Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:55: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file 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 47 20 5 5097 1428 213 Max 48 21 6 5116 1479 230 Sum 3455 1493 431 367873 104809 16035 bravais-lattice index = 14 lattice parameter (alat) = 6.9750 a.u. unit-cell volume = 1712.8272 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 6.974979 celldm(2)= 1.640748 celldm(3)= 3.076402 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 1.640748 0.000000 ) a(3) = ( 0.000000 0.000000 3.076402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.609478 -0.000000 ) b(3) = ( 0.000000 0.000000 0.325055 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Pd 18.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.8203739 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5382010 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8203739 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5382010 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8203739 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5382010 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8203739 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5382010 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1083517), wk = 0.0277778 k( 3) = ( 0.0000000 0.1523696 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1523696 0.1083517), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3047391 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3047391 0.1083517), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1083517), wk = 0.0555556 k( 9) = ( 0.1666667 0.1523696 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1523696 0.1083517), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3047391 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3047391 0.1083517), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1083517), wk = 0.0555556 k( 15) = ( 0.3333333 0.1523696 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1523696 0.1083517), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3047391 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3047391 0.1083517), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1083517), wk = 0.0277778 k( 21) = ( -0.5000000 0.1523696 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1523696 0.1083517), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3047391 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3047391 0.1083517), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 367873 G-vectors FFT dimensions: ( 54, 90, 160) Smooth grid: 104809 G-vectors FFT dimensions: ( 36, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 416, 134) NL pseudopotentials 0.83 Mb ( 208, 260) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5100) G-vector shells 0.02 Mb ( 2568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.40 Mb ( 416, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.06 Mb ( 260, 2, 134) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 111.99100, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 65.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs total energy = -1067.48840633 Ry Harris-Foulkes estimate = -1068.70829255 Ry estimated scf accuracy < 1.43612963 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.9 total cpu time spent up to now is 50.4 secs total energy = -1063.05953283 Ry Harris-Foulkes estimate = -1071.34375297 Ry estimated scf accuracy < 45.62445640 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 5.0 total cpu time spent up to now is 82.0 secs total energy = -1049.37291498 Ry Harris-Foulkes estimate = -1071.89267805 Ry estimated scf accuracy < 15226.16210266 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.5 total cpu time spent up to now is 106.2 secs total energy = -1068.42942403 Ry Harris-Foulkes estimate = -1068.42024849 Ry estimated scf accuracy < 0.59103366 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 1.2 total cpu time spent up to now is 119.9 secs total energy = -1068.41055798 Ry Harris-Foulkes estimate = -1068.44651445 Ry estimated scf accuracy < 0.31986395 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 1.2 total cpu time spent up to now is 133.6 secs total energy = -1068.41596978 Ry Harris-Foulkes estimate = -1068.42039648 Ry estimated scf accuracy < 0.18993119 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 148.8 secs total energy = -1068.39969810 Ry Harris-Foulkes estimate = -1068.42815926 Ry estimated scf accuracy < 1.11198091 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 164.9 secs total energy = -1068.41094035 Ry Harris-Foulkes estimate = -1068.41210438 Ry estimated scf accuracy < 0.12487398 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.3 total cpu time spent up to now is 178.7 secs total energy = -1068.41123379 Ry Harris-Foulkes estimate = -1068.41138424 Ry estimated scf accuracy < 0.10273552 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 192.3 secs total energy = -1068.41115469 Ry Harris-Foulkes estimate = -1068.41129501 Ry estimated scf accuracy < 0.09391621 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 205.9 secs total energy = -1068.41109172 Ry Harris-Foulkes estimate = -1068.41117358 Ry estimated scf accuracy < 0.08065887 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 219.7 secs total energy = -1068.40963850 Ry Harris-Foulkes estimate = -1068.41109808 Ry estimated scf accuracy < 0.07291674 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-05, avg # of iterations = 1.2 total cpu time spent up to now is 233.9 secs total energy = -1068.41034355 Ry Harris-Foulkes estimate = -1068.41039134 Ry estimated scf accuracy < 0.00068228 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 6.1 total cpu time spent up to now is 256.0 secs total energy = -1068.41034748 Ry Harris-Foulkes estimate = -1068.41036765 Ry estimated scf accuracy < 0.00022604 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 269.4 secs total energy = -1068.41033176 Ry Harris-Foulkes estimate = -1068.41035197 Ry estimated scf accuracy < 0.00013798 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 284.4 secs total energy = -1068.41034083 Ry Harris-Foulkes estimate = -1068.41034112 Ry estimated scf accuracy < 0.00003534 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 298.0 secs total energy = -1068.41034082 Ry Harris-Foulkes estimate = -1068.41034112 Ry estimated scf accuracy < 0.00001702 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 311.7 secs total energy = -1068.41034097 Ry Harris-Foulkes estimate = -1068.41034099 Ry estimated scf accuracy < 0.00000121 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.6 total cpu time spent up to now is 327.4 secs total energy = -1068.41034101 Ry Harris-Foulkes estimate = -1068.41034101 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 3.1 total cpu time spent up to now is 344.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13083 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3064 -44.3064 -44.3064 -44.3064 -39.9607 -39.9607 -39.9607 -39.9607 -39.6993 -39.6993 -39.6993 -39.6993 -4.4019 -4.4019 -4.2402 -4.2402 -3.6710 -3.6710 -3.5967 -3.5967 -3.2286 -3.2286 -3.2231 -3.2231 -3.2222 -3.2222 -3.2158 -3.2158 -3.2142 -3.2142 -3.1789 -3.1789 -3.1476 -3.1476 -2.9291 -2.9291 -1.1097 -1.1097 -1.1029 -1.1029 -1.0941 -1.0941 -1.0899 -1.0899 -1.0782 -1.0782 -1.0450 -1.0450 -1.0289 -1.0289 -0.9671 -0.9671 -0.9611 -0.9611 -0.9394 -0.9394 -0.9252 -0.9252 -0.8934 -0.8934 2.1995 2.1995 2.6260 2.6260 2.6593 2.6593 3.7974 3.7974 3.9331 3.9331 4.3422 4.3422 4.3590 4.3590 4.4467 4.4467 5.0267 5.0267 5.6157 5.6157 5.6605 5.6605 6.4914 6.4914 6.5574 6.5574 6.6518 6.6518 6.7048 6.7048 6.8398 6.8398 6.9636 6.9636 7.0880 7.0880 7.3115 7.3115 7.6806 7.6806 7.8985 7.8985 7.9222 7.9222 8.8026 8.8026 9.5213 9.5213 10.5651 10.5651 10.9706 10.9706 11.2678 11.2678 11.3279 11.3279 12.4147 12.4147 12.6243 12.6243 12.9936 12.9936 13.8845 13.8845 14.7091 14.7091 14.8156 14.8157 15.1624 15.1624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1084 ( 13100 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3064 -44.3064 -44.3064 -44.3064 -39.9607 -39.9607 -39.9607 -39.9607 -39.6993 -39.6993 -39.6993 -39.6993 -4.3650 -4.3650 -4.2846 -4.2846 -3.6552 -3.6552 -3.6193 -3.6193 -3.2279 -3.2279 -3.2257 -3.2257 -3.2196 -3.2196 -3.2174 -3.2174 -3.2115 -3.2115 -3.2021 -3.2021 -3.0703 -3.0703 -2.9705 -2.9705 -1.1082 -1.1082 -1.1050 -1.1050 -1.0931 -1.0931 -1.0912 -1.0912 -1.0751 -1.0751 -1.0648 -1.0648 -0.9871 -0.9871 -0.9672 -0.9672 -0.9601 -0.9601 -0.9356 -0.9356 -0.9337 -0.9337 -0.9134 -0.9134 2.2658 2.2658 2.4455 2.4455 2.8889 2.8889 3.3927 3.3927 4.0442 4.0442 4.3462 4.3462 4.3578 4.3578 4.4816 4.4816 5.3830 5.3830 5.6078 5.6078 5.7288 5.7288 6.2408 6.2408 6.5402 6.5402 6.5525 6.5525 6.6649 6.6649 6.7405 6.7405 7.0931 7.0931 7.1837 7.1837 7.5627 7.5627 7.7491 7.7491 7.8091 7.8091 8.1873 8.1873 8.2838 8.2838 9.0317 9.0317 10.6713 10.6713 10.8703 10.8703 11.5875 11.5875 12.1602 12.1602 12.2431 12.2431 12.5963 12.5963 12.9298 12.9298 13.7091 13.7091 14.5128 14.5128 14.6914 14.6914 15.3005 15.3006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524-0.0000 ( 13144 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3064 -44.3064 -44.3064 -44.3064 -39.9607 -39.9607 -39.9607 -39.9607 -39.6993 -39.6993 -39.6993 -39.6993 -4.3440 -4.3440 -4.2284 -4.2284 -3.6403 -3.6403 -3.5759 -3.5759 -3.2294 -3.2294 -3.2257 -3.2257 -3.2227 -3.2227 -3.2167 -3.2167 -3.2035 -3.2035 -3.1881 -3.1881 -3.1521 -3.1521 -3.0041 -3.0041 -1.1154 -1.1154 -1.1053 -1.1053 -1.0959 -1.0959 -1.0868 -1.0868 -1.0735 -1.0735 -1.0445 -1.0445 -1.0292 -1.0292 -0.9776 -0.9776 -0.9673 -0.9673 -0.9475 -0.9475 -0.9462 -0.9462 -0.9168 -0.9168 2.0226 2.0226 2.3924 2.3924 2.7716 2.7716 3.0678 3.0678 4.3149 4.3149 4.3346 4.3346 4.3772 4.3772 4.4050 4.4050 5.2750 5.2750 5.6906 5.6906 6.1049 6.1049 6.4381 6.4381 6.5637 6.5637 6.5653 6.5653 6.8119 6.8119 6.9445 6.9445 7.1056 7.1056 7.5330 7.5330 7.7998 7.7998 7.8466 7.8466 7.9305 7.9305 8.0918 8.0918 9.0806 9.0806 9.3904 9.3904 10.3200 10.3200 10.6415 10.6415 10.8788 10.8788 11.1202 11.1202 12.0252 12.0252 12.6531 12.6531 12.7165 12.7165 13.3133 13.3133 13.8881 13.8881 14.7389 14.7389 14.8918 14.8918 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 0.2217 0.2217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524 0.1084 ( 13148 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3064 -44.3064 -44.3064 -44.3064 -39.9607 -39.9607 -39.9607 -39.9607 -39.6993 -39.6993 -39.6993 -39.6993 -4.3162 -4.3162 -4.2583 -4.2583 -3.6292 -3.6292 -3.5981 -3.5981 -3.2284 -3.2284 -3.2265 -3.2265 -3.2209 -3.2209 -3.2181 -3.2181 -3.2011 -3.2011 -3.1955 -3.1955 -3.1049 -3.1049 -3.0339 -3.0339 -1.1135 -1.1135 -1.1079 -1.1079 -1.0944 -1.0944 -1.0888 -1.0888 -1.0674 -1.0674 -1.0559 -1.0559 -1.0062 -1.0062 -0.9825 -0.9825 -0.9639 -0.9639 -0.9549 -0.9549 -0.9420 -0.9420 -0.9267 -0.9267 2.1362 2.1362 2.4197 2.4197 2.6148 2.6148 2.9264 2.9264 4.3085 4.3085 4.3503 4.3503 4.3763 4.3763 4.6024 4.6024 5.3923 5.3923 5.6336 5.6336 6.2179 6.2179 6.4039 6.4039 6.5573 6.5573 6.5688 6.5688 6.8415 6.8415 6.8966 6.8966 7.0269 7.0269 7.2305 7.2305 7.7774 7.7774 7.8697 7.8697 8.2271 8.2271 8.3378 8.3378 8.6850 8.6850 8.9691 8.9691 10.6685 10.6685 10.8112 10.8112 10.9920 10.9920 11.5020 11.5020 11.7427 11.7427 12.1946 12.1946 12.8978 12.8978 13.3616 13.3616 13.8799 13.8799 14.6051 14.6051 15.1276 15.1276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3047 0.0000 ( 13176 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3064 -44.3064 -44.3064 -44.3064 -39.9607 -39.9607 -39.9607 -39.9607 -39.6993 -39.6993 -39.6993 -39.6993 -4.2496 -4.2496 -4.2496 -4.2496 -3.5794 -3.5794 -3.5794 -3.5794 -3.2261 -3.2261 -3.2261 -3.2261 -3.2214 -3.2214 -3.2214 -3.2214 -3.1792 -3.1792 -3.1792 -3.1792 -3.1406 -3.1406 -3.1406 -3.1406 -1.1147 -1.1147 -1.1147 -1.1147 -1.0937 -1.0937 -1.0937 -1.0937 -1.0413 -1.0413 -1.0413 -1.0413 -1.0334 -1.0334 -1.0334 -1.0334 -0.9664 -0.9664 -0.9664 -0.9664 -0.9387 -0.9387 -0.9387 -0.9387 2.0192 2.0192 2.0192 2.0192 2.8296 2.8296 2.8296 2.8296 4.3133 4.3133 4.3133 4.3133 4.3789 4.3789 4.3789 4.3789 5.5802 5.5802 5.5802 5.5802 6.3700 6.3700 6.3700 6.3700 6.5578 6.5578 6.5578 6.5578 6.9042 6.9042 6.9042 6.9042 7.8242 7.8242 7.8242 7.8242 8.1470 8.1470 8.1470 8.1470 8.6998 8.6998 8.6998 8.6998 8.9144 8.9144 8.9144 8.9144 10.1133 10.1133 10.1133 10.1133 10.7279 10.7279 10.7279 10.7279 11.4707 11.4707 11.4707 11.4707 13.0107 13.0107 13.0107 13.0107 13.9137 13.9137 13.9137 13.9137 14.8514 14.8514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3047 0.1084 ( 13128 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3064 -44.3064 -44.3064 -44.3064 -39.9607 -39.9607 -39.9607 -39.9607 -39.6993 -39.6993 -39.6993 -39.6993 -4.2479 -4.2479 -4.2479 -4.2479 -3.5852 -3.5852 -3.5852 -3.5852 -3.2245 -3.2245 -3.2245 -3.2245 -3.2223 -3.2223 -3.2223 -3.2223 -3.1698 -3.1698 -3.1698 -3.1698 -3.1468 -3.1468 -3.1468 -3.1468 -1.1092 -1.1092 -1.1092 -1.1092 -1.0987 -1.0987 -1.0987 -1.0987 -1.0389 -1.0389 -1.0389 -1.0389 -1.0335 -1.0335 -1.0335 -1.0335 -0.9640 -0.9640 -0.9640 -0.9640 -0.9423 -0.9423 -0.9423 -0.9423 2.1687 2.1687 2.1687 2.1687 2.5543 2.5543 2.5543 2.5543 4.3481 4.3481 4.3481 4.3481 4.5572 4.5572 4.5572 4.5572 5.6182 5.6182 5.6182 5.6182 6.4112 6.4112 6.4112 6.4112 6.5614 6.5614 6.5614 6.5614 6.7232 6.7232 6.7232 6.7232 7.8318 7.8318 7.8318 7.8318 7.9395 7.9395 7.9395 7.9395 8.5672 8.5672 8.5672 8.5672 9.1748 9.1748 9.1748 9.1748 10.5294 10.5294 10.5294 10.5294 10.7341 10.7341 10.7341 10.7341 11.3000 11.3000 11.3000 11.3000 12.3800 12.3800 12.3800 12.3800 14.4529 14.4529 14.4529 14.4529 15.0494 15.0494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13143 PWs) bands (ev): -75.4727 -75.4727 -75.4726 -75.4726 -44.3068 -44.3068 -44.3068 -44.3068 -39.9618 -39.9618 -39.9618 -39.9618 -39.6995 -39.6995 -39.6994 -39.6994 -4.2239 -4.2239 -4.0942 -4.0942 -3.6259 -3.6259 -3.5821 -3.5821 -3.2196 -3.2196 -3.2178 -3.2178 -3.2113 -3.2113 -3.2040 -3.2040 -3.1998 -3.1998 -3.1519 -3.1519 -3.1386 -3.1386 -2.9495 -2.9495 -1.0957 -1.0957 -1.0871 -1.0871 -1.0809 -1.0809 -1.0639 -1.0639 -1.0494 -1.0494 -1.0395 -1.0395 -1.0239 -1.0239 -1.0040 -1.0040 -0.9730 -0.9730 -0.9600 -0.9600 -0.9389 -0.9389 -0.9086 -0.9086 2.3786 2.3786 2.6493 2.6493 2.8590 2.8590 4.1345 4.1345 4.1870 4.1870 4.3438 4.3438 4.6174 4.6174 4.6498 4.6498 5.2404 5.2404 5.6108 5.6108 5.6342 5.6342 5.7508 5.7508 5.8504 5.8504 6.0949 6.0949 6.7695 6.7695 6.9684 6.9684 7.0609 7.0609 7.4140 7.4140 7.6318 7.6318 7.7173 7.7173 7.8691 7.8691 8.0044 8.0044 8.3824 8.3824 9.1918 9.1918 9.5911 9.5911 10.0340 10.0340 11.7402 11.7402 11.8376 11.8376 12.1457 12.1457 12.3883 12.3883 12.5712 12.5712 12.8886 12.8886 13.7079 13.7079 13.8065 13.8065 14.3028 14.3029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1084 ( 13113 PWs) bands (ev): -75.4726 -75.4726 -75.4726 -75.4726 -44.3068 -44.3068 -44.3068 -44.3068 -39.9618 -39.9618 -39.9618 -39.9618 -39.6994 -39.6994 -39.6994 -39.6994 -4.1937 -4.1937 -4.1290 -4.1290 -3.6251 -3.6251 -3.5848 -3.5848 -3.2184 -3.2184 -3.2171 -3.2171 -3.2102 -3.2102 -3.2036 -3.2036 -3.2001 -3.2001 -3.1887 -3.1887 -3.0768 -3.0768 -2.9702 -2.9702 -1.0921 -1.0921 -1.0866 -1.0866 -1.0822 -1.0822 -1.0696 -1.0696 -1.0575 -1.0575 -1.0403 -1.0403 -1.0154 -1.0154 -0.9901 -0.9901 -0.9713 -0.9713 -0.9629 -0.9629 -0.9372 -0.9372 -0.9184 -0.9184 2.4176 2.4176 2.5304 2.5304 3.1122 3.1122 3.6515 3.6515 4.2014 4.2014 4.3063 4.3063 4.6927 4.6927 4.7944 4.7944 5.5415 5.5415 5.6122 5.6122 5.6748 5.6748 5.7570 5.7570 5.8017 5.8017 6.0676 6.0676 6.6586 6.6586 6.8390 6.8390 7.2550 7.2550 7.4027 7.4027 7.5411 7.5411 7.6307 7.6307 7.9665 7.9665 8.1783 8.1783 8.5048 8.5048 8.6824 8.6824 9.6687 9.6687 9.9239 9.9239 11.6752 11.6752 11.9433 11.9433 12.1880 12.1880 12.3648 12.3648 12.7703 12.7703 13.1239 13.1239 13.7524 13.7524 14.0172 14.0172 14.2751 14.2751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524-0.0000 ( 13126 PWs) bands (ev): -75.4727 -75.4727 -75.4726 -75.4726 -44.3068 -44.3068 -44.3068 -44.3068 -39.9618 -39.9618 -39.9618 -39.9618 -39.6994 -39.6994 -39.6994 -39.6994 -4.1780 -4.1780 -4.0865 -4.0865 -3.6108 -3.6108 -3.5700 -3.5700 -3.2215 -3.2215 -3.2163 -3.2163 -3.2068 -3.2068 -3.2035 -3.2035 -3.1968 -3.1968 -3.1579 -3.1579 -3.1302 -3.1302 -3.0052 -3.0052 -1.1008 -1.1008 -1.0859 -1.0859 -1.0778 -1.0778 -1.0677 -1.0677 -1.0502 -1.0502 -1.0328 -1.0328 -1.0137 -1.0137 -1.0092 -1.0092 -0.9742 -0.9742 -0.9667 -0.9667 -0.9500 -0.9500 -0.9259 -0.9259 2.2630 2.2630 2.6269 2.6269 2.7346 2.7346 3.3055 3.3055 4.4118 4.4118 4.5682 4.5682 4.6116 4.6116 4.6605 4.6605 5.4618 5.4618 5.6418 5.6418 5.7502 5.7502 5.8458 5.8458 6.0753 6.0753 6.2300 6.2300 6.6862 6.6862 6.9843 6.9843 7.3170 7.3170 7.4930 7.4930 7.6632 7.6632 7.8947 7.8947 8.0251 8.0251 8.1403 8.1403 8.5759 8.5759 8.9056 8.9056 9.6955 9.6955 10.2220 10.2220 10.9446 10.9446 11.5539 11.5539 11.9983 11.9983 12.5681 12.5681 12.6316 12.6316 12.8043 12.8043 13.4462 13.4462 13.7663 13.7663 14.0554 14.0554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524 0.1084 ( 13126 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3068 -44.3068 -44.3068 -44.3068 -39.9618 -39.9618 -39.9618 -39.9618 -39.6994 -39.6994 -39.6994 -39.6994 -4.1556 -4.1556 -4.1098 -4.1098 -3.6091 -3.6091 -3.5762 -3.5762 -3.2209 -3.2209 -3.2177 -3.2177 -3.2038 -3.2038 -3.2015 -3.2015 -3.1973 -3.1973 -3.1780 -3.1780 -3.0964 -3.0964 -3.0171 -3.0171 -1.0993 -1.0993 -1.0916 -1.0916 -1.0746 -1.0746 -1.0646 -1.0646 -1.0474 -1.0474 -1.0369 -1.0369 -1.0178 -1.0178 -1.0043 -1.0043 -0.9713 -0.9713 -0.9666 -0.9666 -0.9465 -0.9465 -0.9334 -0.9334 2.3475 2.3475 2.5380 2.5380 2.8356 2.8356 3.1284 3.1284 4.3798 4.3798 4.4116 4.4116 4.7075 4.7075 4.8253 4.8253 5.5657 5.5657 5.6585 5.6585 5.7598 5.7598 5.8160 5.8160 6.0741 6.0741 6.1967 6.1967 6.7483 6.7483 6.9245 6.9245 7.3348 7.3348 7.4490 7.4490 7.6543 7.6543 7.8181 7.8181 8.1678 8.1678 8.2934 8.2934 8.4641 8.4641 8.7104 8.7104 9.7334 9.7334 10.0208 10.0208 11.2071 11.2071 11.5347 11.5347 11.8891 11.8891 12.2813 12.2813 12.7167 12.7167 13.0111 13.0111 13.6505 13.6505 13.8101 13.8101 14.0685 14.0685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3047 0.0000 ( 13102 PWs) bands (ev): -75.4726 -75.4726 -75.4726 -75.4726 -44.3068 -44.3068 -44.3068 -44.3068 -39.9618 -39.9618 -39.9618 -39.9618 -39.6994 -39.6994 -39.6994 -39.6994 -4.1102 -4.1102 -4.0986 -4.0986 -3.5915 -3.5915 -3.5589 -3.5589 -3.2208 -3.2208 -3.2167 -3.2167 -3.2027 -3.2027 -3.1989 -3.1989 -3.1772 -3.1772 -3.1653 -3.1653 -3.1256 -3.1256 -3.0815 -3.0815 -1.0988 -1.0988 -1.0968 -1.0968 -1.0725 -1.0725 -1.0607 -1.0607 -1.0480 -1.0480 -1.0350 -1.0350 -1.0108 -1.0108 -1.0096 -1.0096 -0.9792 -0.9792 -0.9692 -0.9692 -0.9624 -0.9624 -0.9422 -0.9422 2.2922 2.2922 2.2939 2.2939 2.8803 2.8803 2.8837 2.8837 4.4854 4.4854 4.5165 4.5165 4.6087 4.6087 4.6476 4.6476 5.6441 5.6441 5.6551 5.6551 5.8457 5.8457 5.8676 5.8676 6.1791 6.1791 6.2962 6.2962 6.9736 6.9736 7.0282 7.0282 7.2572 7.2572 7.3761 7.3761 7.9511 7.9511 7.9787 7.9787 8.5019 8.5019 8.5278 8.5278 8.7869 8.7869 8.8874 8.8874 9.6703 9.6703 9.6928 9.6928 10.9300 10.9300 11.0532 11.0532 12.0047 12.0047 12.0462 12.0462 12.8289 12.8289 12.9740 12.9740 13.3402 13.3403 13.6168 13.6168 13.8753 13.8754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3047 0.1084 ( 13132 PWs) bands (ev): -75.4727 -75.4727 -75.4727 -75.4727 -44.3068 -44.3068 -44.3068 -44.3068 -39.9618 -39.9618 -39.9618 -39.9618 -39.6994 -39.6994 -39.6994 -39.6994 -4.1061 -4.1061 -4.1002 -4.1002 -3.5866 -3.5866 -3.5703 -3.5703 -3.2196 -3.2196 -3.2176 -3.2176 -3.2020 -3.2020 -3.1998 -3.1998 -3.1762 -3.1762 -3.1715 -3.1715 -3.1101 -3.1101 -3.0893 -3.0893 -1.0939 -1.0939 -1.0923 -1.0923 -1.0795 -1.0795 -1.0707 -1.0707 -1.0386 -1.0386 -1.0296 -1.0296 -1.0151 -1.0151 -1.0112 -1.0112 -0.9772 -0.9772 -0.9732 -0.9732 -0.9572 -0.9572 -0.9468 -0.9468 2.3993 2.3993 2.4005 2.4005 2.7287 2.7287 2.7298 2.7298 4.4052 4.4052 4.4092 4.4092 4.7824 4.7824 4.7907 4.7907 5.6834 5.6834 5.6899 5.6899 5.8625 5.8625 5.8849 5.8849 6.1591 6.1591 6.2314 6.2314 7.0269 7.0269 7.0750 7.0750 7.2496 7.2496 7.3322 7.3322 7.9825 7.9825 8.0123 8.0123 8.2362 8.2362 8.2586 8.2586 8.9741 8.9741 9.0066 9.0066 9.6232 9.6232 9.6388 9.6388 11.3138 11.3138 11.4067 11.4067 11.9061 11.9061 11.9567 11.9567 12.3902 12.3902 12.4851 12.4851 13.2562 13.2562 13.3819 13.3819 13.9753 13.9753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13091 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3077 -44.3077 -44.3077 -44.3077 -39.9641 -39.9641 -39.9641 -39.9641 -39.6997 -39.6997 -39.6997 -39.6997 -3.8181 -3.8181 -3.7877 -3.7877 -3.5715 -3.5715 -3.5097 -3.5097 -3.2195 -3.2195 -3.2070 -3.2070 -3.2011 -3.2011 -3.1966 -3.1966 -3.1871 -3.1871 -3.1069 -3.1069 -3.0593 -3.0593 -2.9757 -2.9757 -1.1135 -1.1135 -1.0925 -1.0925 -1.0617 -1.0617 -1.0455 -1.0455 -1.0399 -1.0399 -1.0193 -1.0193 -1.0120 -1.0120 -0.9908 -0.9908 -0.9737 -0.9737 -0.9646 -0.9646 -0.9449 -0.9449 -0.9282 -0.9282 2.4748 2.4748 2.8664 2.8664 3.3998 3.3998 4.5256 4.5256 4.6127 4.6127 4.6467 4.6467 4.8954 4.8954 5.0785 5.0785 5.2100 5.2100 5.3451 5.3451 5.4535 5.4535 5.5205 5.5205 5.8535 5.8535 6.0473 6.0473 6.5335 6.5335 6.8513 6.8513 6.9425 6.9425 6.9829 6.9829 7.3416 7.3416 7.6898 7.6898 7.7797 7.7797 8.2056 8.2056 8.4004 8.4004 8.5767 8.5767 9.4762 9.4762 9.8963 9.8963 10.1151 10.1151 10.5823 10.5823 10.9887 10.9887 11.2853 11.2853 11.6497 11.6497 12.1363 12.1363 12.2010 12.2010 12.8724 12.8724 13.2792 13.2792 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 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 k = 0.3333-0.0000 0.1084 ( 13066 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3077 -44.3077 -44.3077 -44.3077 -39.9641 -39.9641 -39.9641 -39.9641 -39.6997 -39.6997 -39.6997 -39.6997 -3.8108 -3.8108 -3.7952 -3.7952 -3.5661 -3.5661 -3.5140 -3.5140 -3.2172 -3.2172 -3.2099 -3.2099 -3.1989 -3.1989 -3.1915 -3.1915 -3.1803 -3.1803 -3.1425 -3.1425 -3.0442 -3.0442 -2.9692 -2.9692 -1.1081 -1.1081 -1.0935 -1.0935 -1.0721 -1.0721 -1.0472 -1.0472 -1.0280 -1.0280 -1.0168 -1.0168 -1.0110 -1.0110 -0.9962 -0.9962 -0.9787 -0.9787 -0.9620 -0.9620 -0.9448 -0.9448 -0.9284 -0.9284 2.5362 2.5362 2.7077 2.7077 3.7208 3.7208 4.3299 4.3299 4.5159 4.5159 4.5648 4.5648 4.7800 4.7800 4.9402 4.9402 5.3323 5.3323 5.4268 5.4268 5.5060 5.5060 5.5737 5.5737 6.0634 6.0634 6.1367 6.1367 6.5300 6.5300 6.6906 6.6906 6.9078 6.9078 6.9769 6.9769 7.4589 7.4589 7.6368 7.6368 7.9162 7.9162 8.0482 8.0482 8.4016 8.4016 8.4417 8.4417 9.4096 9.4096 9.6360 9.6360 10.4833 10.4833 10.8793 10.8793 11.1856 11.1856 11.4049 11.4049 11.5358 11.5358 11.8285 11.8285 12.3644 12.3644 12.6301 12.6301 12.7196 12.7196 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 0.0649 0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524-0.0000 ( 13108 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3077 -44.3077 -44.3077 -44.3077 -39.9641 -39.9641 -39.9641 -39.9641 -39.6997 -39.6997 -39.6997 -39.6997 -3.8164 -3.8164 -3.7924 -3.7924 -3.5775 -3.5775 -3.5313 -3.5313 -3.2146 -3.2146 -3.2141 -3.2141 -3.2064 -3.2064 -3.1937 -3.1937 -3.1647 -3.1647 -3.0841 -3.0841 -3.0372 -3.0372 -2.9896 -2.9896 -1.1059 -1.1059 -1.0785 -1.0785 -1.0695 -1.0695 -1.0539 -1.0539 -1.0366 -1.0366 -1.0167 -1.0167 -1.0015 -1.0015 -0.9807 -0.9807 -0.9694 -0.9694 -0.9504 -0.9504 -0.9414 -0.9414 -0.9324 -0.9324 2.5989 2.5989 2.9651 2.9651 3.2733 3.2733 3.9865 3.9865 4.3845 4.3845 4.4815 4.4815 4.9049 4.9049 5.1615 5.1615 5.2501 5.2501 5.2853 5.2853 5.5187 5.5187 5.6491 5.6491 5.9326 5.9326 6.2582 6.2582 6.3779 6.3779 6.6837 6.6837 6.9630 6.9630 7.1585 7.1585 7.3746 7.3746 7.6991 7.6991 7.8442 7.8442 7.9725 7.9725 8.2671 8.2671 8.4227 8.4227 9.6378 9.6378 10.1073 10.1073 10.4026 10.4026 10.8916 10.8916 11.1151 11.1151 11.6348 11.6348 11.7933 11.7933 12.2650 12.2650 12.5913 12.5913 12.9386 12.9386 13.0151 13.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524 0.1084 ( 13102 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3077 -44.3077 -44.3077 -44.3077 -39.9641 -39.9641 -39.9641 -39.9641 -39.6997 -39.6997 -39.6997 -39.6997 -3.8104 -3.8104 -3.7981 -3.7981 -3.5731 -3.5731 -3.5364 -3.5364 -3.2162 -3.2162 -3.2149 -3.2149 -3.2036 -3.2036 -3.1959 -3.1959 -3.1490 -3.1490 -3.1112 -3.1112 -3.0318 -3.0318 -2.9814 -2.9814 -1.1025 -1.1025 -1.0878 -1.0878 -1.0634 -1.0634 -1.0527 -1.0527 -1.0278 -1.0278 -1.0183 -1.0183 -1.0005 -1.0005 -0.9904 -0.9904 -0.9717 -0.9717 -0.9535 -0.9535 -0.9390 -0.9390 -0.9303 -0.9303 2.6541 2.6541 2.8085 2.8085 3.5257 3.5257 3.8585 3.8585 4.3884 4.3884 4.4918 4.4918 4.7951 4.7951 5.0026 5.0026 5.2963 5.2963 5.3620 5.3620 5.5542 5.5542 5.6459 5.6459 6.0424 6.0424 6.2231 6.2231 6.4323 6.4323 6.6170 6.6170 7.0540 7.0540 7.1713 7.1713 7.3814 7.3814 7.5245 7.5245 7.8813 7.8813 7.9185 7.9185 8.4012 8.4012 8.5060 8.5060 9.6684 9.6684 9.9824 9.9824 10.3769 10.3769 10.7567 10.7567 11.0770 11.0770 11.4635 11.4635 11.9044 11.9044 12.2929 12.2929 12.5748 12.5748 12.9874 12.9874 13.4371 13.4371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3047-0.0000 ( 13118 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3077 -44.3077 -44.3077 -44.3077 -39.9641 -39.9641 -39.9641 -39.9641 -39.6997 -39.6997 -39.6997 -39.6997 -3.8150 -3.8150 -3.7965 -3.7965 -3.5793 -3.5793 -3.5572 -3.5572 -3.2156 -3.2156 -3.2136 -3.2136 -3.2035 -3.2035 -3.2010 -3.2010 -3.1166 -3.1166 -3.0710 -3.0710 -3.0409 -3.0409 -2.9935 -2.9935 -1.0914 -1.0914 -1.0802 -1.0802 -1.0740 -1.0740 -1.0569 -1.0569 -1.0105 -1.0105 -1.0093 -1.0093 -0.9994 -0.9994 -0.9914 -0.9914 -0.9692 -0.9692 -0.9460 -0.9460 -0.9351 -0.9351 -0.9228 -0.9228 2.9210 2.9210 2.9260 2.9260 3.2956 3.2956 3.2965 3.2965 4.3688 4.3688 4.3732 4.3732 5.0546 5.0546 5.0717 5.0717 5.2078 5.2078 5.2600 5.2600 5.5983 5.5983 5.6284 5.6284 6.0652 6.0652 6.1059 6.1059 6.4120 6.4120 6.4404 6.4404 7.1042 7.1042 7.1256 7.1256 7.4166 7.4166 7.4314 7.4314 8.0875 8.0875 8.1134 8.1134 8.2504 8.2504 8.2917 8.2917 9.7732 9.7732 9.8501 9.8501 10.8375 10.8375 11.2246 11.2246 11.7618 11.7618 11.8960 11.8960 12.0524 12.0524 12.2399 12.2399 12.7441 12.7441 12.7804 12.7804 13.7112 13.7119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3047 0.1084 ( 13122 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3077 -44.3077 -44.3077 -44.3077 -39.9641 -39.9641 -39.9641 -39.9641 -39.6997 -39.6997 -39.6997 -39.6997 -3.8098 -3.8098 -3.8005 -3.8005 -3.5751 -3.5751 -3.5640 -3.5640 -3.2139 -3.2139 -3.2124 -3.2124 -3.2064 -3.2064 -3.2048 -3.2048 -3.1042 -3.1042 -3.0823 -3.0823 -3.0266 -3.0266 -3.0036 -3.0036 -1.0888 -1.0888 -1.0837 -1.0837 -1.0667 -1.0667 -1.0568 -1.0568 -1.0164 -1.0164 -1.0118 -1.0118 -0.9991 -0.9991 -0.9955 -0.9955 -0.9573 -0.9573 -0.9489 -0.9489 -0.9347 -0.9347 -0.9283 -0.9283 2.9237 2.9237 2.9262 2.9262 3.3033 3.3033 3.3038 3.3038 4.4532 4.4532 4.4566 4.4566 4.8613 4.8613 4.8646 4.8646 5.2896 5.2896 5.3152 5.3152 5.5447 5.5447 5.5688 5.5688 6.1115 6.1115 6.1232 6.1232 6.4982 6.4982 6.5050 6.5050 7.0219 7.0219 7.0248 7.0248 7.6345 7.6345 7.6508 7.6508 8.0520 8.0520 8.0631 8.0631 8.3247 8.3247 8.3417 8.3417 9.4191 9.4191 9.4219 9.4219 11.1570 11.1570 11.2852 11.2852 11.7043 11.7043 11.7443 11.7443 12.4063 12.4063 12.4549 12.4549 12.8924 12.8924 12.9072 12.9072 13.6389 13.6415 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 0.0333 0.0333 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13062 PWs) bands (ev): -75.4725 -75.4725 -75.4724 -75.4724 -44.3082 -44.3082 -44.3082 -44.3082 -39.9652 -39.9652 -39.9652 -39.9652 -39.6998 -39.6998 -39.6998 -39.6998 -3.6452 -3.6452 -3.5723 -3.5723 -3.5628 -3.5628 -3.4553 -3.4553 -3.2243 -3.2243 -3.2055 -3.2055 -3.1908 -3.1908 -3.1906 -3.1906 -3.1750 -3.1750 -3.1124 -3.1124 -2.9950 -2.9950 -2.9651 -2.9651 -1.1285 -1.1285 -1.1250 -1.1250 -1.0540 -1.0540 -1.0493 -1.0493 -1.0271 -1.0271 -1.0234 -1.0234 -1.0107 -1.0107 -0.9964 -0.9964 -0.9896 -0.9896 -0.9295 -0.9295 -0.9258 -0.9258 -0.9067 -0.9067 2.2189 2.2189 3.2408 3.2408 3.3909 3.3909 4.4918 4.4918 4.7482 4.7482 4.9891 4.9891 5.3153 5.3153 5.3775 5.3775 5.4135 5.4135 5.4233 5.4233 5.6572 5.6572 5.7023 5.7023 6.0566 6.0566 6.2487 6.2487 6.3826 6.3826 6.5971 6.5971 6.6445 6.6445 6.6661 6.6661 6.6787 6.6787 7.5860 7.5860 7.6651 7.6651 8.0659 8.0659 8.3366 8.3366 8.5062 8.5062 9.5510 9.5510 9.5770 9.5770 9.8079 9.8079 9.8333 9.8333 10.4782 10.4782 10.6043 10.6043 10.9638 10.9638 11.3487 11.3487 12.1910 12.1910 12.4081 12.4081 12.8255 12.8255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1084 ( 13030 PWs) bands (ev): -75.4724 -75.4724 -75.4724 -75.4724 -44.3082 -44.3082 -44.3082 -44.3082 -39.9652 -39.9652 -39.9652 -39.9652 -39.6998 -39.6998 -39.6998 -39.6998 -3.6336 -3.6336 -3.6035 -3.6035 -3.5263 -3.5263 -3.4787 -3.4787 -3.2191 -3.2191 -3.2102 -3.2102 -3.1918 -3.1918 -3.1905 -3.1905 -3.1578 -3.1578 -3.1220 -3.1220 -2.9889 -2.9889 -2.9714 -2.9714 -1.1241 -1.1241 -1.1194 -1.1194 -1.0660 -1.0660 -1.0514 -1.0514 -1.0220 -1.0220 -1.0175 -1.0175 -1.0101 -1.0101 -1.0028 -1.0028 -0.9760 -0.9760 -0.9474 -0.9474 -0.9196 -0.9196 -0.9098 -0.9098 2.3392 2.3392 2.7029 2.7029 4.1269 4.1269 4.5837 4.5837 4.7469 4.7469 4.8545 4.8545 5.0930 5.0930 5.1357 5.1357 5.3364 5.3364 5.3770 5.3770 5.7994 5.7994 5.8898 5.8898 6.0258 6.0258 6.2977 6.2977 6.3918 6.3918 6.4351 6.4351 6.6598 6.6598 6.6809 6.6809 6.7614 6.7614 7.1827 7.1827 7.8507 7.8507 8.1446 8.1446 8.3687 8.3687 8.4874 8.4874 9.4226 9.4226 9.4793 9.4793 10.0521 10.0521 10.1328 10.1328 10.8812 10.8812 11.0106 11.0106 11.2018 11.2018 11.3485 11.3485 11.6508 11.6508 11.9069 11.9069 12.2161 12.2161 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 0.0261 0.0261 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524 0.0000 ( 13058 PWs) bands (ev): -75.4725 -75.4725 -75.4724 -75.4724 -44.3082 -44.3082 -44.3082 -44.3082 -39.9652 -39.9652 -39.9652 -39.9652 -39.6998 -39.6998 -39.6998 -39.6998 -3.6621 -3.6621 -3.6265 -3.6265 -3.5623 -3.5623 -3.5024 -3.5024 -3.2154 -3.2154 -3.2131 -3.2131 -3.2056 -3.2056 -3.1957 -3.1957 -3.1201 -3.1201 -3.0524 -3.0524 -2.9753 -2.9753 -2.9598 -2.9598 -1.1179 -1.1179 -1.0936 -1.0936 -1.0666 -1.0666 -1.0540 -1.0540 -1.0348 -1.0348 -1.0191 -1.0191 -0.9990 -0.9990 -0.9791 -0.9791 -0.9699 -0.9699 -0.9283 -0.9283 -0.9081 -0.9081 -0.9010 -0.9010 2.4522 2.4522 3.3830 3.3830 3.5976 3.5976 4.0634 4.0634 4.6925 4.6925 4.7649 4.7649 4.9868 4.9868 5.0138 5.0138 5.0960 5.0960 5.3608 5.3608 5.7995 5.7995 5.8200 5.8200 5.9996 5.9996 6.0683 6.0683 6.3176 6.3176 6.4798 6.4798 6.6197 6.6197 6.6883 6.6883 6.9618 6.9618 7.2656 7.2656 7.5918 7.5918 8.1279 8.1279 8.2909 8.2909 8.3608 8.3608 9.1775 9.1775 9.9073 9.9073 10.3798 10.3798 10.6406 10.6406 11.0582 11.0582 11.0972 11.0972 11.4855 11.4855 11.7144 11.7144 12.1907 12.1907 12.5345 12.5345 12.7209 12.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1524 0.1084 ( 13076 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3082 -44.3082 -44.3082 -44.3082 -39.9652 -39.9652 -39.9652 -39.9652 -39.6998 -39.6998 -39.6998 -39.6998 -3.6523 -3.6523 -3.6330 -3.6330 -3.5527 -3.5527 -3.5212 -3.5212 -3.2163 -3.2163 -3.2151 -3.2151 -3.2034 -3.2034 -3.1986 -3.1986 -3.0972 -3.0972 -3.0597 -3.0597 -2.9778 -2.9778 -2.9638 -2.9638 -1.1105 -1.1105 -1.0993 -1.0993 -1.0633 -1.0633 -1.0525 -1.0525 -1.0350 -1.0350 -1.0198 -1.0198 -0.9963 -0.9963 -0.9865 -0.9865 -0.9614 -0.9614 -0.9317 -0.9317 -0.9136 -0.9136 -0.9027 -0.9027 2.5696 2.5696 2.9189 2.9189 4.0444 4.0444 4.1098 4.1098 4.7251 4.7251 4.8223 4.8223 4.9511 4.9511 5.0820 5.0820 5.1544 5.1544 5.3519 5.3519 5.6791 5.6791 5.7150 5.7150 5.7837 5.7837 5.8520 5.8520 6.4297 6.4297 6.4734 6.4734 6.6499 6.6499 6.6832 6.6832 7.1203 7.1203 7.4561 7.4561 7.5410 7.5410 8.0119 8.0119 8.1042 8.1042 8.2415 8.2415 9.5725 9.5725 10.1105 10.1105 10.2520 10.2520 10.7085 10.7085 11.1559 11.1559 11.3450 11.3450 11.4419 11.4419 11.7543 11.7543 11.9418 11.9418 12.1099 12.1099 13.1655 13.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3047 0.0000 ( 13072 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3082 -44.3082 -44.3082 -44.3082 -39.9652 -39.9652 -39.9652 -39.9652 -39.6998 -39.6998 -39.6998 -39.6998 -3.6694 -3.6694 -3.6694 -3.6694 -3.5598 -3.5598 -3.5598 -3.5598 -3.2147 -3.2147 -3.2147 -3.2147 -3.2041 -3.2041 -3.2041 -3.2041 -3.0364 -3.0364 -3.0364 -3.0364 -2.9596 -2.9596 -2.9596 -2.9596 -1.0841 -1.0841 -1.0841 -1.0841 -1.0718 -1.0718 -1.0718 -1.0718 -1.0139 -1.0139 -1.0139 -1.0139 -0.9945 -0.9945 -0.9945 -0.9945 -0.9346 -0.9346 -0.9346 -0.9346 -0.8889 -0.8889 -0.8889 -0.8889 3.1420 3.1420 3.1420 3.1420 3.7142 3.7142 3.7142 3.7142 4.5536 4.5536 4.5536 4.5536 4.7543 4.7543 4.7543 4.7543 5.1176 5.1176 5.1176 5.1176 5.7407 5.7407 5.7407 5.7407 5.8677 5.8677 5.8677 5.8677 6.4204 6.4204 6.4204 6.4204 6.6797 6.6797 6.6797 6.6797 7.4089 7.4089 7.4089 7.4089 7.5564 7.5564 7.5564 7.5564 8.1129 8.1129 8.1129 8.1129 9.8305 9.8305 9.8305 9.8305 10.6407 10.6407 10.6407 10.6407 11.7265 11.7265 11.7265 11.7265 12.0470 12.0470 12.0470 12.0470 12.8020 12.8020 12.8020 12.8020 14.1896 14.1896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3047 0.1084 ( 13116 PWs) bands (ev): -75.4725 -75.4725 -75.4725 -75.4725 -44.3082 -44.3082 -44.3082 -44.3082 -39.9652 -39.9652 -39.9652 -39.9652 -39.6998 -39.6998 -39.6998 -39.6998 -3.6635 -3.6635 -3.6635 -3.6635 -3.5682 -3.5682 -3.5682 -3.5682 -3.2130 -3.2130 -3.2130 -3.2130 -3.2080 -3.2080 -3.2080 -3.2080 -3.0149 -3.0149 -3.0149 -3.0149 -2.9766 -2.9766 -2.9766 -2.9766 -1.0831 -1.0831 -1.0831 -1.0831 -1.0668 -1.0668 -1.0668 -1.0668 -1.0184 -1.0184 -1.0184 -1.0184 -0.9989 -0.9989 -0.9989 -0.9989 -0.9220 -0.9220 -0.9220 -0.9220 -0.8996 -0.8996 -0.8996 -0.8996 3.2287 3.2287 3.2287 3.2287 3.5199 3.5199 3.5199 3.5199 4.7107 4.7107 4.7107 4.7107 4.7392 4.7392 4.7392 4.7392 5.2598 5.2598 5.2598 5.2598 5.5755 5.5755 5.5755 5.5755 5.9446 5.9446 5.9446 5.9446 6.3873 6.3873 6.3873 6.3873 6.6429 6.6429 6.6429 6.6429 7.3343 7.3343 7.3343 7.3343 7.5821 7.5821 7.5821 7.5821 7.9682 7.9682 7.9682 7.9682 10.0894 10.0894 10.0894 10.0894 10.7747 10.7747 10.7747 10.7747 11.6245 11.6245 11.6245 11.6245 12.0573 12.0573 12.0573 12.0573 12.9611 12.9611 12.9611 12.9611 13.7949 13.7949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.3733 ev ! total energy = -1068.41034101 Ry Harris-Foulkes estimate = -1068.41034102 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -472.04651053 Ry hartree contribution = 299.94115138 Ry xc contribution = -216.21695427 Ry ewald contribution = -680.08793413 Ry smearing contrib. (-TS) = -0.00009345 Ry convergence has been achieved in 20 iterations Writing output data file Tl2PdSe2.save init_run : 6.32s CPU 6.54s WALL ( 1 calls) electrons : 328.36s CPU 334.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.56s CPU 5.66s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 275.70s CPU 278.10s WALL ( 20 calls) sum_band : 48.54s CPU 50.71s WALL ( 20 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 21 calls) v_h : 0.05s CPU 0.06s WALL ( 21 calls) v_xc : 0.32s CPU 0.33s WALL ( 21 calls) newd : 3.44s CPU 5.28s WALL ( 21 calls) mix_rho : 0.24s CPU 0.23s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.45s WALL ( 984 calls) cegterg : 269.20s CPU 271.36s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.81s CPU 3.82s WALL ( 480 calls) addusdens : 2.17s CPU 3.89s WALL ( 20 calls) Called by *egterg: h_psi : 176.80s CPU 178.74s WALL ( 1611 calls) s_psi : 9.37s CPU 9.43s WALL ( 1611 calls) g_psi : 0.17s CPU 0.20s WALL ( 1107 calls) cdiaghg : 59.16s CPU 59.41s WALL ( 1587 calls) cegterg:over : 10.70s CPU 10.67s WALL ( 1107 calls) cegterg:upda : 6.50s CPU 6.45s WALL ( 1107 calls) cegterg:last : 3.58s CPU 3.52s WALL ( 488 calls) cdiaghg:chol : 2.35s CPU 2.28s WALL ( 1587 calls) cdiaghg:inve : 1.77s CPU 1.82s WALL ( 1587 calls) cdiaghg:para : 3.98s CPU 4.04s WALL ( 3174 calls) Called by h_psi: h_psi:vloc : 156.36s CPU 158.41s WALL ( 1611 calls) h_psi:vnl : 20.10s CPU 20.01s WALL ( 1611 calls) add_vuspsi : 9.89s CPU 9.84s WALL ( 1611 calls) General routines calbec : 14.66s CPU 14.63s WALL ( 2091 calls) fft : 0.94s CPU 0.96s WALL ( 635 calls) ffts : 0.09s CPU 0.10s WALL ( 164 calls) fftw : 183.87s CPU 185.77s WALL ( 719748 calls) interpolate : 0.36s CPU 0.37s WALL ( 164 calls) Parallel routines fft_scatter : 135.12s CPU 135.86s WALL ( 720547 calls) PWSCF : 5m49.91s CPU 7m10.55s WALL This run was terminated on: 9: 2:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=