Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:31 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 58 22 6 4128 942 144 Max 59 23 7 4135 980 147 Sum 4223 1601 457 297427 69381 10483 bravais-lattice index = 14 lattice parameter (alat) = 8.5325 a.u. unit-cell volume = 1955.4176 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 41.0000 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)= 8.532491 celldm(2)= 1.680036 celldm(3)= 1.873671 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 1.680036 0.000000 ) a(3) = ( 0.000000 0.000000 1.873671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.595225 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533712 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 In 13.00 114.81800 In( 1.00) Pt 10.00 195.08400 Pt( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8400182 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9368356 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8400182 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9368356 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8400182 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9368356 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8400182 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9368356 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1779039), wk = 0.0370370 k( 3) = ( 0.0000000 0.1984084 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1984084 0.1779039), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1779039), wk = 0.0740741 k( 7) = ( 0.1666667 0.1984084 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1984084 0.1779039), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1779039), wk = 0.0740741 k( 11) = ( 0.3333333 0.1984084 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1984084 0.1779039), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1779039), wk = 0.0370370 k( 15) = ( -0.5000000 0.1984084 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1984084 0.1779039), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 297427 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 69381 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 242, 158) NL pseudopotentials 0.75 Mb ( 121, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4133) G-vector shells 0.02 Mb ( 2096) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 242, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.97 Mb ( 408, 2, 158) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 131.95718, renormalised to 132.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 7.0 total cpu time spent up to now is 48.5 secs total energy = -1102.68337928 Ry Harris-Foulkes estimate = -1102.94249607 Ry estimated scf accuracy < 0.40379091 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 4.1 total cpu time spent up to now is 65.4 secs total energy = -1102.67126922 Ry Harris-Foulkes estimate = -1103.02757167 Ry estimated scf accuracy < 0.80792631 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 2.4 total cpu time spent up to now is 77.0 secs total energy = -1102.83022171 Ry Harris-Foulkes estimate = -1102.84429889 Ry estimated scf accuracy < 0.03258519 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 5.2 total cpu time spent up to now is 95.9 secs total energy = -1102.84241176 Ry Harris-Foulkes estimate = -1102.84508850 Ry estimated scf accuracy < 0.00486288 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 5.2 total cpu time spent up to now is 112.8 secs total energy = -1102.84359881 Ry Harris-Foulkes estimate = -1102.84408049 Ry estimated scf accuracy < 0.00115649 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-07, avg # of iterations = 2.1 total cpu time spent up to now is 129.3 secs total energy = -1102.84379070 Ry Harris-Foulkes estimate = -1102.84381105 Ry estimated scf accuracy < 0.00005139 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.5 total cpu time spent up to now is 143.6 secs total energy = -1102.84380435 Ry Harris-Foulkes estimate = -1102.84380589 Ry estimated scf accuracy < 0.00000480 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 2.9 total cpu time spent up to now is 157.0 secs total energy = -1102.84380536 Ry Harris-Foulkes estimate = -1102.84380550 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.1 total cpu time spent up to now is 170.9 secs total energy = -1102.84380547 Ry Harris-Foulkes estimate = -1102.84380548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 185.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8673 PWs) bands (ev): -23.6443 -23.6443 -23.6300 -23.6300 -23.6196 -23.6196 -23.6065 -23.6065 -6.5822 -6.5822 -6.5419 -6.5419 -6.5121 -6.5121 -6.4419 -6.4419 -5.5208 -5.5208 -5.5010 -5.5010 -5.4537 -5.4537 -5.4190 -5.4190 -5.3307 -5.3307 -5.3096 -5.3096 -5.2933 -5.2933 -5.2721 -5.2721 -3.4170 -3.4170 -3.4104 -3.4104 -3.3992 -3.3992 -3.3904 -3.3904 -3.3786 -3.3786 -3.3698 -3.3698 -3.3633 -3.3633 -3.3544 -3.3544 -2.6134 -2.6134 -2.5937 -2.5937 -2.5933 -2.5933 -2.5865 -2.5865 -2.5381 -2.5381 -2.5304 -2.5304 -2.5130 -2.5130 -2.5021 -2.5021 -2.5003 -2.5003 -2.4996 -2.4996 -2.4717 -2.4717 -2.4655 -2.4655 3.1789 3.1789 4.4461 4.4461 5.6104 5.6104 5.9562 5.9562 6.8304 6.8304 7.3823 7.3823 7.5221 7.5221 7.5252 7.5252 7.7564 7.7564 7.8243 7.8243 7.9066 7.9066 8.0897 8.0897 8.2452 8.2452 8.2616 8.2616 8.3182 8.3182 8.5755 8.5755 8.6453 8.6453 8.8044 8.8044 8.8706 8.8706 8.9118 8.9118 9.0400 9.0400 9.0564 9.0564 9.2529 9.2529 9.2568 9.2568 9.4401 9.4401 9.4916 9.4916 9.8130 9.8130 10.8061 10.8061 11.1372 11.1372 11.9424 11.9424 12.2430 12.2430 12.3516 12.3516 13.1414 13.1414 13.1997 13.1997 13.5673 13.5673 13.6865 13.6865 13.8998 13.8998 14.1874 14.1874 14.8023 14.8023 14.9379 14.9379 14.9874 14.9874 15.0976 15.0977 15.3010 15.3013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1779 ( 8664 PWs) bands (ev): -23.6417 -23.6417 -23.6353 -23.6353 -23.6146 -23.6146 -23.6087 -23.6087 -6.5763 -6.5763 -6.5596 -6.5596 -6.4868 -6.4868 -6.4551 -6.4551 -5.5170 -5.5170 -5.5075 -5.5075 -5.4443 -5.4443 -5.4270 -5.4270 -5.3269 -5.3269 -5.3171 -5.3171 -5.2857 -5.2857 -5.2760 -5.2760 -3.4171 -3.4171 -3.4138 -3.4138 -3.3945 -3.3945 -3.3905 -3.3905 -3.3753 -3.3753 -3.3726 -3.3726 -3.3616 -3.3616 -3.3583 -3.3583 -2.6105 -2.6105 -2.6017 -2.6017 -2.5887 -2.5887 -2.5859 -2.5859 -2.5367 -2.5367 -2.5329 -2.5329 -2.5113 -2.5113 -2.5048 -2.5048 -2.4987 -2.4987 -2.4968 -2.4968 -2.4714 -2.4714 -2.4682 -2.4682 3.4304 3.4304 4.0379 4.0379 5.7157 5.7157 5.9244 5.9244 7.0356 7.0356 7.3897 7.3897 7.4721 7.4721 7.5900 7.5900 7.6442 7.6442 7.7775 7.7775 7.8376 7.8376 7.8954 7.8954 8.2183 8.2183 8.3038 8.3038 8.3790 8.3790 8.4577 8.4577 8.7172 8.7172 8.8045 8.8045 8.8360 8.8360 8.8714 8.8714 8.9359 8.9359 9.0773 9.0773 9.2724 9.2724 9.2934 9.2934 9.4166 9.4166 9.9716 9.9716 10.3505 10.3505 10.5192 10.5192 11.4409 11.4409 12.1203 12.1203 12.2432 12.2432 12.3753 12.3753 12.4457 12.4457 12.7584 12.7584 13.3364 13.3364 13.7601 13.7601 13.8116 13.8116 13.9229 13.9229 14.5233 14.5233 14.6027 14.6027 14.8464 14.8464 14.9731 14.9731 15.0303 15.0303 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1984-0.0000 ( 8691 PWs) bands (ev): -23.6407 -23.6407 -23.6336 -23.6336 -23.6163 -23.6163 -23.6098 -23.6098 -6.5713 -6.5713 -6.5515 -6.5515 -6.4932 -6.4932 -6.4585 -6.4585 -5.5099 -5.5099 -5.5035 -5.5035 -5.4157 -5.4157 -5.4051 -5.4051 -5.3483 -5.3483 -5.3310 -5.3310 -5.3056 -5.3056 -5.2889 -5.2889 -3.4180 -3.4180 -3.4148 -3.4148 -3.3925 -3.3925 -3.3898 -3.3898 -3.3768 -3.3768 -3.3723 -3.3723 -3.3625 -3.3625 -3.3580 -3.3580 -2.6089 -2.6089 -2.6008 -2.6008 -2.5899 -2.5899 -2.5869 -2.5869 -2.5395 -2.5395 -2.5359 -2.5359 -2.5108 -2.5108 -2.5040 -2.5040 -2.4967 -2.4967 -2.4952 -2.4952 -2.4706 -2.4706 -2.4671 -2.4671 3.4754 3.4754 4.1230 4.1230 5.6588 5.6588 5.9103 5.9103 6.8410 6.8410 7.3094 7.3094 7.4568 7.4568 7.5617 7.5617 7.6264 7.6264 7.6783 7.6783 7.9220 7.9220 8.0888 8.0888 8.1070 8.1070 8.2060 8.2060 8.3033 8.3033 8.4014 8.4014 8.6868 8.6868 8.7877 8.7877 8.8676 8.8676 8.8917 8.8917 8.9845 8.9845 9.0665 9.0665 9.2526 9.2526 9.3178 9.3178 9.3707 9.3707 9.4196 9.4196 10.6713 10.6713 11.5699 11.5699 11.7039 11.7039 11.8084 11.8084 12.2719 12.2719 12.7054 12.7054 13.1536 13.1536 13.3078 13.3078 13.4521 13.4521 13.6387 13.6387 13.6612 13.6612 13.8884 13.8884 14.1183 14.1183 14.3488 14.3488 14.3935 14.3935 14.7313 14.7313 15.0723 15.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1984 0.1779 ( 8663 PWs) bands (ev): -23.6392 -23.6392 -23.6357 -23.6357 -23.6143 -23.6143 -23.6112 -23.6112 -6.5668 -6.5668 -6.5572 -6.5572 -6.4836 -6.4836 -6.4665 -6.4665 -5.5077 -5.5077 -5.5044 -5.5044 -5.4138 -5.4138 -5.4076 -5.4076 -5.3494 -5.3494 -5.3422 -5.3422 -5.2954 -5.2954 -5.2887 -5.2887 -3.4169 -3.4169 -3.4149 -3.4149 -3.3932 -3.3932 -3.3904 -3.3904 -3.3757 -3.3757 -3.3735 -3.3735 -3.3618 -3.3618 -3.3593 -3.3593 -2.6065 -2.6065 -2.6017 -2.6017 -2.5904 -2.5904 -2.5881 -2.5881 -2.5385 -2.5385 -2.5367 -2.5367 -2.5094 -2.5094 -2.5059 -2.5059 -2.4963 -2.4963 -2.4950 -2.4950 -2.4700 -2.4700 -2.4680 -2.4680 3.6738 3.6738 4.0306 4.0306 5.4556 5.4556 5.6651 5.6651 7.0790 7.0790 7.2735 7.2735 7.4578 7.4578 7.5126 7.5126 7.6427 7.6427 7.7404 7.7404 7.8375 7.8375 7.8886 7.8886 8.2686 8.2686 8.2960 8.2960 8.4127 8.4127 8.4889 8.4889 8.6935 8.6935 8.7567 8.7567 8.8618 8.8618 8.9110 8.9110 8.9862 8.9862 9.0863 9.0863 9.2196 9.2196 9.3038 9.3038 9.6196 9.6196 9.8848 9.8848 10.4497 10.4497 11.2203 11.2203 11.5900 11.5900 11.9210 11.9210 11.9769 11.9769 12.1226 12.1226 12.8654 12.8654 13.2368 13.2368 13.4304 13.4304 13.6773 13.6773 13.8163 13.8163 13.9290 13.9290 14.5289 14.5289 14.6199 14.6199 14.7494 14.7494 14.8337 14.8337 14.9551 14.9551 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 = 0.1667-0.0000-0.0000 ( 8709 PWs) bands (ev): -23.6418 -23.6418 -23.6279 -23.6279 -23.6205 -23.6205 -23.6075 -23.6075 -6.5806 -6.5806 -6.5406 -6.5406 -6.5197 -6.5197 -6.4549 -6.4549 -5.5192 -5.5192 -5.5110 -5.5110 -5.4405 -5.4405 -5.4324 -5.4324 -5.3448 -5.3448 -5.3376 -5.3376 -5.2911 -5.2911 -5.2737 -5.2737 -3.4144 -3.4144 -3.4111 -3.4111 -3.3978 -3.3978 -3.3899 -3.3899 -3.3778 -3.3778 -3.3643 -3.3643 -3.3615 -3.3615 -3.3559 -3.3559 -2.6094 -2.6094 -2.5911 -2.5911 -2.5876 -2.5876 -2.5818 -2.5818 -2.5364 -2.5364 -2.5335 -2.5335 -2.5194 -2.5194 -2.5139 -2.5139 -2.4923 -2.4923 -2.4908 -2.4908 -2.4740 -2.4740 -2.4710 -2.4710 3.4184 3.4184 4.6030 4.6030 5.6429 5.6429 5.9474 5.9474 7.0786 7.0786 7.3887 7.3887 7.4939 7.4939 7.5959 7.5959 7.7799 7.7799 7.8133 7.8133 7.9290 7.9290 7.9635 7.9635 8.2140 8.2140 8.2891 8.2891 8.3817 8.3817 8.5593 8.5593 8.6190 8.6190 8.8367 8.8367 8.8709 8.8709 8.9427 8.9427 8.9691 8.9691 9.1395 9.1395 9.2074 9.2074 9.2696 9.2696 9.4177 9.4177 9.4726 9.4726 10.0534 10.0534 10.8710 10.8710 10.9203 10.9203 11.0238 11.0238 11.7814 11.7814 12.1123 12.1123 12.4120 12.4120 13.1729 13.1729 13.3118 13.3118 13.5407 13.5407 13.9746 13.9746 14.0548 14.0548 14.4407 14.4407 14.5187 14.5187 14.9571 14.9571 15.1641 15.1641 15.3526 15.3528 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 = 0.1667-0.0000 0.1779 ( 8665 PWs) bands (ev): -23.6395 -23.6395 -23.6334 -23.6334 -23.6152 -23.6152 -23.6096 -23.6096 -6.5751 -6.5751 -6.5590 -6.5590 -6.4952 -6.4952 -6.4668 -6.4668 -5.5200 -5.5200 -5.5083 -5.5083 -5.4431 -5.4431 -5.4358 -5.4358 -5.3480 -5.3480 -5.3304 -5.3304 -5.2899 -5.2899 -5.2749 -5.2749 -3.4157 -3.4157 -3.4106 -3.4106 -3.3948 -3.3948 -3.3899 -3.3899 -3.3742 -3.3742 -3.3693 -3.3693 -3.3603 -3.3603 -3.3580 -3.3580 -2.6050 -2.6050 -2.5959 -2.5959 -2.5870 -2.5870 -2.5819 -2.5819 -2.5355 -2.5355 -2.5340 -2.5340 -2.5182 -2.5182 -2.5147 -2.5147 -2.4955 -2.4955 -2.4872 -2.4872 -2.4763 -2.4763 -2.4699 -2.4699 3.6537 3.6537 4.2214 4.2214 5.7366 5.7366 5.9229 5.9229 7.2415 7.2415 7.4402 7.4402 7.5058 7.5058 7.5956 7.5956 7.6662 7.6662 7.7844 7.7844 7.8164 7.8164 7.9346 7.9346 8.1060 8.1060 8.3068 8.3068 8.4273 8.4273 8.5165 8.5165 8.6773 8.6773 8.7948 8.7948 8.8415 8.8415 8.8839 8.8839 8.9647 8.9647 9.0669 9.0669 9.1556 9.1556 9.2631 9.2631 9.6059 9.6059 10.1013 10.1013 10.2449 10.2449 10.4726 10.4726 11.1633 11.1633 11.2651 11.2651 11.5899 11.5899 11.8104 11.8104 12.4398 12.4398 12.7217 12.7217 13.1242 13.1242 13.4454 13.4454 13.9106 13.9106 14.1090 14.1090 14.2065 14.2065 14.7022 14.7022 14.8593 14.8593 15.2370 15.2370 15.5473 15.5473 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1984-0.0000 ( 8681 PWs) bands (ev): -23.6384 -23.6384 -23.6314 -23.6314 -23.6172 -23.6172 -23.6108 -23.6108 -6.5700 -6.5700 -6.5499 -6.5499 -6.5021 -6.5021 -6.4701 -6.4701 -5.5100 -5.5100 -5.5045 -5.5045 -5.4231 -5.4231 -5.4118 -5.4118 -5.3629 -5.3629 -5.3320 -5.3320 -5.3183 -5.3183 -5.2951 -5.2951 -3.4140 -3.4140 -3.4120 -3.4120 -3.3951 -3.3951 -3.3883 -3.3883 -3.3760 -3.3760 -3.3697 -3.3697 -3.3619 -3.3619 -3.3563 -3.3563 -2.6050 -2.6050 -2.5938 -2.5938 -2.5872 -2.5872 -2.5823 -2.5823 -2.5377 -2.5377 -2.5362 -2.5362 -2.5184 -2.5184 -2.5142 -2.5142 -2.4928 -2.4928 -2.4871 -2.4871 -2.4760 -2.4760 -2.4706 -2.4706 3.6902 3.6902 4.2853 4.2853 5.7498 5.7498 5.9473 5.9473 6.9809 6.9809 7.2903 7.2903 7.4513 7.4513 7.5637 7.5637 7.6558 7.6558 7.7458 7.7458 7.9156 7.9156 7.9459 7.9459 8.0766 8.0766 8.2277 8.2277 8.3627 8.3627 8.4560 8.4560 8.6856 8.6856 8.8053 8.8053 8.8664 8.8664 8.9165 8.9165 9.0552 9.0552 9.1534 9.1534 9.2245 9.2245 9.2541 9.2541 9.3894 9.3894 9.5389 9.5389 10.6997 10.6997 10.9624 10.9624 11.3659 11.3659 11.5786 11.5786 11.8567 11.8567 12.3843 12.3843 12.4849 12.4849 12.6355 12.6355 12.9932 12.9932 13.4433 13.4433 13.8811 13.8811 13.9898 13.9898 14.0064 14.0064 14.5709 14.5709 14.6691 14.6691 14.9660 14.9660 15.5139 15.5139 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 0.5879 0.5879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1984 0.1779 ( 8674 PWs) bands (ev): -23.6369 -23.6369 -23.6335 -23.6335 -23.6152 -23.6152 -23.6121 -23.6121 -6.5659 -6.5659 -6.5562 -6.5562 -6.4929 -6.4929 -6.4772 -6.4772 -5.5105 -5.5105 -5.5044 -5.5044 -5.4210 -5.4210 -5.4152 -5.4152 -5.3619 -5.3619 -5.3442 -5.3442 -5.3065 -5.3065 -5.2943 -5.2943 -3.4143 -3.4143 -3.4113 -3.4113 -3.3941 -3.3941 -3.3902 -3.3902 -3.3735 -3.3735 -3.3705 -3.3705 -3.3616 -3.3616 -3.3583 -3.3583 -2.6019 -2.6019 -2.5961 -2.5961 -2.5870 -2.5870 -2.5833 -2.5833 -2.5371 -2.5371 -2.5363 -2.5363 -2.5178 -2.5178 -2.5154 -2.5154 -2.4921 -2.4921 -2.4868 -2.4868 -2.4760 -2.4760 -2.4715 -2.4715 3.8713 3.8713 4.1959 4.1959 5.5721 5.5721 5.7502 5.7502 7.1226 7.1226 7.2509 7.2509 7.4915 7.4915 7.5512 7.5512 7.6821 7.6821 7.7574 7.7574 7.8428 7.8428 7.8849 7.8849 8.2274 8.2274 8.3190 8.3190 8.4294 8.4294 8.5182 8.5182 8.6769 8.6769 8.7831 8.7831 8.8719 8.8719 8.9302 8.9302 9.0457 9.0457 9.1073 9.1073 9.2265 9.2265 9.2967 9.2967 9.6255 9.6255 9.7852 9.7852 10.2597 10.2597 10.8542 10.8542 11.3227 11.3227 11.4830 11.4830 11.7487 11.7487 12.2425 12.2425 12.3619 12.3619 12.8688 12.8688 13.0219 13.0219 13.4305 13.4305 13.7972 13.7972 13.9782 13.9782 14.1876 14.1876 14.5696 14.5696 14.8216 14.8216 15.1825 15.1825 15.3810 15.3810 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 0.9715 0.9715 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 8654 PWs) bands (ev): -23.6358 -23.6358 -23.6234 -23.6234 -23.6225 -23.6225 -23.6107 -23.6107 -6.5746 -6.5746 -6.5402 -6.5402 -6.5333 -6.5333 -6.4860 -6.4860 -5.5268 -5.5268 -5.5087 -5.5087 -5.4557 -5.4557 -5.4204 -5.4204 -5.3946 -5.3946 -5.3681 -5.3681 -5.2911 -5.2911 -5.2795 -5.2795 -3.4108 -3.4108 -3.4043 -3.4043 -3.3966 -3.3966 -3.3922 -3.3922 -3.3771 -3.3771 -3.3666 -3.3666 -3.3534 -3.3534 -3.3511 -3.3511 -2.5957 -2.5957 -2.5814 -2.5814 -2.5784 -2.5784 -2.5681 -2.5681 -2.5445 -2.5445 -2.5396 -2.5396 -2.5329 -2.5329 -2.5266 -2.5266 -2.4851 -2.4851 -2.4838 -2.4838 -2.4789 -2.4789 -2.4734 -2.4734 4.0799 4.0799 5.0253 5.0253 5.6847 5.6847 5.7097 5.7097 7.2733 7.2733 7.3273 7.3273 7.6239 7.6239 7.6735 7.6735 7.7784 7.7784 7.8328 7.8328 7.9385 7.9385 8.0132 8.0132 8.1149 8.1149 8.2955 8.2955 8.4659 8.4659 8.5770 8.5770 8.6972 8.6972 8.8091 8.8091 8.8675 8.8675 8.9831 8.9831 8.9930 8.9930 9.0831 9.0831 9.1507 9.1507 9.2411 9.2411 9.5334 9.5334 9.5907 9.5907 10.0458 10.0458 10.2787 10.2787 10.7277 10.7277 10.9134 10.9134 11.2349 11.2349 11.4931 11.4931 11.8372 11.8372 12.0366 12.0366 12.6232 12.6232 12.8941 12.8941 13.7159 13.7159 14.1026 14.1026 14.1800 14.1800 14.6717 14.6717 14.8073 14.8073 15.6137 15.6138 15.6758 15.6758 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1779 ( 8676 PWs) bands (ev): -23.6340 -23.6340 -23.6293 -23.6293 -23.6168 -23.6168 -23.6123 -23.6123 -6.5700 -6.5700 -6.5569 -6.5569 -6.5139 -6.5139 -6.4943 -6.4943 -5.5218 -5.5218 -5.5077 -5.5077 -5.4586 -5.4586 -5.4421 -5.4421 -5.3835 -5.3835 -5.3611 -5.3611 -5.2902 -5.2902 -5.2792 -5.2792 -3.4101 -3.4101 -3.4041 -3.4041 -3.3961 -3.3961 -3.3931 -3.3931 -3.3708 -3.3708 -3.3647 -3.3647 -3.3576 -3.3576 -3.3546 -3.3546 -2.5913 -2.5913 -2.5823 -2.5823 -2.5779 -2.5779 -2.5719 -2.5719 -2.5430 -2.5430 -2.5403 -2.5403 -2.5313 -2.5313 -2.5283 -2.5283 -2.4874 -2.4874 -2.4824 -2.4824 -2.4780 -2.4780 -2.4736 -2.4736 4.2679 4.2679 4.7173 4.7173 5.7189 5.7189 5.7638 5.7638 7.2525 7.2525 7.2672 7.2672 7.6557 7.6557 7.6921 7.6921 7.7718 7.7718 7.8078 7.8078 7.8722 7.8722 7.9750 7.9750 8.1280 8.1280 8.2590 8.2590 8.5308 8.5308 8.5621 8.5621 8.7090 8.7090 8.7891 8.7891 8.8372 8.8372 8.8919 8.8919 9.0957 9.0957 9.1379 9.1379 9.2271 9.2271 9.3087 9.3087 9.5433 9.5433 9.9271 9.9271 10.0450 10.0450 10.1487 10.1487 10.6864 10.6864 10.8261 10.8261 11.1135 11.1135 11.3071 11.3071 12.1166 12.1166 12.4631 12.4631 12.5255 12.5255 12.8302 12.8302 13.6130 13.6130 13.8339 13.8339 14.1500 14.1500 14.6100 14.6100 14.6481 14.6481 15.3695 15.3695 15.8512 15.8529 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1984-0.0000 ( 8672 PWs) bands (ev): -23.6325 -23.6325 -23.6258 -23.6258 -23.6203 -23.6203 -23.6139 -23.6139 -6.5638 -6.5638 -6.5435 -6.5435 -6.5243 -6.5243 -6.4981 -6.4981 -5.5119 -5.5119 -5.4958 -5.4958 -5.4566 -5.4566 -5.4251 -5.4251 -5.3821 -5.3821 -5.3516 -5.3516 -5.3225 -5.3225 -5.3069 -5.3069 -3.4076 -3.4076 -3.4038 -3.4038 -3.3961 -3.3961 -3.3914 -3.3914 -3.3733 -3.3733 -3.3653 -3.3653 -3.3603 -3.3603 -3.3536 -3.3536 -2.5919 -2.5919 -2.5817 -2.5817 -2.5760 -2.5760 -2.5701 -2.5701 -2.5448 -2.5448 -2.5399 -2.5399 -2.5323 -2.5323 -2.5266 -2.5266 -2.4893 -2.4893 -2.4843 -2.4843 -2.4791 -2.4791 -2.4740 -2.4740 4.2829 4.2829 4.7362 4.7362 5.7510 5.7510 5.7999 5.7999 7.1861 7.1861 7.2719 7.2719 7.4690 7.4690 7.6288 7.6288 7.7432 7.7432 7.8265 7.8265 7.8798 7.8798 7.9634 7.9634 8.0404 8.0404 8.2448 8.2448 8.4475 8.4475 8.5790 8.5790 8.7089 8.7089 8.8306 8.8306 8.9127 8.9127 9.0083 9.0083 9.0755 9.0755 9.1418 9.1418 9.2226 9.2226 9.2717 9.2717 9.5659 9.5659 9.8479 9.8479 10.1164 10.1164 10.2565 10.2565 10.9186 10.9186 11.0529 11.0529 11.2095 11.2095 11.4465 11.4465 11.8372 11.8372 12.1620 12.1620 12.5871 12.5871 12.9025 12.9025 13.7274 13.7274 13.8648 13.8648 13.9354 13.9354 14.4417 14.4417 15.1167 15.1167 15.4502 15.4502 15.5438 15.5438 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1984 0.1779 ( 8653 PWs) bands (ev): -23.6313 -23.6313 -23.6283 -23.6283 -23.6179 -23.6179 -23.6150 -23.6150 -6.5606 -6.5606 -6.5516 -6.5516 -6.5152 -6.5152 -6.5033 -6.5033 -5.5113 -5.5113 -5.5025 -5.5025 -5.4472 -5.4472 -5.4319 -5.4319 -5.3791 -5.3791 -5.3569 -5.3569 -5.3172 -5.3172 -5.3055 -5.3055 -3.4077 -3.4077 -3.4036 -3.4036 -3.3951 -3.3951 -3.3922 -3.3922 -3.3690 -3.3690 -3.3648 -3.3648 -3.3617 -3.3617 -3.3566 -3.3566 -2.5890 -2.5890 -2.5833 -2.5833 -2.5750 -2.5750 -2.5719 -2.5719 -2.5430 -2.5430 -2.5407 -2.5407 -2.5315 -2.5315 -2.5288 -2.5288 -2.4867 -2.4867 -2.4831 -2.4831 -2.4801 -2.4801 -2.4760 -2.4760 4.4161 4.4161 4.6566 4.6566 5.6654 5.6654 5.7422 5.7422 7.1596 7.1596 7.1881 7.1881 7.5245 7.5245 7.6005 7.6005 7.7970 7.7970 7.8539 7.8539 7.8985 7.8985 7.9628 7.9628 8.1549 8.1549 8.2791 8.2791 8.4405 8.4405 8.5122 8.5122 8.7483 8.7483 8.8406 8.8406 8.9343 8.9343 8.9980 8.9980 9.0926 9.0926 9.1853 9.1853 9.2310 9.2310 9.2801 9.2801 9.5193 9.5193 9.7258 9.7258 9.8632 9.8632 10.1413 10.1413 10.8395 10.8395 11.2883 11.2883 11.3988 11.3988 11.6411 11.6411 11.9290 11.9290 12.4211 12.4211 12.6869 12.6869 13.0103 13.0103 13.6568 13.6568 13.7849 13.7849 13.9040 13.9040 14.0264 14.0264 15.1393 15.1393 15.3428 15.3428 15.5363 15.5363 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 0.9977 0.9977 0.1131 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 8630 PWs) bands (ev): -23.6288 -23.6288 -23.6288 -23.6288 -23.6160 -23.6160 -23.6160 -23.6160 -6.5607 -6.5607 -6.5607 -6.5607 -6.5165 -6.5165 -6.5165 -6.5165 -5.5194 -5.5194 -5.5194 -5.5194 -5.4455 -5.4455 -5.4455 -5.4455 -5.3930 -5.3930 -5.3930 -5.3930 -5.2870 -5.2870 -5.2870 -5.2870 -3.4027 -3.4027 -3.4027 -3.4027 -3.3968 -3.3968 -3.3968 -3.3968 -3.3736 -3.3736 -3.3736 -3.3736 -3.3480 -3.3480 -3.3480 -3.3480 -2.5762 -2.5762 -2.5762 -2.5762 -2.5695 -2.5695 -2.5695 -2.5695 -2.5490 -2.5490 -2.5490 -2.5490 -2.5383 -2.5383 -2.5383 -2.5383 -2.4841 -2.4841 -2.4841 -2.4841 -2.4739 -2.4739 -2.4739 -2.4739 4.9755 4.9755 4.9755 4.9755 5.5073 5.5073 5.5073 5.5073 7.1368 7.1368 7.1368 7.1368 7.7093 7.7093 7.7093 7.7093 7.7964 7.7964 7.7964 7.7964 7.9951 7.9951 7.9951 7.9951 8.3139 8.3139 8.3139 8.3139 8.6237 8.6237 8.6237 8.6237 8.7205 8.7205 8.7205 8.7205 8.9895 8.9895 8.9895 8.9895 9.1758 9.1758 9.1758 9.1758 9.3176 9.3176 9.3176 9.3176 9.5498 9.5498 9.5498 9.5498 9.8509 9.8509 9.8509 9.8509 10.4295 10.4295 10.4295 10.4295 11.1287 11.1287 11.1287 11.1287 12.0664 12.0664 12.0664 12.0664 12.3094 12.3094 12.3094 12.3094 13.7614 13.7614 13.7614 13.7614 14.4992 14.4992 14.4992 14.4992 15.3116 15.3116 15.3118 15.3118 15.5695 15.5695 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 =-0.5000 0.0000 0.1779 ( 8686 PWs) bands (ev): -23.6288 -23.6288 -23.6288 -23.6288 -23.6160 -23.6160 -23.6160 -23.6160 -6.5601 -6.5601 -6.5600 -6.5600 -6.5180 -6.5180 -6.5177 -6.5177 -5.5152 -5.5152 -5.5097 -5.5097 -5.4642 -5.4642 -5.4592 -5.4592 -5.3849 -5.3849 -5.3836 -5.3836 -5.2871 -5.2871 -5.2852 -5.2852 -3.4028 -3.4028 -3.4011 -3.4011 -3.3987 -3.3987 -3.3975 -3.3975 -3.3682 -3.3682 -3.3652 -3.3652 -3.3542 -3.3542 -3.3526 -3.3526 -2.5757 -2.5757 -2.5738 -2.5738 -2.5698 -2.5698 -2.5688 -2.5688 -2.5519 -2.5519 -2.5477 -2.5477 -2.5382 -2.5382 -2.5382 -2.5382 -2.4838 -2.4838 -2.4818 -2.4818 -2.4761 -2.4761 -2.4748 -2.4748 5.0336 5.0336 5.0341 5.0341 5.4515 5.4515 5.4556 5.4556 7.0047 7.0047 7.0098 7.0098 7.6563 7.6563 7.6847 7.6847 7.8481 7.8481 7.8803 7.8803 8.0178 8.0178 8.0803 8.0803 8.2574 8.2574 8.2614 8.2614 8.6521 8.6521 8.6619 8.6619 8.7802 8.7802 8.8432 8.8432 8.9060 8.9060 8.9438 8.9438 9.1969 9.1969 9.2465 9.2465 9.2988 9.2988 9.2997 9.2997 9.4271 9.4271 9.4339 9.4339 9.9766 9.9766 10.0090 10.0090 10.4691 10.4691 10.5805 10.5805 11.0404 11.0404 11.1716 11.1716 12.0616 12.0616 12.0623 12.0623 12.4130 12.4130 12.5197 12.5197 13.5451 13.5451 13.5648 13.5648 14.3660 14.3660 14.4358 14.4358 15.0518 15.0518 15.0912 15.0913 15.9038 15.9762 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 =-0.5000 0.1984 0.0000 ( 8678 PWs) bands (ev): -23.6256 -23.6256 -23.6256 -23.6256 -23.6192 -23.6192 -23.6192 -23.6192 -6.5486 -6.5486 -6.5486 -6.5486 -6.5263 -6.5263 -6.5263 -6.5263 -5.4989 -5.4989 -5.4989 -5.4989 -5.4617 -5.4617 -5.4617 -5.4617 -5.3706 -5.3706 -5.3706 -5.3706 -5.3175 -5.3175 -5.3175 -5.3175 -3.4001 -3.4001 -3.4001 -3.4001 -3.3970 -3.3970 -3.3970 -3.3970 -3.3684 -3.3684 -3.3684 -3.3684 -3.3549 -3.3549 -3.3549 -3.3549 -2.5746 -2.5746 -2.5746 -2.5746 -2.5679 -2.5679 -2.5679 -2.5679 -2.5478 -2.5478 -2.5478 -2.5478 -2.5398 -2.5398 -2.5398 -2.5398 -2.4849 -2.4849 -2.4849 -2.4849 -2.4769 -2.4769 -2.4769 -2.4769 5.0887 5.0887 5.0887 5.0887 5.3479 5.3479 5.3479 5.3479 7.2955 7.2955 7.2955 7.2955 7.5386 7.5386 7.5386 7.5386 7.8356 7.8356 7.8356 7.8356 7.9477 7.9477 7.9477 7.9477 8.3240 8.3240 8.3240 8.3240 8.4920 8.4920 8.4920 8.4920 8.8165 8.8165 8.8165 8.8165 8.9203 8.9203 8.9203 8.9203 9.2455 9.2455 9.2455 9.2455 9.3102 9.3102 9.3102 9.3102 9.7224 9.7224 9.7224 9.7224 9.8512 9.8512 9.8512 9.8512 10.4734 10.4734 10.4734 10.4734 11.0486 11.0486 11.0486 11.0486 12.1400 12.1400 12.1400 12.1400 12.3627 12.3627 12.3627 12.3627 13.7133 13.7133 13.7133 13.7133 14.0695 14.0695 14.0695 14.0695 15.6877 15.6877 15.6878 15.6878 15.8205 15.8205 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 =-0.5000 0.1984 0.1779 ( 8658 PWs) bands (ev): -23.6256 -23.6256 -23.6256 -23.6256 -23.6192 -23.6192 -23.6192 -23.6192 -6.5492 -6.5492 -6.5487 -6.5487 -6.5270 -6.5270 -6.5262 -6.5262 -5.5036 -5.5036 -5.5008 -5.5008 -5.4592 -5.4592 -5.4580 -5.4580 -5.3736 -5.3736 -5.3708 -5.3708 -5.3159 -5.3159 -5.3146 -5.3146 -3.4005 -3.4005 -3.4002 -3.4002 -3.3965 -3.3965 -3.3956 -3.3956 -3.3658 -3.3658 -3.3650 -3.3650 -3.3583 -3.3583 -3.3572 -3.3572 -2.5729 -2.5729 -2.5728 -2.5728 -2.5686 -2.5686 -2.5684 -2.5684 -2.5481 -2.5481 -2.5480 -2.5480 -2.5405 -2.5405 -2.5398 -2.5398 -2.4841 -2.4841 -2.4828 -2.4828 -2.4789 -2.4789 -2.4774 -2.4774 5.1190 5.1190 5.1195 5.1195 5.3241 5.3241 5.3249 5.3249 7.2225 7.2225 7.2289 7.2289 7.5457 7.5457 7.5822 7.5822 7.8302 7.8302 7.8856 7.8856 8.0189 8.0189 8.0482 8.0482 8.2463 8.2463 8.2491 8.2491 8.4137 8.4137 8.4298 8.4298 8.8444 8.8444 8.8477 8.8477 8.9471 8.9471 9.0024 9.0024 9.1905 9.1905 9.2193 9.2193 9.2769 9.2769 9.3018 9.3018 9.4582 9.4582 9.5086 9.5086 9.7577 9.7577 9.7619 9.7619 10.8256 10.8256 10.8766 10.8766 11.1972 11.1972 11.2472 11.2472 12.2396 12.2396 12.2846 12.2846 12.5411 12.5411 12.5693 12.5693 13.6173 13.6173 13.6421 13.6421 13.9351 13.9351 13.9765 13.9765 15.1488 15.1488 15.1993 15.1993 15.5069 15.5070 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.3708 ev ! total energy = -1102.84380548 Ry Harris-Foulkes estimate = -1102.84380548 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.03584409 Ry hartree contribution = 197.90715689 Ry xc contribution = -353.58352196 Ry ewald contribution = -758.13133246 Ry smearing contrib. (-TS) = -0.00026387 Ry convergence has been achieved in 10 iterations Writing output data file SrInPt.save init_run : 4.72s CPU 4.94s WALL ( 1 calls) electrons : 170.32s CPU 174.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 4.15s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 150.36s CPU 151.69s WALL ( 11 calls) sum_band : 17.43s CPU 18.69s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 2.45s CPU 3.71s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 368 calls) cegterg : 146.67s CPU 147.95s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.64s WALL ( 176 calls) addusdens : 1.35s CPU 2.41s WALL ( 11 calls) Called by *egterg: h_psi : 73.03s CPU 74.07s WALL ( 920 calls) s_psi : 10.12s CPU 10.12s WALL ( 920 calls) g_psi : 0.07s CPU 0.08s WALL ( 728 calls) cdiaghg : 52.48s CPU 52.69s WALL ( 888 calls) cegterg:over : 6.66s CPU 6.64s WALL ( 728 calls) cegterg:upda : 3.70s CPU 3.70s WALL ( 728 calls) cegterg:last : 1.34s CPU 1.35s WALL ( 176 calls) cdiaghg:chol : 2.28s CPU 2.27s WALL ( 888 calls) cdiaghg:inve : 1.78s CPU 1.81s WALL ( 888 calls) cdiaghg:para : 4.17s CPU 4.32s WALL ( 1776 calls) Called by h_psi: h_psi:vloc : 57.47s CPU 58.52s WALL ( 920 calls) h_psi:vnl : 15.41s CPU 15.41s WALL ( 920 calls) add_vuspsi : 7.92s CPU 7.91s WALL ( 920 calls) General routines calbec : 10.02s CPU 9.99s WALL ( 1096 calls) fft : 0.44s CPU 0.45s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 64.48s CPU 65.53s WALL ( 378332 calls) interpolate : 0.11s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 50.81s CPU 51.68s WALL ( 378755 calls) PWSCF : 3m 4.05s CPU 3m13.53s WALL This run was terminated on: 5:36:45 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=