9.6820 9.7801 9.7801 9.9937 9.9937 10.0544 10.0544 10.2742 10.2742 10.5749 10.5749 11.4660 11.4660 12.0334 12.0334 12.4640 12.4640 12.5381 12.5381 13.0254 13.0254 13.2907 13.2907 13.7996 13.7996 14.3442 14.3442 15.4286 15.4286 15.5078 15.5078 16.2712 16.2712 16.6942 16.6942 16.8520 16.8520 17.0906 17.0906 17.2886 17.2886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5574 ( 9768 PWs) bands (ev): -6.0528 -6.0528 -6.0448 -6.0448 -6.0309 -6.0309 -6.0235 -6.0235 -6.0229 -6.0229 -6.0214 -6.0214 -6.0181 -6.0181 -6.0141 -6.0141 -6.0093 -6.0093 -6.0025 -6.0025 -5.9740 -5.9740 -5.9739 -5.9739 -5.9694 -5.9694 -5.9638 -5.9638 -5.9594 -5.9594 -5.9559 -5.9559 -3.5926 -3.5926 -3.5800 -3.5800 -3.5782 -3.5782 -3.5689 -3.5689 -3.5374 -3.5374 -3.5311 -3.5311 -3.5103 -3.5103 -3.5015 -3.5015 -3.4954 -3.4954 -3.4895 -3.4895 -3.4787 -3.4787 -3.4706 -3.4706 -3.4242 -3.4242 -3.4128 -3.4128 -3.4112 -3.4112 -3.3850 -3.3850 -3.3822 -3.3822 -3.3684 -3.3684 -3.3582 -3.3582 -3.3570 -3.3570 -3.3356 -3.3356 -3.3325 -3.3325 -3.2954 -3.2954 -3.2911 -3.2911 1.3412 1.3412 1.7883 1.7883 3.9764 3.9764 3.9923 3.9923 4.1638 4.1638 4.2215 4.2215 4.5560 4.5560 4.6248 4.6248 7.2983 7.2983 7.3079 7.3079 7.9734 7.9734 8.1401 8.1401 8.2732 8.2732 8.6744 8.6744 8.7289 8.7289 8.9704 8.9704 9.0986 9.0986 9.1534 9.1534 9.7330 9.7330 9.8824 9.8824 10.1049 10.1049 10.5002 10.5002 10.5860 10.5860 11.2177 11.2177 11.4453 11.4453 11.7918 11.7918 12.0075 12.0075 12.0212 12.0212 12.8812 12.8812 13.7156 13.7156 15.1145 15.1145 15.3854 15.3854 15.5218 15.5218 15.6040 15.6040 15.9501 15.9501 15.9692 15.9692 17.1810 17.1810 17.2141 17.2141 17.8188 17.8188 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 k = 0.0000 0.2500-0.0000 ( 9773 PWs) bands (ev): -6.0542 -6.0542 -6.0482 -6.0482 -6.0451 -6.0451 -6.0338 -6.0338 -6.0307 -6.0307 -6.0045 -6.0045 -6.0031 -6.0031 -5.9999 -5.9999 -5.9973 -5.9973 -5.9881 -5.9881 -5.9784 -5.9784 -5.9761 -5.9761 -5.9727 -5.9727 -5.9661 -5.9661 -5.9634 -5.9634 -5.9577 -5.9577 -3.5763 -3.5763 -3.5644 -3.5644 -3.5478 -3.5478 -3.5350 -3.5350 -3.5283 -3.5283 -3.5244 -3.5244 -3.5192 -3.5192 -3.5029 -3.5029 -3.4882 -3.4882 -3.4779 -3.4779 -3.4720 -3.4720 -3.4583 -3.4583 -3.4537 -3.4537 -3.4489 -3.4489 -3.4172 -3.4172 -3.4128 -3.4128 -3.4117 -3.4117 -3.4037 -3.4037 -3.3780 -3.3780 -3.3741 -3.3741 -3.3316 -3.3316 -3.3163 -3.3163 -3.3096 -3.3096 -3.2814 -3.2814 0.6637 0.6637 2.3783 2.3783 3.4320 3.4320 3.9899 3.9899 4.2907 4.2907 4.7166 4.7166 4.9527 4.9527 5.3006 5.3006 7.1860 7.1860 7.3163 7.3163 8.0378 8.0378 8.1973 8.1973 8.2740 8.2740 8.5519 8.5519 8.6273 8.6273 8.7662 8.7662 9.1421 9.1421 9.2893 9.2893 9.5234 9.5234 9.9198 9.9198 10.0174 10.0174 10.2645 10.2645 10.8743 10.8743 11.0510 11.0510 11.1179 11.1179 11.5317 11.5317 12.3942 12.3942 12.4335 12.4335 12.9184 12.9184 13.7520 13.7520 13.9876 13.9876 14.2594 14.2594 14.7542 14.7542 15.3143 15.3143 15.6855 15.6855 15.9826 15.9826 16.3122 16.3122 16.7312 16.7312 17.0735 17.0735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2787 ( 9747 PWs) bands (ev): -6.0507 -6.0507 -6.0443 -6.0443 -6.0421 -6.0421 -6.0350 -6.0350 -6.0258 -6.0258 -6.0126 -6.0126 -6.0067 -6.0067 -6.0038 -6.0038 -5.9985 -5.9985 -5.9957 -5.9957 -5.9802 -5.9802 -5.9759 -5.9759 -5.9712 -5.9712 -5.9654 -5.9654 -5.9613 -5.9613 -5.9588 -5.9588 -3.5846 -3.5846 -3.5748 -3.5748 -3.5644 -3.5644 -3.5459 -3.5459 -3.5261 -3.5261 -3.5179 -3.5179 -3.5128 -3.5128 -3.5090 -3.5090 -3.4983 -3.4983 -3.4888 -3.4888 -3.4758 -3.4758 -3.4673 -3.4673 -3.4475 -3.4475 -3.4261 -3.4261 -3.4167 -3.4167 -3.4034 -3.4034 -3.3894 -3.3894 -3.3809 -3.3809 -3.3768 -3.3768 -3.3567 -3.3567 -3.3359 -3.3359 -3.3219 -3.3219 -3.3098 -3.3098 -3.2770 -3.2770 0.9343 0.9343 2.6217 2.6217 3.0530 3.0530 3.6462 3.6462 4.2092 4.2092 4.5959 4.5959 4.8027 4.8027 4.9508 4.9508 7.3761 7.3761 7.9404 7.9404 8.0573 8.0573 8.2107 8.2107 8.2705 8.2705 8.4990 8.4990 8.6073 8.6073 8.7630 8.7630 8.9706 8.9706 9.3446 9.3446 9.4217 9.4217 9.8469 9.8469 10.0109 10.0109 10.5008 10.5008 10.5978 10.5978 11.0340 11.0340 11.3237 11.3237 11.7540 11.7540 12.5604 12.5604 12.9860 12.9860 13.0685 13.0685 13.4955 13.4955 14.7065 14.7065 14.7979 14.7979 14.9198 14.9198 15.2368 15.2368 15.7819 15.7819 16.0504 16.0504 16.3782 16.3782 16.7392 16.7392 17.1640 17.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5574 ( 9718 PWs) bands (ev): -6.0494 -6.0494 -6.0429 -6.0429 -6.0348 -6.0348 -6.0290 -6.0290 -6.0195 -6.0195 -6.0155 -6.0155 -6.0127 -6.0127 -6.0111 -6.0111 -6.0070 -6.0070 -6.0029 -6.0029 -5.9810 -5.9810 -5.9789 -5.9789 -5.9700 -5.9700 -5.9651 -5.9651 -5.9593 -5.9593 -5.9574 -5.9574 -3.5874 -3.5874 -3.5776 -3.5776 -3.5692 -3.5692 -3.5616 -3.5616 -3.5376 -3.5376 -3.5332 -3.5332 -3.5081 -3.5081 -3.5073 -3.5073 -3.4924 -3.4924 -3.4911 -3.4911 -3.4869 -3.4869 -3.4812 -3.4812 -3.4250 -3.4250 -3.4203 -3.4203 -3.4075 -3.4075 -3.3929 -3.3929 -3.3759 -3.3759 -3.3685 -3.3685 -3.3565 -3.3565 -3.3501 -3.3501 -3.3383 -3.3383 -3.3302 -3.3302 -3.2937 -3.2937 -3.2895 -3.2895 1.5754 1.5754 1.9743 1.9743 3.3019 3.3019 3.3323 3.3323 4.1425 4.1425 4.3031 4.3031 4.7429 4.7429 4.8353 4.8353 7.3808 7.3808 7.7067 7.7067 8.0398 8.0398 8.1442 8.1442 8.4460 8.4460 8.4772 8.4772 8.7231 8.7231 8.8391 8.8391 9.1710 9.1710 9.2861 9.2861 9.5413 9.5413 9.8807 9.8807 9.9755 9.9755 10.5538 10.5538 10.6104 10.6104 10.9152 10.9152 12.1415 12.1415 12.1696 12.1696 12.2832 12.2832 12.6532 12.6532 13.5759 13.5759 14.1896 14.1896 14.6313 14.6313 14.8650 14.8650 15.1356 15.1356 15.2869 15.2869 16.0507 16.0507 16.1065 16.1065 16.2432 16.2432 16.4364 16.4364 17.0470 17.0470 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 0.9967 0.9967 0.9749 0.9749 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 9764 PWs) bands (ev): -6.0506 -6.0506 -6.0506 -6.0506 -6.0367 -6.0367 -6.0367 -6.0367 -6.0188 -6.0188 -6.0188 -6.0188 -6.0046 -6.0046 -6.0046 -6.0046 -5.9875 -5.9875 -5.9875 -5.9875 -5.9809 -5.9809 -5.9809 -5.9809 -5.9693 -5.9693 -5.9693 -5.9693 -5.9611 -5.9611 -5.9611 -5.9611 -3.5701 -3.5701 -3.5701 -3.5701 -3.5363 -3.5363 -3.5363 -3.5363 -3.5255 -3.5255 -3.5255 -3.5255 -3.5166 -3.5166 -3.5166 -3.5166 -3.4808 -3.4808 -3.4808 -3.4808 -3.4537 -3.4537 -3.4537 -3.4537 -3.4401 -3.4401 -3.4401 -3.4401 -3.4207 -3.4207 -3.4207 -3.4207 -3.4139 -3.4139 -3.4139 -3.4139 -3.3924 -3.3924 -3.3924 -3.3924 -3.3286 -3.3286 -3.3286 -3.3286 -3.2855 -3.2855 -3.2855 -3.2855 1.3340 1.3340 1.3340 1.3340 3.8225 3.8225 3.8225 3.8225 4.3886 4.3886 4.3886 4.3886 5.1965 5.1965 5.1965 5.1965 7.5268 7.5268 7.5268 7.5268 7.9444 7.9444 7.9444 7.9444 8.2891 8.2891 8.2891 8.2891 8.7819 8.7819 8.7819 8.7819 9.1082 9.1082 9.1082 9.1082 9.8443 9.8443 9.8443 9.8443 10.4335 10.4335 10.4335 10.4335 10.8337 10.8337 10.8337 10.8337 11.5119 11.5119 11.5119 11.5119 12.0105 12.0105 12.0105 12.0105 13.8698 13.8698 13.8698 13.8698 14.2995 14.2995 14.2995 14.2995 15.0822 15.0822 15.0822 15.0822 15.7246 15.7246 15.7246 15.7246 16.4644 16.4644 16.4644 16.4644 16.9312 16.9312 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 k = 0.0000-0.5000 0.2787 ( 9756 PWs) bands (ev): -6.0478 -6.0478 -6.0465 -6.0465 -6.0369 -6.0369 -6.0341 -6.0341 -6.0190 -6.0190 -6.0187 -6.0187 -6.0057 -6.0057 -6.0039 -6.0039 -5.9961 -5.9961 -5.9950 -5.9950 -5.9823 -5.9823 -5.9810 -5.9810 -5.9710 -5.9710 -5.9677 -5.9677 -5.9641 -5.9641 -5.9580 -5.9580 -3.5782 -3.5782 -3.5776 -3.5776 -3.5451 -3.5451 -3.5448 -3.5448 -3.5356 -3.5356 -3.5285 -3.5285 -3.5097 -3.5097 -3.5051 -3.5051 -3.4933 -3.4933 -3.4914 -3.4914 -3.4688 -3.4688 -3.4612 -3.4612 -3.4439 -3.4439 -3.4429 -3.4429 -3.4242 -3.4242 -3.4192 -3.4192 -3.3859 -3.3859 -3.3809 -3.3809 -3.3602 -3.3602 -3.3596 -3.3596 -3.3401 -3.3401 -3.3342 -3.3342 -3.2882 -3.2882 -3.2841 -3.2841 1.5981 1.5981 1.5982 1.5982 3.5380 3.5380 3.5418 3.5418 4.0636 4.0636 4.0802 4.0802 5.0431 5.0431 5.0652 5.0652 7.4897 7.4897 7.5160 7.5160 8.1798 8.1798 8.1860 8.1860 8.4216 8.4216 8.5305 8.5305 8.9338 8.9338 9.0408 9.0408 9.0544 9.0544 9.1946 9.1946 9.5206 9.5206 9.8998 9.8998 10.1337 10.1337 10.1862 10.1862 10.8050 10.8050 10.8077 10.8077 11.3453 11.3453 11.7950 11.7950 13.1418 13.1418 13.3842 13.3842 13.5849 13.5849 13.7194 13.7194 14.4094 14.4094 14.5287 14.5287 15.0480 15.0480 15.1159 15.1159 15.5038 15.5038 15.6448 15.6448 16.3549 16.3549 16.4338 16.4338 16.8324 16.8324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5574 ( 9708 PWs) bands (ev): -6.0423 -6.0423 -6.0423 -6.0423 -6.0363 -6.0363 -6.0363 -6.0363 -6.0152 -6.0152 -6.0152 -6.0152 -6.0075 -6.0075 -6.0075 -6.0075 -5.9964 -5.9964 -5.9964 -5.9964 -5.9935 -5.9935 -5.9935 -5.9935 -5.9672 -5.9672 -5.9672 -5.9672 -5.9600 -5.9600 -5.9600 -5.9600 -3.5740 -3.5740 -3.5740 -3.5740 -3.5590 -3.5590 -3.5590 -3.5590 -3.5368 -3.5368 -3.5368 -3.5368 -3.5235 -3.5235 -3.5235 -3.5235 -3.4837 -3.4837 -3.4837 -3.4837 -3.4801 -3.4801 -3.4801 -3.4801 -3.4307 -3.4307 -3.4307 -3.4307 -3.4181 -3.4181 -3.4181 -3.4181 -3.3608 -3.3608 -3.3608 -3.3608 -3.3537 -3.3537 -3.3537 -3.3537 -3.3124 -3.3124 -3.3124 -3.3124 -3.3053 -3.3053 -3.3053 -3.3053 2.2601 2.2601 2.2601 2.2601 2.5164 2.5164 2.5164 2.5164 4.5381 4.5381 4.5381 4.5381 4.5755 4.5755 4.5755 4.5755 7.6240 7.6240 7.6240 7.6240 8.1053 8.1053 8.1053 8.1053 8.5605 8.5605 8.5605 8.5605 8.8223 8.8223 8.8223 8.8223 9.2157 9.2157 9.2157 9.2157 9.7091 9.7091 9.7091 9.7091 9.9238 9.9238 9.9238 9.9238 11.6323 11.6323 11.6323 11.6323 12.4554 12.4554 12.4554 12.4554 12.8010 12.8010 12.8010 12.8010 13.2815 13.2815 13.2815 13.2815 15.0523 15.0523 15.0523 15.0523 15.2635 15.2635 15.2635 15.2635 15.8153 15.8153 15.8153 15.8153 16.1069 16.1069 16.1069 16.1069 16.8635 16.8635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 9759 PWs) bands (ev): -6.0536 -6.0536 -6.0468 -6.0468 -6.0428 -6.0428 -6.0316 -6.0316 -6.0289 -6.0289 -6.0070 -6.0070 -6.0035 -6.0035 -5.9988 -5.9988 -5.9944 -5.9944 -5.9907 -5.9907 -5.9793 -5.9793 -5.9751 -5.9751 -5.9716 -5.9716 -5.9698 -5.9698 -5.9652 -5.9652 -5.9599 -5.9599 -3.5699 -3.5699 -3.5601 -3.5601 -3.5455 -3.5455 -3.5420 -3.5420 -3.5305 -3.5305 -3.5241 -3.5241 -3.5233 -3.5233 -3.5124 -3.5124 -3.4770 -3.4770 -3.4690 -3.4690 -3.4609 -3.4609 -3.4601 -3.4601 -3.4503 -3.4503 -3.4428 -3.4428 -3.4352 -3.4352 -3.4249 -3.4249 -3.4145 -3.4145 -3.4018 -3.4018 -3.3842 -3.3842 -3.3587 -3.3587 -3.3283 -3.3283 -3.3163 -3.3163 -3.3122 -3.3122 -3.2843 -3.2843 0.8881 0.8881 2.4308 2.4308 2.7625 2.7625 3.9019 3.9019 4.0888 4.0888 4.7447 4.7447 5.1993 5.1993 5.3416 5.3416 7.4445 7.4445 7.8488 7.8488 8.0113 8.0113 8.0564 8.0564 8.4202 8.4202 8.4551 8.4551 8.6748 8.6748 8.7057 8.7057 9.0993 9.0993 9.3852 9.3852 9.5459 9.5459 9.8551 9.8551 10.0142 10.0142 10.3193 10.3193 10.7103 10.7103 10.9905 10.9905 11.2080 11.2080 11.4669 11.4669 12.2207 12.2207 12.7990 12.7990 13.1015 13.1015 14.0327 14.0327 14.2512 14.2512 14.4962 14.4962 14.8989 14.8989 14.9547 14.9547 15.3501 15.3501 15.6510 15.6510 16.2260 16.2260 16.4405 16.4405 17.0000 17.0001 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 0.4757 0.4757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2787 ( 9739 PWs) bands (ev): -6.0503 -6.0503 -6.0442 -6.0442 -6.0394 -6.0394 -6.0330 -6.0330 -6.0236 -6.0236 -6.0112 -6.0112 -6.0087 -6.0087 -6.0023 -6.0023 -5.9974 -5.9974 -5.9924 -5.9924 -5.9811 -5.9811 -5.9780 -5.9780 -5.9736 -5.9736 -5.9688 -5.9688 -5.9635 -5.9635 -5.9603 -5.9603 -3.5806 -3.5806 -3.5726 -3.5726 -3.5610 -3.5610 -3.5485 -3.5485 -3.5295 -3.5295 -3.5245 -3.5245 -3.5138 -3.5138 -3.5080 -3.5080 -3.4921 -3.4921 -3.4827 -3.4827 -3.4735 -3.4735 -3.4635 -3.4635 -3.4487 -3.4487 -3.4348 -3.4348 -3.4237 -3.4237 -3.4100 -3.4100 -3.3838 -3.3838 -3.3799 -3.3799 -3.3751 -3.3751 -3.3492 -3.3492 -3.3331 -3.3331 -3.3280 -3.3280 -3.3069 -3.3069 -3.2788 -3.2788 1.1568 1.1568 2.6608 2.6608 3.0105 3.0105 3.2158 3.2158 4.0537 4.0537 4.3100 4.3100 4.7556 4.7556 5.0807 5.0807 7.7230 7.7230 7.9442 7.9442 8.1076 8.1076 8.2877 8.2877 8.3818 8.3818 8.5628 8.5628 8.6626 8.6626 8.7857 8.7857 9.0699 9.0699 9.2904 9.2904 9.5259 9.5259 9.9168 9.9168 10.2692 10.2692 10.4546 10.4546 10.7293 10.7293 10.9874 10.9874 11.8347 11.8347 11.9469 11.9469 12.2455 12.2455 12.5969 12.5969 13.1575 13.1575 13.6049 13.6049 14.4363 14.4363 14.7999 14.7999 14.9531 14.9531 15.2093 15.2093 15.7770 15.7770 16.0052 16.0052 16.1451 16.1451 16.5020 16.5020 17.1577 17.1577 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 0.1282 0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5574 ( 9732 PWs) bands (ev): -6.0464 -6.0464 -6.0421 -6.0421 -6.0363 -6.0363 -6.0312 -6.0312 -6.0159 -6.0159 -6.0135 -6.0135 -6.0114 -6.0114 -6.0069 -6.0069 -6.0039 -6.0039 -6.0023 -6.0023 -5.9827 -5.9827 -5.9794 -5.9794 -5.9750 -5.9750 -5.9678 -5.9678 -5.9620 -5.9620 -5.9598 -5.9598 -3.5835 -3.5835 -3.5781 -3.5781 -3.5639 -3.5639 -3.5580 -3.5580 -3.5407 -3.5407 -3.5305 -3.5305 -3.5169 -3.5169 -3.5147 -3.5147 -3.4923 -3.4923 -3.4870 -3.4870 -3.4830 -3.4830 -3.4686 -3.4686 -3.4466 -3.4466 -3.4333 -3.4333 -3.3980 -3.3980 -3.3932 -3.3932 -3.3663 -3.3663 -3.3635 -3.3635 -3.3534 -3.3534 -3.3491 -3.3491 -3.3376 -3.3376 -3.3353 -3.3353 -3.2941 -3.2941 -3.2886 -3.2886 1.8056 1.8056 2.1529 2.1529 3.2472 3.2472 3.3990 3.3990 3.5930 3.5930 3.8980 3.8980 4.5518 4.5518 4.7379 4.7379 7.7281 7.7281 7.9686 7.9686 8.0948 8.0948 8.2321 8.2321 8.4212 8.4212 8.5169 8.5169 8.7968 8.7968 8.8757 8.8757 9.1620 9.1620 9.3923 9.3923 9.6028 9.6028 9.9341 9.9341 10.5447 10.5447 10.6769 10.6769 10.8729 10.8729 11.4147 11.4147 11.5975 11.5975 11.9336 11.9336 12.4664 12.4664 12.7298 12.7298 13.7517 13.7517 14.2912 14.2912 14.7179 14.7179 14.9138 14.9138 14.9768 14.9768 15.2554 15.2554 15.7465 15.7465 15.9307 15.9307 16.1165 16.1165 16.2620 16.2620 16.3566 16.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 9746 PWs) bands (ev): -6.0523 -6.0523 -6.0486 -6.0486 -6.0351 -6.0351 -6.0343 -6.0343 -6.0187 -6.0187 -6.0166 -6.0166 -6.0015 -6.0015 -6.0014 -6.0014 -5.9899 -5.9899 -5.9888 -5.9888 -5.9814 -5.9814 -5.9804 -5.9804 -5.9713 -5.9713 -5.9683 -5.9683 -5.9670 -5.9670 -5.9631 -5.9631 -3.5660 -3.5660 -3.5587 -3.5587 -3.5445 -3.5445 -3.5409 -3.5409 -3.5275 -3.5275 -3.5273 -3.5273 -3.5168 -3.5168 -3.5070 -3.5070 -3.4878 -3.4878 -3.4828 -3.4828 -3.4652 -3.4652 -3.4586 -3.4586 -3.4489 -3.4489 -3.4433 -3.4433 -3.4267 -3.4267 -3.4222 -3.4222 -3.4127 -3.4127 -3.4050 -3.4050 -3.3681 -3.3681 -3.3668 -3.3668 -3.3291 -3.3291 -3.3238 -3.3238 -3.2980 -3.2980 -3.2953 -3.2953 1.5465 1.5465 1.5466 1.5466 3.1731 3.1731 3.1746 3.1746 4.3856 4.3856 4.3902 4.3902 5.3954 5.3954 5.4000 5.4000 7.8891 7.8891 7.8934 7.8934 8.0605 8.0605 8.1546 8.1546 8.3576 8.3576 8.4078 8.4078 8.6584 8.6584 8.6617 8.6617 9.2593 9.2593 9.4233 9.4233 9.7690 9.7690 9.7825 9.7825 10.1277 10.1277 10.2711 10.2711 10.7907 10.7907 10.8638 10.8638 11.2510 11.2510 11.6160 11.6160 12.2151 12.2151 12.2893 12.2893 13.3245 13.3245 13.3950 13.3950 14.4510 14.4510 14.4935 14.4935 15.2696 15.2696 15.3252 15.3252 15.7524 15.7524 15.7681 15.7681 16.2962 16.2962 16.4143 16.4143 16.8944 16.8944 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 0.5786 0.5786 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2787 ( 9730 PWs) bands (ev): -6.0491 -6.0491 -6.0460 -6.0460 -6.0347 -6.0347 -6.0312 -6.0312 -6.0203 -6.0203 -6.0155 -6.0155 -6.0034 -6.0034 -6.0015 -6.0015 -5.9952 -5.9952 -5.9922 -5.9922 -5.9821 -5.9821 -5.9806 -5.9806 -5.9768 -5.9768 -5.9704 -5.9704 -5.9672 -5.9672 -5.9615 -5.9615 -3.5764 -3.5764 -3.5700 -3.5700 -3.5559 -3.5559 -3.5482 -3.5482 -3.5362 -3.5362 -3.5311 -3.5311 -3.5080 -3.5080 -3.5003 -3.5003 -3.4940 -3.4940 -3.4892 -3.4892 -3.4702 -3.4702 -3.4635 -3.4635 -3.4486 -3.4486 -3.4413 -3.4413 -3.4235 -3.4235 -3.4198 -3.4198 -3.3846 -3.3846 -3.3743 -3.3743 -3.3597 -3.3597 -3.3515 -3.3515 -3.3345 -3.3345 -3.3300 -3.3300 -3.2967 -3.2967 -3.2892 -3.2892 1.8051 1.8051 1.8071 1.8071 3.3360 3.3360 3.3910 3.3910 3.7039 3.7039 3.7845 3.7845 4.9074 4.9074 4.9745 4.9745 7.8252 7.8252 7.9311 7.9311 8.1628 8.1628 8.2843 8.2843 8.4384 8.4384 8.6014 8.6014 8.9001 8.9001 9.0552 9.0552 9.2053 9.2053 9.4923 9.4923 9.6404 9.6404 9.9745 9.9745 10.1638 10.1638 10.4064 10.4064 11.0197 11.0197 11.2769 11.2769 11.4299 11.4299 12.1085 12.1085 12.5052 12.5052 12.8879 12.8879 13.1811 13.1811 13.5660 13.5660 13.9119 13.9119 14.1128 14.1128 14.6242 14.6242 15.0795 15.0795 15.8607 15.8607 16.0163 16.0163 16.3805 16.3805 16.4562 16.4562 16.7547 16.7547 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5574 ( 9772 PWs) bands (ev): -6.0418 -6.0418 -6.0403 -6.0403 -6.0382 -6.0382 -6.0350 -6.0350 -6.0151 -6.0151 -6.0108 -6.0108 -6.0073 -6.0073 -6.0058 -6.0058 -5.9949 -5.9949 -5.9928 -5.9928 -5.9914 -5.9914 -5.9910 -5.9910 -5.9732 -5.9732 -5.9702 -5.9702 -5.9645 -5.9645 -5.9642 -5.9642 -3.5781 -3.5781 -3.5670 -3.5670 -3.5644 -3.5644 -3.5629 -3.5629 -3.5404 -3.5404 -3.5305 -3.5305 -3.5241 -3.5241 -3.5223 -3.5223 -3.4867 -3.4867 -3.4805 -3.4805 -3.4795 -3.4795 -3.4733 -3.4733 -3.4453 -3.4453 -3.4380 -3.4380 -3.4115 -3.4115 -3.4032 -3.4032 -3.3617 -3.3617 -3.3597 -3.3597 -3.3494 -3.3494 -3.3484 -3.3484 -3.3247 -3.3247 -3.3150 -3.3150 -3.3065 -3.3065 -3.2976 -3.2976 2.4746 2.4746 2.4768 2.4768 2.6567 2.6567 2.6567 2.6567 3.9849 3.9849 3.9934 3.9934 4.2080 4.2080 4.2091 4.2091 7.9258 7.9258 7.9368 7.9368 8.1725 8.1725 8.2153 8.2153 8.6045 8.6045 8.6819 8.6819 8.9510 8.9510 8.9766 8.9766 9.3570 9.3570 9.3926 9.3926 9.9178 9.9178 9.9506 9.9506 10.4212 10.4212 10.5300 10.5300 11.4305 11.4305 11.5729 11.5729 12.3071 12.3071 12.4766 12.4766 12.7577 12.7577 13.0052 13.0052 13.1848 13.1848 13.2889 13.2889 14.3333 14.3333 14.5484 14.5484 14.7542 14.7542 14.9747 14.9747 15.4903 15.4903 15.6365 15.6365 15.9048 15.9048 15.9171 15.9171 16.4227 16.4227 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9736 PWs) bands (ev): -6.0509 -6.0509 -6.0509 -6.0509 -6.0314 -6.0314 -6.0314 -6.0314 -6.0169 -6.0169 -6.0169 -6.0169 -5.9959 -5.9959 -5.9959 -5.9959 -5.9916 -5.9916 -5.9916 -5.9916 -5.9846 -5.9846 -5.9846 -5.9846 -5.9703 -5.9703 -5.9703 -5.9703 -5.9676 -5.9676 -5.9676 -5.9676 -3.5519 -3.5519 -3.5519 -3.5519 -3.5456 -3.5456 -3.5456 -3.5456 -3.5259 -3.5259 -3.5259 -3.5259 -3.5177 -3.5177 -3.5177 -3.5177 -3.4925 -3.4925 -3.4925 -3.4925 -3.4759 -3.4759 -3.4759 -3.4759 -3.4417 -3.4417 -3.4417 -3.4417 -3.4174 -3.4174 -3.4174 -3.4174 -3.4088 -3.4088 -3.4088 -3.4088 -3.3320 -3.3320 -3.3320 -3.3320 -3.3305 -3.3305 -3.3305 -3.3305 -3.3188 -3.3188 -3.3188 -3.3188 2.0257 2.0257 2.0257 2.0257 2.3852 2.3852 2.3852 2.3852 4.4415 4.4415 4.4415 4.4415 5.4139 5.4139 5.4139 5.4139 7.9249 7.9249 7.9249 7.9249 8.4724 8.4724 8.4724 8.4724 8.5129 8.5129 8.5129 8.5129 8.8594 8.8594 8.8594 8.8594 9.3663 9.3663 9.3663 9.3663 9.6953 9.6953 9.6953 9.6953 10.0231 10.0231 10.0231 10.0231 11.0965 11.0965 11.0965 11.0965 11.2989 11.2989 11.2989 11.2989 12.2366 12.2366 12.2366 12.2366 12.9385 12.9385 12.9385 12.9385 14.0691 14.0691 14.0691 14.0691 15.4987 15.4987 15.4987 15.4987 16.4172 16.4172 16.4172 16.4172 16.6943 16.6943 16.6943 16.6943 17.1232 17.1232 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 0.2193 0.2193 0.2193 0.2193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2787 ( 9756 PWs) bands (ev): -6.0491 -6.0491 -6.0470 -6.0470 -6.0325 -6.0325 -6.0248 -6.0248 -6.0231 -6.0231 -6.0143 -6.0143 -5.9982 -5.9982 -5.9966 -5.9966 -5.9916 -5.9916 -5.9901 -5.9901 -5.9882 -5.9882 -5.9828 -5.9828 -5.9786 -5.9786 -5.9758 -5.9758 -5.9685 -5.9685 -5.9661 -5.9661 -3.5707 -3.5707 -3.5642 -3.5642 -3.5603 -3.5603 -3.5465 -3.5465 -3.5398 -3.5398 -3.5385 -3.5385 -3.5068 -3.5068 -3.5033 -3.5033 -3.4976 -3.4976 -3.4944 -3.4944 -3.4654 -3.4654 -3.4648 -3.4648 -3.4487 -3.4487 -3.4458 -3.4458 -3.4156 -3.4156 -3.4137 -3.4137 -3.3814 -3.3814 -3.3773 -3.3773 -3.3566 -3.3566 -3.3466 -3.3466 -3.3223 -3.3223 -3.3149 -3.3149 -3.3124 -3.3124 -3.3032 -3.3032 2.2613 2.2613 2.2621 2.2621 2.6443 2.6443 2.6462 2.6462 3.8891 3.8891 3.9019 3.9019 4.6828 4.6828 4.6954 4.6954 7.9070 7.9070 8.0714 8.0714 8.2839 8.2839 8.3245 8.3245 8.6223 8.6223 8.7689 8.7689 8.9204 8.9204 9.1777 9.1777 9.4009 9.4009 9.5472 9.5472 10.1517 10.1517 10.1719 10.1719 10.3507 10.3507 10.3697 10.3697 11.4120 11.4120 11.6254 11.6254 11.7599 11.7599 11.8458 11.8458 12.5337 12.5337 12.5501 12.5501 13.0406 13.0406 13.0455 13.0455 13.1523 13.1523 13.3603 13.3603 14.9970 14.9970 15.3490 15.3490 15.4843 15.4843 15.5298 15.5298 15.7334 15.7334 15.7832 15.7832 16.9111 16.9111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5574 ( 9760 PWs) bands (ev): -6.0393 -6.0393 -6.0393 -6.0393 -6.0376 -6.0376 -6.0376 -6.0376 -6.0111 -6.0111 -6.0111 -6.0111 -6.0052 -6.0052 -6.0052 -6.0052 -5.9888 -5.9888 -5.9888 -5.9888 -5.9872 -5.9872 -5.9872 -5.9872 -5.9792 -5.9792 -5.9792 -5.9792 -5.9699 -5.9699 -5.9699 -5.9699 -3.5745 -3.5745 -3.5745 -3.5745 -3.5615 -3.5615 -3.5615 -3.5615 -3.5390 -3.5390 -3.5390 -3.5390 -3.5194 -3.5194 -3.5194 -3.5194 -3.4878 -3.4878 -3.4878 -3.4878 -3.4810 -3.4810 -3.4810 -3.4810 -3.4233 -3.4233 -3.4233 -3.4233 -3.4182 -3.4182 -3.4182 -3.4182 -3.3547 -3.3547 -3.3547 -3.3547 -3.3501 -3.3501 -3.3501 -3.3501 -3.3134 -3.3134 -3.3134 -3.3134 -3.3094 -3.3094 -3.3094 -3.3094 2.8676 2.8676 2.8676 2.8676 3.0283 3.0283 3.0283 3.0283 3.1760 3.1760 3.1760 3.1760 3.8096 3.8096 3.8096 3.8096 7.9957 7.9957 7.9957 7.9957 8.2651 8.2651 8.2651 8.2651 8.7961 8.7961 8.7961 8.7961 9.0557 9.0557 9.0557 9.0557 9.5676 9.5676 9.5676 9.5676 10.5660 10.5660 10.5660 10.5660 11.1015 11.1015 11.1015 11.1015 11.2757 11.2757 11.2757 11.2757 12.2396 12.2396 12.2396 12.2396 12.5915 12.5915 12.5915 12.5915 13.7928 13.7928 13.7928 13.7928 14.1452 14.1452 14.1452 14.1452 14.6874 14.6874 14.6874 14.6874 14.7916 14.7916 14.7916 14.7916 15.0087 15.0087 15.0087 15.0087 15.7850 15.7850 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 0.1843 0.1843 0.1843 0.1843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.2194 ev ! total energy = -1210.52185370 Ry Harris-Foulkes estimate = -1210.52185370 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -250.62250408 Ry hartree contribution = 230.87955083 Ry xc contribution = -306.17749597 Ry ewald contribution = -884.60104391 Ry smearing contrib. (-TS) = -0.00036057 Ry convergence has been achieved in 10 iterations Writing output data file PtPb4.save init_run : 6.57s CPU 6.74s WALL ( 1 calls) electrons : 214.74s CPU 218.02s WALL ( 1 calls) Called by init_run: wfcinit : 5.69s CPU 5.76s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 186.77s CPU 188.25s WALL ( 11 calls) sum_band : 25.74s CPU 26.63s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.20s CPU 0.20s WALL ( 11 calls) newd : 1.85s CPU 2.56s WALL ( 11 calls) mix_rho : 0.17s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 414 calls) cegterg : 182.86s CPU 184.27s WALL ( 198 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.49s WALL ( 198 calls) addusdens : 0.86s CPU 1.48s WALL ( 11 calls) Called by *egterg: h_psi : 110.89s CPU 112.22s WALL ( 802 calls) s_psi : 8.94s CPU 8.93s WALL ( 802 calls) g_psi : 0.09s CPU 0.09s WALL ( 586 calls) cdiaghg : 52.44s CPU 52.56s WALL ( 766 calls) cegterg:over : 6.78s CPU 6.81s WALL ( 586 calls) cegterg:upda : 3.66s CPU 3.64s WALL ( 586 calls) cegterg:last : 1.53s CPU 1.57s WALL ( 198 calls) cdiaghg:chol : 1.82s CPU 1.84s WALL ( 766 calls) cdiaghg:inve : 1.48s CPU 1.47s WALL ( 766 calls) cdiaghg:para : 3.45s CPU 3.47s WALL ( 1532 calls) Called by h_psi: h_psi:vloc : 96.74s CPU 97.99s WALL ( 802 calls) h_psi:vnl : 13.94s CPU 14.05s WALL ( 802 calls) add_vuspsi : 7.12s CPU 7.20s WALL ( 802 calls) General routines calbec : 9.35s CPU 9.34s WALL ( 1000 calls) fft : 0.70s CPU 0.70s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 110.66s CPU 111.86s WALL ( 402444 calls) interpolate : 0.22s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 86.98s CPU 87.91s WALL ( 402867 calls) PWSCF : 3m53.78s CPU 4m 0.03s WALL This run was terminated on: 8:39:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=