Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:47: 7 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 73 31 8 5633 1591 224 Max 74 32 9 5640 1624 233 Sum 5267 2281 625 405817 115657 16495 bravais-lattice index = 14 lattice parameter (alat) = 8.8023 a.u. unit-cell volume = 1889.1410 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.802344 celldm(2)= 1.568484 celldm(3)= 1.765994 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 1.568484 0.000000 ) a(3) = ( 0.000000 0.000000 1.765994 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.637558 -0.000000 ) b(3) = ( 0.000000 0.000000 0.566253 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Ca 10.00 40.07800 Ca( 1.00) Pd 18.00 106.42000 Pd( 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 ) ( 0.7842422 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8829970 ) 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 ) ( 0.7842422 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8829970 ) 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 ) ( 0.7842422 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8829970 ) 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 ) ( 0.7842422 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8829970 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1887511), wk = 0.0444444 k( 3) = ( 0.0000000 0.2125194 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2125194 0.1887511), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1887511), wk = 0.0888889 k( 7) = ( 0.2000000 0.2125194 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2125194 0.1887511), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1887511), wk = 0.0888889 k( 11) = ( 0.4000000 0.2125194 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2125194 0.1887511), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 405817 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 115657 G-vectors FFT dimensions: ( 45, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 410, 202) NL pseudopotentials 1.28 Mb ( 205, 408) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5635) G-vector shells 0.02 Mb ( 2854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 410, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 167.97493, renormalised to 168.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 72.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 37.1 secs total energy = -1877.42593139 Ry Harris-Foulkes estimate = -1879.27202089 Ry estimated scf accuracy < 2.17881731 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 6.1 total cpu time spent up to now is 65.4 secs total energy = -1873.49334471 Ry Harris-Foulkes estimate = -1882.11698890 Ry estimated scf accuracy < 36.99269868 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.5 total cpu time spent up to now is 90.1 secs total energy = -1878.82338236 Ry Harris-Foulkes estimate = -1878.95682503 Ry estimated scf accuracy < 0.57946763 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 1.7 total cpu time spent up to now is 103.6 secs total energy = -1878.80969617 Ry Harris-Foulkes estimate = -1878.85395548 Ry estimated scf accuracy < 0.25463323 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 4.7 total cpu time spent up to now is 121.1 secs total energy = -1878.79407736 Ry Harris-Foulkes estimate = -1878.82301680 Ry estimated scf accuracy < 0.09158527 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 4.0 total cpu time spent up to now is 138.1 secs total energy = -1878.80652642 Ry Harris-Foulkes estimate = -1878.80685376 Ry estimated scf accuracy < 0.00094524 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-07, avg # of iterations = 7.7 total cpu time spent up to now is 173.0 secs total energy = -1878.80765743 Ry Harris-Foulkes estimate = -1878.80771100 Ry estimated scf accuracy < 0.00011517 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-08, avg # of iterations = 2.2 total cpu time spent up to now is 187.6 secs total energy = -1878.80766661 Ry Harris-Foulkes estimate = -1878.80767124 Ry estimated scf accuracy < 0.00001042 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 4.6 total cpu time spent up to now is 208.2 secs total energy = -1878.80767268 Ry Harris-Foulkes estimate = -1878.80767305 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-10, avg # of iterations = 4.1 total cpu time spent up to now is 228.0 secs total energy = -1878.80767286 Ry Harris-Foulkes estimate = -1878.80767287 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.9 total cpu time spent up to now is 248.9 secs total energy = -1878.80767287 Ry Harris-Foulkes estimate = -1878.80767287 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-12, avg # of iterations = 2.7 total cpu time spent up to now is 263.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14419 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7826 -40.7826 -40.7822 -40.7822 -40.7821 -40.7821 -36.3288 -36.3288 -36.3286 -36.3286 -36.3272 -36.3272 -36.3271 -36.3271 -36.3116 -36.3116 -36.3115 -36.3115 -36.3113 -36.3113 -36.3110 -36.3110 -28.8113 -28.8113 -28.8056 -28.8056 -28.8037 -28.8037 -28.7984 -28.7984 -10.1138 -10.1138 -10.0960 -10.0960 -10.0910 -10.0910 -10.0631 -10.0631 -9.7568 -9.7568 -9.7418 -9.7418 -9.7392 -9.7392 -9.7185 -9.7185 -9.6967 -9.6967 -9.6865 -9.6865 -9.6752 -9.6752 -9.6712 -9.6712 -5.5622 -5.5622 -5.5564 -5.5564 -5.5360 -5.5360 -5.5326 -5.5326 -5.5242 -5.5242 -5.5204 -5.5204 -5.5204 -5.5204 -5.5093 -5.5093 -3.0459 -3.0459 -3.0433 -3.0433 -3.0407 -3.0407 -3.0291 -3.0291 -3.0049 -3.0049 -2.9956 -2.9956 -2.9817 -2.9817 -2.9736 -2.9736 -2.9722 -2.9722 -2.9663 -2.9663 -2.9482 -2.9482 -2.9411 -2.9411 2.3662 2.3662 3.2227 3.2227 3.9364 3.9364 3.9956 3.9956 8.0580 8.0580 8.3961 8.3961 8.4875 8.4875 8.5298 8.5298 8.6634 8.6634 8.8752 8.8752 8.8990 8.8990 8.9972 8.9972 9.2119 9.2119 9.2328 9.2328 9.2735 9.2735 9.3833 9.3833 9.4266 9.4266 9.6033 9.6033 9.6909 9.6909 9.7298 9.7298 9.7798 9.7798 9.7891 9.7891 9.8633 9.8633 10.0418 10.0418 10.1927 10.1927 10.3523 10.3523 10.6443 10.6443 11.3697 11.3697 11.6332 11.6332 11.7545 11.7545 12.5241 12.5241 12.6048 12.6048 13.1420 13.1420 13.7919 13.7919 13.9129 13.9129 14.1436 14.1436 14.1797 14.1797 14.7985 14.7985 14.8871 14.8871 15.1079 15.1079 15.1694 15.1694 15.3019 15.3019 15.3508 15.3508 15.4979 15.4979 15.6314 15.6314 15.7036 15.7036 15.7547 15.7547 16.0405 16.0405 16.3202 16.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1888 ( 14468 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7826 -40.7826 -40.7821 -40.7821 -40.7821 -40.7821 -36.3287 -36.3287 -36.3286 -36.3286 -36.3272 -36.3272 -36.3272 -36.3272 -36.3116 -36.3116 -36.3115 -36.3115 -36.3112 -36.3112 -36.3111 -36.3111 -28.8104 -28.8104 -28.8080 -28.8080 -28.8014 -28.8014 -28.7993 -28.7993 -10.1115 -10.1115 -10.1047 -10.1047 -10.0797 -10.0797 -10.0679 -10.0679 -9.7545 -9.7545 -9.7485 -9.7485 -9.7314 -9.7314 -9.7226 -9.7226 -9.6941 -9.6941 -9.6891 -9.6891 -9.6740 -9.6740 -9.6721 -9.6721 -5.5612 -5.5612 -5.5583 -5.5583 -5.5355 -5.5355 -5.5338 -5.5338 -5.5231 -5.5231 -5.5218 -5.5218 -5.5169 -5.5169 -5.5119 -5.5119 -3.0465 -3.0465 -3.0447 -3.0447 -3.0368 -3.0368 -3.0313 -3.0313 -3.0038 -3.0038 -2.9993 -2.9993 -2.9800 -2.9800 -2.9763 -2.9763 -2.9688 -2.9688 -2.9648 -2.9648 -2.9479 -2.9479 -2.9436 -2.9436 2.5398 2.5398 2.9526 2.9526 3.9761 3.9761 4.0202 4.0202 8.1381 8.1381 8.3449 8.3449 8.4823 8.4823 8.5359 8.5359 8.7211 8.7211 8.9344 8.9344 8.9576 8.9576 8.9969 8.9969 9.0386 9.0386 9.1738 9.1738 9.2129 9.2129 9.2791 9.2791 9.5467 9.5467 9.6260 9.6260 9.6565 9.6565 9.7024 9.7024 9.7499 9.7499 9.8144 9.8144 9.9607 9.9607 10.0531 10.0531 10.1275 10.1275 10.4853 10.4853 10.7716 10.7716 11.4402 11.4402 11.9006 11.9006 12.0299 12.0299 12.4796 12.4796 12.5958 12.5958 12.9597 12.9597 13.0506 13.0506 13.6558 13.6558 13.9553 13.9553 14.1207 14.1207 14.1919 14.1919 14.9474 14.9474 15.1286 15.1286 15.1820 15.1820 15.2444 15.2444 15.3065 15.3065 15.5189 15.5189 15.7244 15.7244 15.8403 15.8403 16.0981 16.0981 16.2706 16.2706 16.4348 16.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2125-0.0000 ( 14434 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7826 -40.7826 -40.7821 -40.7821 -40.7821 -40.7821 -36.3287 -36.3287 -36.3286 -36.3286 -36.3272 -36.3272 -36.3272 -36.3272 -36.3116 -36.3116 -36.3115 -36.3115 -36.3112 -36.3112 -36.3111 -36.3111 -28.8094 -28.8094 -28.8056 -28.8056 -28.8038 -28.8038 -28.8002 -28.8002 -10.1072 -10.1072 -10.0963 -10.0963 -10.0864 -10.0864 -10.0704 -10.0704 -9.7472 -9.7472 -9.7414 -9.7414 -9.7252 -9.7252 -9.7179 -9.7179 -9.6982 -9.6982 -9.6938 -9.6938 -9.6855 -9.6855 -9.6810 -9.6810 -5.5613 -5.5613 -5.5584 -5.5584 -5.5343 -5.5343 -5.5328 -5.5328 -5.5240 -5.5240 -5.5230 -5.5230 -5.5161 -5.5161 -5.5115 -5.5115 -3.0449 -3.0449 -3.0437 -3.0437 -3.0378 -3.0378 -3.0323 -3.0323 -3.0033 -3.0033 -2.9987 -2.9987 -2.9807 -2.9807 -2.9776 -2.9776 -2.9666 -2.9666 -2.9643 -2.9643 -2.9476 -2.9476 -2.9434 -2.9434 2.5750 2.5750 3.0154 3.0154 3.9319 3.9319 3.9808 3.9808 7.9248 7.9248 8.1534 8.1534 8.4786 8.4786 8.5959 8.5959 8.7017 8.7017 8.7724 8.7724 8.8512 8.8512 8.9277 8.9277 9.0128 9.0128 9.0703 9.0703 9.2411 9.2411 9.2589 9.2589 9.5792 9.5792 9.6310 9.6310 9.7301 9.7301 9.7665 9.7665 9.7846 9.7846 9.8121 9.8121 9.9095 9.9095 10.0265 10.0265 10.2260 10.2260 10.3316 10.3316 11.1554 11.1554 11.6660 11.6660 11.9735 11.9735 12.1765 12.1765 12.6943 12.6943 13.2115 13.2115 13.3498 13.3498 13.6145 13.6145 13.9364 13.9364 13.9579 13.9579 14.1196 14.1196 14.1717 14.1717 14.5497 14.5497 14.6366 14.6366 14.8640 14.8640 15.0856 15.0856 15.1753 15.1753 15.4034 15.4034 15.9093 15.9093 16.0837 16.0837 16.1886 16.1886 16.2406 16.2406 16.4685 16.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.2125 0.1888 ( 14458 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7826 -40.7826 -40.7821 -40.7821 -40.7821 -40.7821 -36.3287 -36.3287 -36.3286 -36.3286 -36.3272 -36.3272 -36.3272 -36.3272 -36.3116 -36.3116 -36.3115 -36.3115 -36.3112 -36.3112 -36.3111 -36.3111 -28.8088 -28.8088 -28.8071 -28.8071 -28.8024 -28.8024 -28.8008 -28.8008 -10.1053 -10.1053 -10.1004 -10.1004 -10.0809 -10.0809 -10.0735 -10.0735 -9.7457 -9.7457 -9.7428 -9.7428 -9.7230 -9.7230 -9.7192 -9.7192 -9.6985 -9.6985 -9.6965 -9.6965 -9.6834 -9.6834 -9.6815 -9.6815 -5.5605 -5.5605 -5.5591 -5.5591 -5.5345 -5.5345 -5.5336 -5.5336 -5.5235 -5.5235 -5.5228 -5.5228 -5.5150 -5.5150 -5.5126 -5.5126 -3.0447 -3.0447 -3.0440 -3.0440 -3.0363 -3.0363 -3.0334 -3.0334 -3.0028 -3.0028 -3.0005 -3.0005 -2.9793 -2.9793 -2.9776 -2.9776 -2.9665 -2.9665 -2.9651 -2.9651 -2.9469 -2.9469 -2.9446 -2.9446 2.7026 2.7026 2.9366 2.9366 3.8680 3.8680 3.9364 3.9364 8.0375 8.0375 8.1520 8.1520 8.4085 8.4085 8.4748 8.4748 8.7377 8.7377 8.8372 8.8372 8.9340 8.9340 8.9789 8.9789 9.0229 9.0229 9.0815 9.0815 9.1132 9.1132 9.1502 9.1502 9.6102 9.6102 9.6426 9.6426 9.7029 9.7029 9.7366 9.7366 9.7913 9.7913 9.8332 9.8332 9.8772 9.8772 9.9742 9.9742 10.5200 10.5200 10.9519 10.9519 11.2783 11.2783 11.4610 11.4610 11.9496 11.9496 12.1725 12.1725 12.2431 12.2431 12.3303 12.3303 13.2869 13.2869 13.7329 13.7329 13.7997 13.7997 14.0558 14.0558 14.0763 14.0763 14.3239 14.3239 14.5208 14.5208 14.6826 14.6826 15.0289 15.0289 15.1140 15.1140 15.4031 15.4031 15.5338 15.5338 15.8340 15.8340 15.9203 15.9203 16.2126 16.2126 16.2645 16.2645 16.3578 16.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9883 0.9883 0.1216 0.1216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 14441 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7825 -40.7825 -40.7822 -40.7822 -40.7821 -40.7821 -36.3287 -36.3287 -36.3285 -36.3285 -36.3274 -36.3274 -36.3273 -36.3273 -36.3115 -36.3115 -36.3115 -36.3115 -36.3113 -36.3113 -36.3110 -36.3110 -28.8106 -28.8106 -28.8060 -28.8060 -28.8031 -28.8031 -28.7988 -28.7988 -10.1129 -10.1129 -10.0984 -10.0984 -10.0897 -10.0897 -10.0674 -10.0674 -9.7559 -9.7559 -9.7493 -9.7493 -9.7308 -9.7308 -9.7202 -9.7202 -9.7005 -9.7005 -9.6946 -9.6946 -9.6742 -9.6742 -9.6716 -9.6716 -5.5597 -5.5597 -5.5548 -5.5548 -5.5378 -5.5378 -5.5370 -5.5370 -5.5216 -5.5216 -5.5209 -5.5209 -5.5189 -5.5189 -5.5115 -5.5115 -3.0453 -3.0453 -3.0415 -3.0415 -3.0364 -3.0364 -3.0261 -3.0261 -3.0065 -3.0065 -3.0004 -3.0004 -2.9833 -2.9833 -2.9776 -2.9776 -2.9666 -2.9666 -2.9632 -2.9632 -2.9510 -2.9510 -2.9461 -2.9461 2.5966 2.5966 3.3632 3.3632 3.9572 3.9572 3.9793 3.9793 8.2762 8.2762 8.3358 8.3358 8.5166 8.5166 8.6245 8.6245 8.6662 8.6662 8.7656 8.7656 8.9458 8.9458 9.0410 9.0410 9.1526 9.1526 9.2351 9.2351 9.3455 9.3455 9.3919 9.3919 9.4897 9.4897 9.6221 9.6221 9.6620 9.6620 9.7577 9.7577 9.7995 9.7995 9.8658 9.8658 9.9390 9.9390 10.0987 10.0987 10.2733 10.2733 10.3137 10.3137 10.5335 10.5335 10.6801 10.6801 11.2734 11.2734 11.5840 11.5840 11.9620 11.9620 12.2504 12.2504 12.4082 12.4082 12.9861 12.9861 13.6962 13.6962 14.0674 14.0674 14.3384 14.3384 14.3548 14.3548 14.8795 14.8795 15.1087 15.1087 15.1710 15.1710 15.3354 15.3354 15.4928 15.4928 15.6429 15.6429 15.8426 15.8426 15.9507 15.9507 16.1068 16.1068 16.3368 16.3368 16.4181 16.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9801 0.9801 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1888 ( 14441 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7825 -40.7825 -40.7822 -40.7822 -40.7822 -40.7822 -36.3286 -36.3286 -36.3285 -36.3285 -36.3274 -36.3274 -36.3273 -36.3273 -36.3115 -36.3115 -36.3115 -36.3115 -36.3113 -36.3113 -36.3111 -36.3111 -28.8098 -28.8098 -28.8077 -28.8077 -28.8014 -28.8014 -28.7996 -28.7996 -10.1108 -10.1108 -10.1048 -10.1048 -10.0814 -10.0814 -10.0715 -10.0715 -9.7541 -9.7541 -9.7506 -9.7506 -9.7293 -9.7293 -9.7237 -9.7237 -9.6987 -9.6987 -9.6947 -9.6947 -9.6741 -9.6741 -9.6720 -9.6720 -5.5597 -5.5597 -5.5549 -5.5549 -5.5383 -5.5383 -5.5366 -5.5366 -5.5223 -5.5223 -5.5206 -5.5206 -5.5166 -5.5166 -5.5131 -5.5131 -3.0472 -3.0472 -3.0396 -3.0396 -3.0336 -3.0336 -3.0284 -3.0284 -3.0057 -3.0057 -3.0025 -3.0025 -2.9823 -2.9823 -2.9791 -2.9791 -2.9657 -2.9657 -2.9614 -2.9614 -2.9512 -2.9512 -2.9472 -2.9472 2.7545 2.7545 3.1246 3.1246 3.9842 3.9842 4.0072 4.0072 8.3282 8.3282 8.3546 8.3546 8.4732 8.4732 8.5425 8.5425 8.7432 8.7432 8.8780 8.8780 8.9176 8.9176 9.0155 9.0155 9.0625 9.0625 9.1601 9.1601 9.3119 9.3119 9.3687 9.3687 9.4700 9.4700 9.6293 9.6293 9.6616 9.6616 9.7298 9.7298 9.7649 9.7649 9.8391 9.8391 9.9927 9.9927 10.1292 10.1292 10.1920 10.1920 10.5387 10.5387 10.6853 10.6853 11.1499 11.1499 11.1946 11.1946 11.3187 11.3187 12.0728 12.0728 12.2718 12.2718 12.4707 12.4707 12.8756 12.8756 13.2827 13.2827 13.7026 13.7026 14.1337 14.1337 14.4955 14.4955 14.9316 14.9316 15.0379 15.0379 15.2133 15.2133 15.4920 15.4920 15.6171 15.6171 15.7647 15.7647 15.9138 15.9138 15.9811 15.9811 16.1215 16.1215 16.3584 16.3584 16.4128 16.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9109 0.9109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2125-0.0000 ( 14432 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7825 -40.7825 -40.7822 -40.7822 -40.7821 -40.7821 -36.3286 -36.3286 -36.3285 -36.3285 -36.3274 -36.3274 -36.3274 -36.3274 -36.3115 -36.3115 -36.3115 -36.3115 -36.3112 -36.3112 -36.3111 -36.3111 -28.8087 -28.8087 -28.8050 -28.8050 -28.8042 -28.8042 -28.8006 -28.8006 -10.1062 -10.1062 -10.0952 -10.0952 -10.0892 -10.0892 -10.0742 -10.0742 -9.7459 -9.7459 -9.7427 -9.7427 -9.7246 -9.7246 -9.7201 -9.7201 -9.7023 -9.7023 -9.6959 -9.6959 -9.6873 -9.6873 -9.6824 -9.6824 -5.5585 -5.5585 -5.5561 -5.5561 -5.5384 -5.5384 -5.5345 -5.5345 -5.5227 -5.5227 -5.5216 -5.5216 -5.5171 -5.5171 -5.5125 -5.5125 -3.0435 -3.0435 -3.0416 -3.0416 -3.0338 -3.0338 -3.0284 -3.0284 -3.0047 -3.0047 -3.0016 -3.0016 -2.9833 -2.9833 -2.9793 -2.9793 -2.9644 -2.9644 -2.9617 -2.9617 -2.9526 -2.9526 -2.9471 -2.9471 2.7859 2.7859 3.1789 3.1789 3.9549 3.9549 3.9787 3.9787 8.1054 8.1054 8.2358 8.2358 8.3630 8.3630 8.5420 8.5420 8.6758 8.6758 8.8028 8.8028 8.9212 8.9212 8.9500 8.9500 9.0620 9.0620 9.1188 9.1188 9.2379 9.2379 9.3571 9.3571 9.5559 9.5559 9.6478 9.6478 9.6963 9.6963 9.7521 9.7521 9.8190 9.8190 9.8674 9.8674 9.9332 9.9332 10.0602 10.0602 10.1713 10.1713 10.2692 10.2692 10.8201 10.8201 11.2224 11.2224 11.5248 11.5248 12.0427 12.0427 12.1572 12.1572 12.6713 12.6713 12.6859 12.6859 12.9488 12.9488 13.4612 13.4612 13.9026 13.9026 14.1969 14.1969 14.3387 14.3387 14.5877 14.5877 14.7450 14.7450 14.9869 14.9869 15.1588 15.1588 15.7013 15.7013 15.7554 15.7554 15.8152 15.8152 16.0357 16.0357 16.3004 16.3004 16.4170 16.4170 16.5882 16.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2125 0.1888 ( 14467 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7826 -40.7826 -40.7825 -40.7825 -40.7822 -40.7822 -40.7822 -40.7822 -36.3286 -36.3286 -36.3285 -36.3285 -36.3274 -36.3274 -36.3274 -36.3274 -36.3115 -36.3115 -36.3115 -36.3115 -36.3112 -36.3112 -36.3112 -36.3112 -28.8081 -28.8081 -28.8066 -28.8066 -28.8026 -28.8026 -28.8012 -28.8012 -10.1045 -10.1045 -10.0998 -10.0998 -10.0836 -10.0836 -10.0770 -10.0770 -9.7452 -9.7452 -9.7435 -9.7435 -9.7236 -9.7236 -9.7205 -9.7205 -9.7024 -9.7024 -9.6981 -9.6981 -9.6854 -9.6854 -9.6827 -9.6827 -5.5584 -5.5584 -5.5561 -5.5561 -5.5380 -5.5380 -5.5359 -5.5359 -5.5226 -5.5226 -5.5213 -5.5213 -5.5161 -5.5161 -5.5137 -5.5137 -3.0445 -3.0445 -3.0407 -3.0407 -3.0323 -3.0323 -3.0295 -3.0295 -3.0047 -3.0047 -3.0030 -3.0030 -2.9822 -2.9822 -2.9802 -2.9802 -2.9639 -2.9639 -2.9622 -2.9622 -2.9513 -2.9513 -2.9484 -2.9484 2.8997 2.8997 3.1072 3.1072 3.9030 3.9030 3.9525 3.9525 8.1039 8.1039 8.1627 8.1627 8.3693 8.3693 8.4608 8.4608 8.7958 8.7958 8.8253 8.8253 8.9750 8.9750 9.0084 9.0084 9.0363 9.0363 9.0898 9.0898 9.1514 9.1514 9.2409 9.2409 9.5948 9.5948 9.6439 9.6439 9.6913 9.6913 9.7554 9.7554 9.8167 9.8167 9.8448 9.8448 9.9179 9.9179 10.0128 10.0128 10.3838 10.3838 10.7414 10.7414 11.0287 11.0287 11.1452 11.1452 11.6439 11.6439 11.7621 11.7621 11.9032 11.9032 12.2797 12.2797 12.5294 12.5294 13.0614 13.0614 13.5614 13.5614 14.0371 14.0371 14.1661 14.1661 14.3230 14.3230 14.4926 14.4926 14.8199 14.8199 15.0946 15.0946 15.3374 15.3374 15.5208 15.5208 15.8333 15.8333 15.9425 15.9425 16.0987 16.0987 16.1805 16.1805 16.3432 16.3432 16.4120 16.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8508 0.8508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 14454 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7825 -40.7825 -40.7824 -40.7824 -40.7823 -40.7823 -40.7823 -40.7823 -36.3284 -36.3284 -36.3282 -36.3282 -36.3279 -36.3279 -36.3278 -36.3278 -36.3114 -36.3114 -36.3114 -36.3114 -36.3113 -36.3113 -36.3112 -36.3112 -28.8088 -28.8088 -28.8071 -28.8071 -28.8016 -28.8016 -28.8000 -28.8000 -10.1097 -10.1097 -10.1041 -10.1041 -10.0854 -10.0854 -10.0770 -10.0770 -9.7550 -9.7550 -9.7539 -9.7539 -9.7224 -9.7224 -9.7200 -9.7200 -9.7094 -9.7094 -9.7079 -9.7079 -9.6736 -9.6736 -9.6725 -9.6725 -5.5532 -5.5532 -5.5498 -5.5498 -5.5449 -5.5449 -5.5429 -5.5429 -5.5205 -5.5205 -5.5190 -5.5190 -5.5177 -5.5177 -5.5149 -5.5149 -3.0393 -3.0393 -3.0359 -3.0359 -3.0309 -3.0309 -3.0281 -3.0281 -3.0054 -3.0054 -3.0016 -3.0016 -2.9912 -2.9912 -2.9891 -2.9891 -2.9609 -2.9609 -2.9586 -2.9586 -2.9538 -2.9538 -2.9506 -2.9506 3.1776 3.1776 3.6806 3.6806 3.7535 3.7535 3.9206 3.9206 8.1184 8.1184 8.1846 8.1846 8.4979 8.4979 8.6072 8.6072 8.8894 8.8894 9.0133 9.0133 9.0942 9.0942 9.1675 9.1675 9.2389 9.2389 9.3438 9.3438 9.3493 9.3493 9.4577 9.4577 9.5466 9.5466 9.6131 9.6131 9.7324 9.7324 9.7415 9.7415 9.7879 9.7879 9.8650 9.8650 9.9434 9.9434 10.0436 10.0436 10.2007 10.2007 10.3109 10.3109 10.4468 10.4468 10.5088 10.5088 10.8871 10.8871 11.1789 11.1789 11.2997 11.2997 11.6865 11.6865 11.9667 11.9667 12.2884 12.2884 12.5668 12.5668 13.0642 13.0642 14.1918 14.1918 14.4527 14.4527 14.6268 14.6268 15.1616 15.1616 15.5261 15.5261 15.6993 15.6993 15.8410 15.8410 15.9223 15.9223 15.9500 15.9500 15.9860 15.9860 16.1610 16.1610 16.2527 16.2527 16.4955 16.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7502 0.7502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1888 ( 14459 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7825 -40.7825 -40.7824 -40.7824 -40.7823 -40.7823 -40.7823 -40.7823 -36.3284 -36.3284 -36.3283 -36.3283 -36.3279 -36.3279 -36.3278 -36.3278 -36.3114 -36.3114 -36.3114 -36.3114 -36.3113 -36.3113 -36.3112 -36.3112 -28.8085 -28.8085 -28.8076 -28.8076 -28.8011 -28.8011 -28.8003 -28.8003 -10.1086 -10.1086 -10.1058 -10.1058 -10.0831 -10.0831 -10.0790 -10.0790 -9.7538 -9.7538 -9.7528 -9.7528 -9.7264 -9.7264 -9.7242 -9.7242 -9.7065 -9.7065 -9.7043 -9.7043 -9.6737 -9.6737 -9.6727 -9.6727 -5.5531 -5.5531 -5.5498 -5.5498 -5.5446 -5.5446 -5.5433 -5.5433 -5.5208 -5.5208 -5.5192 -5.5192 -5.5170 -5.5170 -5.5151 -5.5151 -3.0397 -3.0397 -3.0355 -3.0355 -3.0300 -3.0300 -3.0280 -3.0280 -3.0059 -3.0059 -3.0038 -3.0038 -2.9903 -2.9903 -2.9892 -2.9892 -2.9610 -2.9610 -2.9582 -2.9582 -2.9532 -2.9532 -2.9506 -2.9506 3.2815 3.2815 3.5123 3.5123 3.8366 3.8366 3.8995 3.8995 8.0172 8.0172 8.0504 8.0504 8.6169 8.6169 8.6453 8.6453 8.9015 8.9015 9.0228 9.0228 9.0801 9.0801 9.1334 9.1334 9.2040 9.2040 9.2793 9.2793 9.3749 9.3749 9.4437 9.4437 9.4946 9.4946 9.6319 9.6319 9.6683 9.6683 9.7268 9.7268 9.8054 9.8054 9.8825 9.8825 9.9873 9.9873 10.1268 10.1268 10.1811 10.1811 10.2689 10.2689 10.5048 10.5048 10.7051 10.7051 10.9575 10.9575 11.2511 11.2511 11.3900 11.3900 11.4863 11.4863 12.1916 12.1916 12.5511 12.5511 12.6254 12.6254 12.9888 12.9888 13.8388 13.8388 14.0130 14.0130 14.9242 14.9242 15.1761 15.1761 15.3242 15.3242 15.6411 15.6411 15.7055 15.7055 15.8266 15.8266 16.1653 16.1653 16.1826 16.1826 16.2689 16.2689 16.4193 16.4193 16.5660 16.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2125-0.0000 ( 14449 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7825 -40.7825 -40.7824 -40.7824 -40.7823 -40.7823 -40.7823 -40.7823 -36.3283 -36.3283 -36.3283 -36.3283 -36.3279 -36.3279 -36.3278 -36.3278 -36.3114 -36.3114 -36.3114 -36.3114 -36.3113 -36.3113 -36.3112 -36.3112 -28.8070 -28.8070 -28.8053 -28.8053 -28.8034 -28.8034 -28.8018 -28.8018 -10.1027 -10.1027 -10.0965 -10.0965 -10.0904 -10.0904 -10.0828 -10.0828 -9.7445 -9.7445 -9.7428 -9.7428 -9.7268 -9.7268 -9.7221 -9.7221 -9.7075 -9.7075 -9.7028 -9.7028 -9.6872 -9.6872 -9.6852 -9.6852 -5.5518 -5.5518 -5.5501 -5.5501 -5.5445 -5.5445 -5.5418 -5.5418 -5.5207 -5.5207 -5.5193 -5.5193 -5.5182 -5.5182 -5.5159 -5.5159 -3.0370 -3.0370 -3.0355 -3.0355 -3.0300 -3.0300 -3.0269 -3.0269 -3.0043 -3.0043 -3.0021 -3.0021 -2.9913 -2.9913 -2.9892 -2.9892 -2.9627 -2.9627 -2.9585 -2.9585 -2.9552 -2.9552 -2.9511 -2.9511 3.3091 3.3091 3.5653 3.5653 3.8058 3.8058 3.8880 3.8880 8.0574 8.0574 8.1514 8.1514 8.2539 8.2539 8.4398 8.4398 8.9299 8.9299 8.9866 8.9866 9.0531 9.0531 9.0833 9.0833 9.1785 9.1785 9.2274 9.2274 9.2958 9.2958 9.3964 9.3964 9.4930 9.4930 9.6615 9.6615 9.7377 9.7377 9.7745 9.7745 9.8061 9.8061 9.9034 9.9034 9.9740 9.9740 10.1056 10.1056 10.1393 10.1393 10.2953 10.2953 10.4295 10.4295 10.6128 10.6128 11.1029 11.1029 11.3468 11.3468 11.4028 11.4028 12.0231 12.0231 12.2000 12.2000 12.6812 12.6812 12.7429 12.7429 13.3140 13.3140 14.1306 14.1306 14.2782 14.2782 14.3588 14.3588 14.7731 14.7731 15.5524 15.5524 15.8036 15.8036 15.8874 15.8874 16.0970 16.0970 16.1549 16.1549 16.1856 16.1856 16.2854 16.2854 16.4624 16.4624 16.4993 16.4993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2125 0.1888 ( 14470 PWs) bands (ev): -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -71.9475 -40.7825 -40.7825 -40.7824 -40.7824 -40.7823 -40.7823 -40.7823 -40.7823 -36.3283 -36.3283 -36.3283 -36.3283 -36.3279 -36.3279 -36.3278 -36.3278 -36.3114 -36.3114 -36.3114 -36.3114 -36.3113 -36.3113 -36.3113 -36.3113 -28.8067 -28.8067 -28.8059 -28.8059 -28.8028 -28.8028 -28.8021 -28.8021 -10.1017 -10.1017 -10.0989 -10.0989 -10.0878 -10.0878 -10.0843 -10.0843 -9.7445 -9.7445 -9.7436 -9.7436 -9.7255 -9.7255 -9.7226 -9.7226 -9.7071 -9.7071 -9.7039 -9.7039 -9.6864 -9.6864 -9.6851 -9.6851 -5.5517 -5.5517 -5.5501 -5.5501 -5.5440 -5.5440 -5.5426 -5.5426 -5.5206 -5.5206 -5.5196 -5.5196 -5.5176 -5.5176 -5.5163 -5.5163 -3.0374 -3.0374 -3.0353 -3.0353 -3.0288 -3.0288 -3.0271 -3.0271 -3.0048 -3.0048 -3.0035 -3.0035 -2.9910 -2.9910 -2.9900 -2.9900 -2.9609 -2.9609 -2.9588 -2.9588 -2.9543 -2.9543 -2.9522 -2.9522 3.3794 3.3794 3.5103 3.5103 3.8228 3.8228 3.8639 3.8639 7.9910 7.9910 8.0486 8.0486 8.2666 8.2666 8.3826 8.3826 8.9602 8.9602 9.0095 9.0095 9.0511 9.0511 9.0732 9.0732 9.1700 9.1700 9.2256 9.2256 9.3023 9.3023 9.3469 9.3469 9.5474 9.5474 9.6574 9.6574 9.7027 9.7027 9.7794 9.7794 9.8351 9.8351 9.8799 9.8799 9.9668 9.9668 10.0253 10.0253 10.1559 10.1559 10.2390 10.2390 10.4159 10.4159 10.6306 10.6306 11.1629 11.1629 11.6579 11.6579 11.8439 11.8439 12.1123 12.1123 12.2613 12.2613 12.5276 12.5276 13.0866 13.0866 13.3204 13.3204 13.9683 13.9683 14.0520 14.0520 14.4324 14.4324 14.5470 14.5470 15.4949 15.4949 15.5796 15.5796 15.8436 15.8436 15.9815 15.9815 16.0657 16.0657 16.1394 16.1394 16.1657 16.1657 16.3051 16.3051 16.3474 16.3474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.9566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.3034 ev ! total energy = -1878.80767287 Ry Harris-Foulkes estimate = -1878.80767287 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -822.75965397 Ry hartree contribution = 496.19127937 Ry xc contribution = -301.90438416 Ry ewald contribution = -1250.33450974 Ry smearing contrib. (-TS) = -0.00040437 Ry convergence has been achieved in 12 iterations Writing output data file CaPdPb.save init_run : 5.68s CPU 5.93s WALL ( 1 calls) electrons : 247.71s CPU 253.88s WALL ( 1 calls) Called by init_run: wfcinit : 4.67s CPU 4.78s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 217.79s CPU 220.23s WALL ( 12 calls) sum_band : 26.18s CPU 28.00s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.19s CPU 0.20s WALL ( 13 calls) newd : 3.52s CPU 5.46s WALL ( 13 calls) mix_rho : 0.15s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 300 calls) cegterg : 213.22s CPU 215.52s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.28s CPU 2.30s WALL ( 144 calls) addusdens : 2.50s CPU 4.13s WALL ( 12 calls) Called by *egterg: h_psi : 115.44s CPU 116.88s WALL ( 812 calls) s_psi : 11.81s CPU 11.76s WALL ( 812 calls) g_psi : 0.12s CPU 0.14s WALL ( 656 calls) cdiaghg : 68.50s CPU 68.77s WALL ( 800 calls) cegterg:over : 9.08s CPU 9.03s WALL ( 656 calls) cegterg:upda : 6.57s CPU 6.47s WALL ( 656 calls) cegterg:last : 2.27s CPU 2.25s WALL ( 144 calls) cdiaghg:chol : 3.22s CPU 3.35s WALL ( 800 calls) cdiaghg:inve : 2.76s CPU 2.75s WALL ( 800 calls) cdiaghg:para : 5.47s CPU 5.55s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 96.91s CPU 98.28s WALL ( 812 calls) h_psi:vnl : 18.36s CPU 18.37s WALL ( 812 calls) add_vuspsi : 9.48s CPU 9.56s WALL ( 812 calls) General routines calbec : 11.91s CPU 11.81s WALL ( 956 calls) fft : 0.78s CPU 0.79s WALL ( 387 calls) ffts : 0.07s CPU 0.07s WALL ( 100 calls) fftw : 108.77s CPU 110.43s WALL ( 387744 calls) interpolate : 0.22s CPU 0.22s WALL ( 100 calls) Parallel routines fft_scatter : 69.32s CPU 70.05s WALL ( 388231 calls) PWSCF : 4m23.67s CPU 4m33.32s WALL This run was terminated on: 5:51:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=