Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:48:38 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 100 43 11 5344 1515 217 Max 101 44 12 5351 1533 224 Sum 7243 3115 859 385045 109631 15933 bravais-lattice index = 14 lattice parameter (alat) = 13.8831 a.u. unit-cell volume = 1792.1660 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 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)= 13.883061 celldm(2)= 1.000000 celldm(3)= 0.773378 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.773378 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.293028 ) 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) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3232571), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6465142), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3232571), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6465142), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3232571), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6465142), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3232571), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6465142), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3232571), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 385045 G-vectors FFT dimensions: ( 108, 108, 80) Smooth grid: 109631 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 402, 160) NL pseudopotentials 0.88 Mb ( 201, 288) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5346) G-vector shells 0.02 Mb ( 2571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.93 Mb ( 402, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.41 Mb ( 288, 2, 160) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 133.99405, renormalised to 134.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 77.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 27.9 secs total energy = -1395.03661673 Ry Harris-Foulkes estimate = -1396.46887375 Ry estimated scf accuracy < 1.70838374 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 3.8 total cpu time spent up to now is 51.0 secs total energy = -1392.88126237 Ry Harris-Foulkes estimate = -1398.60981808 Ry estimated scf accuracy < 25.33761208 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 4.9 total cpu time spent up to now is 79.6 secs total energy = -1361.66991306 Ry Harris-Foulkes estimate = -1446.95682694 Ry estimated scf accuracy < 55125.42477526 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 5.8 total cpu time spent up to now is 100.7 secs total energy = -1396.08169124 Ry Harris-Foulkes estimate = -1395.99651993 Ry estimated scf accuracy < 0.54849157 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.9 total cpu time spent up to now is 116.1 secs total energy = -1396.12345067 Ry Harris-Foulkes estimate = -1396.13027072 Ry estimated scf accuracy < 0.26355352 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.1 total cpu time spent up to now is 129.5 secs total energy = -1396.13810979 Ry Harris-Foulkes estimate = -1396.13748160 Ry estimated scf accuracy < 0.19793387 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 1.0 total cpu time spent up to now is 143.4 secs total energy = -1396.13910175 Ry Harris-Foulkes estimate = -1396.13938062 Ry estimated scf accuracy < 0.16477016 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.1 secs total energy = -1396.13901211 Ry Harris-Foulkes estimate = -1396.13923728 Ry estimated scf accuracy < 0.14284701 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 171.4 secs total energy = -1396.13882746 Ry Harris-Foulkes estimate = -1396.13903402 Ry estimated scf accuracy < 0.12260846 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 185.1 secs total energy = -1396.13871148 Ry Harris-Foulkes estimate = -1396.13883849 Ry estimated scf accuracy < 0.10396409 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 1.0 total cpu time spent up to now is 198.3 secs total energy = -1396.13854446 Ry Harris-Foulkes estimate = -1396.13871641 Ry estimated scf accuracy < 0.09211241 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-05, avg # of iterations = 1.0 total cpu time spent up to now is 211.7 secs total energy = -1396.13692419 Ry Harris-Foulkes estimate = -1396.13855218 Ry estimated scf accuracy < 0.07695201 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 2.0 total cpu time spent up to now is 226.1 secs total energy = -1396.13772801 Ry Harris-Foulkes estimate = -1396.13772747 Ry estimated scf accuracy < 0.00000480 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 7.4 total cpu time spent up to now is 251.9 secs total energy = -1396.13772890 Ry Harris-Foulkes estimate = -1396.13772930 Ry estimated scf accuracy < 0.00000628 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 1.2 total cpu time spent up to now is 265.7 secs total energy = -1396.13772913 Ry Harris-Foulkes estimate = -1396.13772920 Ry estimated scf accuracy < 0.00000105 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 280.9 secs total energy = -1396.13772917 Ry Harris-Foulkes estimate = -1396.13772918 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 295.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13659 PWs) bands (ev): -75.2071 -75.2071 -74.7776 -74.7776 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6106 -43.6106 -43.6101 -43.6101 -43.6081 -43.6081 -39.5792 -39.5792 -39.5222 -39.5222 -39.2730 -39.2730 -39.2686 -39.2686 -39.2685 -39.2685 -38.9950 -38.9950 -38.9909 -38.9909 -38.9896 -38.9896 -4.2374 -4.2374 -3.0202 -3.0202 -2.9971 -2.9971 -2.9473 -2.9473 -2.9377 -2.9377 -2.7907 -2.7907 -2.2315 -2.2315 -2.2270 -2.2270 -2.1566 -2.1566 -2.1523 -2.1523 -0.1119 -0.1119 -0.1025 -0.1025 -0.0633 -0.0633 -0.0569 -0.0569 -0.0298 -0.0298 0.0057 0.0057 2.9369 2.9369 4.1427 4.1427 4.2219 4.2219 4.2280 4.2280 4.4636 4.4636 4.7576 4.7576 4.9024 4.9024 4.9362 4.9362 5.0963 5.0963 5.5723 5.5723 5.5819 5.5819 6.3484 6.3484 6.4104 6.4104 6.5578 6.5578 6.7306 6.7306 6.8684 6.8684 6.9019 6.9019 6.9333 6.9333 6.9948 6.9948 7.1946 7.1946 7.2929 7.2929 7.3165 7.3165 7.3216 7.3216 7.3263 7.3263 7.5123 7.5123 7.5685 7.5685 7.6268 7.6268 7.6470 7.6470 8.0587 8.0587 8.0652 8.0652 8.4751 8.4751 8.6529 8.6529 8.6621 8.6621 8.8341 8.8341 9.1379 9.1379 10.8747 10.8747 10.9678 10.9678 11.8848 11.8848 11.9693 11.9693 12.1821 12.1821 12.3573 12.3573 12.7084 12.7084 13.9451 13.9451 13.9907 13.9907 14.6708 14.6708 15.2779 15.2779 15.3458 15.3458 15.8335 15.8335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3233 ( 13664 PWs) bands (ev): -75.2071 -75.2071 -74.7777 -74.7777 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6106 -43.6106 -43.6101 -43.6101 -43.6081 -43.6081 -39.5792 -39.5792 -39.5222 -39.5222 -39.2730 -39.2730 -39.2686 -39.2686 -39.2685 -39.2685 -38.9950 -38.9950 -38.9909 -38.9909 -38.9896 -38.9896 -4.1342 -4.1342 -3.0555 -3.0555 -3.0469 -3.0469 -2.9159 -2.9159 -2.9082 -2.9082 -2.9030 -2.9030 -2.2204 -2.2204 -2.2021 -2.2021 -2.1677 -2.1677 -2.1624 -2.1624 -0.0999 -0.0999 -0.0890 -0.0890 -0.0494 -0.0494 -0.0485 -0.0485 -0.0423 -0.0423 -0.0061 -0.0061 3.1590 3.1590 3.7477 3.7477 4.1693 4.1693 4.1785 4.1785 4.4788 4.4788 4.9036 4.9036 4.9319 4.9319 5.0594 5.0594 5.3157 5.3157 5.4507 5.4507 5.4549 5.4549 5.9385 5.9385 5.9625 5.9625 5.9997 5.9997 6.7895 6.7895 6.8122 6.8122 6.8829 6.8829 6.9882 6.9882 7.0669 7.0669 7.2285 7.2285 7.2296 7.2296 7.3120 7.3120 7.3794 7.3794 7.3892 7.3892 7.5679 7.5679 7.7004 7.7004 7.7191 7.7191 7.9802 7.9802 8.0321 8.0321 8.3145 8.3145 8.5973 8.5973 8.6723 8.6723 8.6775 8.6775 8.9401 8.9401 10.2961 10.2961 10.9347 10.9347 11.1245 11.1245 11.8545 11.8545 11.8882 11.8882 11.9717 11.9717 12.0595 12.0595 13.4088 13.4088 13.6050 13.6050 14.1067 14.1067 14.2278 14.2278 14.7803 14.7803 15.2232 15.2232 15.4422 15.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6465 ( 13670 PWs) bands (ev): -75.2071 -75.2071 -74.7777 -74.7777 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6106 -43.6106 -43.6101 -43.6101 -43.6081 -43.6081 -39.5792 -39.5792 -39.5222 -39.5222 -39.2730 -39.2730 -39.2686 -39.2686 -39.2685 -39.2685 -38.9950 -38.9950 -38.9909 -38.9909 -38.9896 -38.9896 -4.0020 -4.0020 -3.0792 -3.0792 -3.0763 -3.0763 -3.0652 -3.0652 -2.9017 -2.9017 -2.8799 -2.8799 -2.2002 -2.2002 -2.1899 -2.1899 -2.1773 -2.1773 -2.1629 -2.1629 -0.0840 -0.0840 -0.0773 -0.0773 -0.0546 -0.0546 -0.0389 -0.0389 -0.0303 -0.0303 -0.0235 -0.0235 3.3079 3.3079 3.9189 3.9189 4.1097 4.1097 4.1224 4.1224 4.2091 4.2091 4.9043 4.9043 4.9269 4.9269 5.0269 5.0269 5.4250 5.4250 5.4402 5.4402 5.4487 5.4487 5.4666 5.4666 5.6228 5.6228 5.6612 5.6612 6.7851 6.7851 6.8149 6.8149 6.8731 6.8731 6.9894 6.9894 7.0771 7.0771 7.2331 7.2331 7.2455 7.2455 7.3115 7.3115 7.3948 7.3948 7.4075 7.4075 7.5914 7.5914 7.7926 7.7926 7.8583 7.8583 8.3338 8.3338 8.5179 8.5179 8.5278 8.5278 8.6332 8.6332 8.7786 8.7786 9.0313 9.0313 9.1003 9.1003 9.8339 9.8339 11.3210 11.3210 11.3458 11.3458 11.5668 11.5668 11.9535 11.9535 12.0337 12.0337 12.1482 12.1482 12.9789 12.9789 13.2397 13.2397 13.7865 13.7865 14.8580 14.8580 15.2234 15.2234 15.5874 15.5874 15.6370 15.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 13729 PWs) bands (ev): -75.2072 -75.2072 -74.7776 -74.7776 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6105 -43.6105 -43.6100 -43.6100 -43.6084 -43.6084 -39.5792 -39.5792 -39.5222 -39.5222 -39.2724 -39.2724 -39.2691 -39.2691 -39.2686 -39.2686 -38.9944 -38.9944 -38.9911 -38.9911 -38.9900 -38.9900 -4.1012 -4.1012 -3.2631 -3.2631 -3.1125 -3.1125 -2.9386 -2.9386 -2.8287 -2.8287 -2.7299 -2.7299 -2.2330 -2.2330 -2.2217 -2.2217 -2.1713 -2.1713 -2.1540 -2.1540 -0.1085 -0.1085 -0.0995 -0.0995 -0.0705 -0.0705 -0.0512 -0.0512 -0.0396 -0.0396 -0.0079 -0.0079 3.1670 3.1670 3.7890 3.7890 4.4546 4.4546 4.5273 4.5273 4.7034 4.7034 4.7827 4.7827 4.9866 4.9866 5.0284 5.0284 5.0993 5.0993 5.6001 5.6001 5.6597 5.6597 5.7574 5.7574 6.1167 6.1167 6.2172 6.2172 6.3388 6.3388 6.4538 6.4538 6.7412 6.7412 6.8181 6.8181 7.0041 7.0041 7.0514 7.0514 7.2293 7.2293 7.3198 7.3198 7.5433 7.5433 7.5886 7.5886 7.6510 7.6510 7.7913 7.7913 7.8917 7.8917 7.9467 7.9467 8.0967 8.0967 8.1378 8.1378 8.3191 8.3191 8.7400 8.7400 8.9766 8.9766 9.2354 9.2354 9.7918 9.7918 10.6577 10.6577 10.8260 10.8260 11.2662 11.2662 11.3551 11.3551 11.8287 11.8287 12.4339 12.4339 12.7081 12.7081 13.5571 13.5571 13.8191 13.8191 14.2737 14.2737 14.6154 14.6154 15.9222 15.9222 16.1256 16.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.3233 ( 13709 PWs) bands (ev): -75.2072 -75.2072 -74.7776 -74.7776 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6104 -43.6104 -43.6099 -43.6099 -43.6084 -43.6084 -39.5792 -39.5792 -39.5222 -39.5222 -39.2724 -39.2724 -39.2691 -39.2691 -39.2686 -39.2686 -38.9944 -38.9944 -38.9911 -38.9911 -38.9900 -38.9900 -4.0058 -4.0058 -3.1852 -3.1852 -3.1323 -3.1323 -3.0076 -3.0076 -2.8542 -2.8542 -2.8161 -2.8161 -2.2273 -2.2273 -2.2000 -2.2000 -2.1747 -2.1747 -2.1655 -2.1655 -0.0996 -0.0996 -0.0879 -0.0879 -0.0592 -0.0592 -0.0495 -0.0495 -0.0417 -0.0417 -0.0136 -0.0136 3.2644 3.2644 3.5937 3.5937 4.1846 4.1846 4.3958 4.3958 4.8977 4.8977 4.9350 4.9350 4.9511 4.9511 4.9864 4.9864 5.2960 5.2960 5.3519 5.3519 5.3952 5.3952 5.6478 5.6478 6.0917 6.0917 6.2961 6.2961 6.4524 6.4524 6.6105 6.6105 6.7621 6.7621 6.8205 6.8205 6.9192 6.9192 7.0805 7.0805 7.1979 7.1979 7.2494 7.2494 7.5204 7.5204 7.5975 7.5975 7.6534 7.6534 7.8230 7.8230 7.9069 7.9069 8.0482 8.0482 8.1215 8.1215 8.2483 8.2483 8.5383 8.5383 8.8809 8.8809 9.0614 9.0614 9.1491 9.1491 9.7866 9.7866 10.6912 10.6912 11.0017 11.0017 11.4612 11.4612 11.6151 11.6151 11.7770 11.7770 12.2576 12.2576 12.9470 12.9470 13.4039 13.4039 13.9212 13.9212 14.2361 14.2361 14.6669 14.6669 15.7482 15.7482 15.7662 15.7662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.6465 ( 13710 PWs) bands (ev): -75.2072 -75.2072 -74.7776 -74.7776 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6104 -43.6104 -43.6099 -43.6099 -43.6084 -43.6084 -39.5792 -39.5792 -39.5222 -39.5222 -39.2724 -39.2724 -39.2691 -39.2691 -39.2686 -39.2686 -38.9944 -38.9944 -38.9911 -38.9911 -38.9900 -38.9900 -3.8801 -3.8801 -3.2033 -3.2033 -3.0765 -3.0765 -3.0219 -3.0219 -2.9578 -2.9578 -2.8901 -2.8901 -2.2127 -2.2127 -2.1967 -2.1967 -2.1809 -2.1809 -2.1631 -2.1631 -0.0876 -0.0876 -0.0760 -0.0760 -0.0598 -0.0598 -0.0505 -0.0505 -0.0257 -0.0257 -0.0249 -0.0249 3.3123 3.3123 3.4083 3.4083 4.3039 4.3039 4.3516 4.3516 4.7320 4.7320 4.9190 4.9190 4.9506 4.9506 4.9881 4.9881 5.0867 5.0867 5.4246 5.4246 5.4364 5.4364 5.6012 5.6012 5.8566 5.8566 6.2578 6.2578 6.5442 6.5442 6.6611 6.6611 6.7113 6.7113 6.8274 6.8274 6.9191 6.9191 7.0708 7.0708 7.1994 7.1994 7.2323 7.2323 7.4018 7.4018 7.5011 7.5011 7.6017 7.6017 7.8850 7.8850 8.1955 8.1955 8.2295 8.2295 8.3732 8.3732 8.5416 8.5416 8.6915 8.6915 8.7757 8.7757 9.0621 9.0621 9.3463 9.3463 9.8540 9.8540 10.5756 10.5756 11.1077 11.1077 11.2743 11.2743 11.4749 11.4749 11.7298 11.7298 12.5067 12.5067 13.2543 13.2543 13.4560 13.4560 13.7256 13.7256 14.3461 14.3461 14.8183 14.8183 15.8558 15.8558 16.2034 16.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 13694 PWs) bands (ev): -75.2071 -75.2071 -74.7775 -74.7775 -74.7774 -74.7774 -74.7773 -74.7773 -44.0226 -44.0226 -43.6103 -43.6103 -43.6096 -43.6096 -43.6088 -43.6088 -39.5792 -39.5792 -39.5222 -39.5222 -39.2715 -39.2715 -39.2700 -39.2700 -39.2686 -39.2686 -38.9934 -38.9934 -38.9918 -38.9918 -38.9902 -38.9902 -3.8206 -3.8206 -3.6149 -3.6149 -3.1647 -3.1647 -2.9566 -2.9566 -2.7659 -2.7659 -2.6937 -2.6937 -2.2317 -2.2317 -2.2182 -2.2182 -2.1822 -2.1822 -2.1584 -2.1584 -0.1067 -0.1067 -0.0950 -0.0950 -0.0733 -0.0733 -0.0534 -0.0534 -0.0436 -0.0436 -0.0219 -0.0219 3.4943 3.4943 3.5943 3.5943 4.5933 4.5933 4.7450 4.7450 4.8752 4.8752 4.9735 4.9735 5.0484 5.0484 5.2259 5.2259 5.3781 5.3781 5.3837 5.3837 5.3990 5.3990 5.6146 5.6146 5.7901 5.7901 5.8323 5.8323 5.8925 5.8925 6.1597 6.1597 6.5848 6.5848 6.7453 6.7453 6.9437 6.9437 7.0009 7.0009 7.2055 7.2055 7.2535 7.2535 7.4676 7.4676 7.6443 7.6443 7.9244 7.9244 7.9506 7.9506 8.1236 8.1236 8.1569 8.1569 8.3123 8.3123 8.3208 8.3208 8.7536 8.7536 8.8823 8.8823 9.1642 9.1642 9.2808 9.2808 10.1744 10.1744 10.3971 10.3971 10.5452 10.5452 10.8262 10.8262 11.2120 11.2120 11.5268 11.5268 12.0912 12.0912 12.4753 12.4753 13.4921 13.4921 13.5347 13.5347 14.1639 14.1639 14.2939 14.2939 15.9501 15.9501 16.0288 16.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.3233 ( 13720 PWs) bands (ev): -75.2072 -75.2072 -74.7775 -74.7775 -74.7774 -74.7774 -74.7773 -74.7773 -44.0226 -44.0226 -43.6104 -43.6104 -43.6096 -43.6096 -43.6088 -43.6088 -39.5792 -39.5792 -39.5222 -39.5222 -39.2715 -39.2715 -39.2700 -39.2700 -39.2686 -39.2686 -38.9934 -38.9934 -38.9918 -38.9918 -38.9902 -38.9902 -3.7399 -3.7399 -3.5456 -3.5456 -3.1288 -3.1288 -2.9903 -2.9903 -2.8239 -2.8239 -2.8088 -2.8088 -2.2247 -2.2247 -2.2096 -2.2096 -2.1816 -2.1816 -2.1653 -2.1653 -0.0967 -0.0967 -0.0797 -0.0797 -0.0767 -0.0767 -0.0569 -0.0569 -0.0359 -0.0359 -0.0213 -0.0213 3.3306 3.3306 3.4021 3.4021 4.5994 4.5994 4.7100 4.7100 4.8671 4.8671 4.9322 4.9322 4.9506 4.9506 5.1771 5.1771 5.3616 5.3616 5.3838 5.3838 5.4785 5.4785 5.7450 5.7450 5.7657 5.7657 5.9572 5.9572 6.0459 6.0459 6.2094 6.2094 6.6451 6.6451 6.7524 6.7524 6.9356 6.9356 6.9867 6.9867 7.1624 7.1624 7.2264 7.2264 7.4763 7.4763 7.6933 7.6933 7.7594 7.7594 8.0803 8.0803 8.1775 8.1775 8.2192 8.2192 8.3820 8.3820 8.5503 8.5503 8.8484 8.8484 8.9256 8.9256 9.0125 9.0125 9.2307 9.2307 9.5404 9.5404 10.5416 10.5416 10.6303 10.6303 10.8887 10.8887 11.3130 11.3130 11.6253 11.6253 12.3245 12.3245 12.5791 12.5791 13.2932 13.2932 13.7018 13.7018 14.1860 14.1860 14.6578 14.6578 16.0945 16.0945 16.5272 16.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.6465 ( 13740 PWs) bands (ev): -75.2072 -75.2072 -74.7775 -74.7775 -74.7774 -74.7774 -74.7773 -74.7773 -44.0226 -44.0226 -43.6104 -43.6104 -43.6096 -43.6096 -43.6088 -43.6088 -39.5792 -39.5792 -39.5222 -39.5222 -39.2715 -39.2715 -39.2700 -39.2700 -39.2686 -39.2686 -38.9934 -38.9934 -38.9918 -38.9918 -38.9902 -38.9902 -3.6347 -3.6347 -3.4596 -3.4596 -3.0758 -3.0758 -3.0325 -3.0325 -2.9618 -2.9618 -2.8909 -2.8909 -2.2203 -2.2203 -2.2104 -2.2104 -2.1757 -2.1757 -2.1679 -2.1679 -0.0874 -0.0874 -0.0861 -0.0861 -0.0642 -0.0642 -0.0507 -0.0507 -0.0262 -0.0262 -0.0254 -0.0254 3.1899 3.1899 3.2474 3.2474 4.4657 4.4657 4.6843 4.6843 4.8294 4.8294 4.8669 4.8669 5.0830 5.0830 5.1710 5.1710 5.2595 5.2595 5.4369 5.4369 5.5728 5.5728 5.7533 5.7533 5.8111 5.8111 6.0806 6.0806 6.0850 6.0850 6.3671 6.3671 6.7456 6.7456 6.7525 6.7525 6.8856 6.8856 6.9360 6.9360 7.1082 7.1082 7.1720 7.1720 7.5125 7.5125 7.6646 7.6646 7.8527 7.8527 8.0083 8.0083 8.2826 8.2826 8.3280 8.3280 8.4268 8.4268 8.4747 8.4747 8.6839 8.6839 8.7168 8.7168 9.0960 9.0960 9.2968 9.2968 9.8456 9.8456 10.4864 10.4864 10.6008 10.6008 10.9711 10.9711 11.4355 11.4355 11.5015 11.5015 12.3107 12.3107 12.8075 12.8075 13.6518 13.6518 13.9726 13.9726 14.1086 14.1086 14.4635 14.4635 16.0869 16.0869 16.4630 16.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 13697 PWs) bands (ev): -75.2071 -75.2071 -74.7775 -74.7775 -74.7774 -74.7774 -74.7773 -74.7773 -44.0226 -44.0226 -43.6103 -43.6103 -43.6096 -43.6096 -43.6088 -43.6088 -39.5792 -39.5792 -39.5222 -39.5222 -39.2715 -39.2715 -39.2700 -39.2700 -39.2686 -39.2686 -38.9934 -38.9934 -38.9918 -38.9918 -38.9902 -38.9902 -3.8633 -3.8633 -3.4396 -3.4396 -3.3676 -3.3676 -2.8540 -2.8540 -2.8047 -2.8047 -2.6879 -2.6879 -2.2343 -2.2343 -2.2148 -2.2148 -2.1870 -2.1870 -2.1535 -2.1535 -0.1107 -0.1107 -0.0905 -0.0905 -0.0729 -0.0729 -0.0556 -0.0556 -0.0400 -0.0400 -0.0240 -0.0240 3.4799 3.4799 3.6526 3.6526 4.6711 4.6711 4.6859 4.6859 4.7781 4.7781 4.9648 4.9648 5.0172 5.0172 5.1334 5.1334 5.2150 5.2150 5.4347 5.4347 5.5045 5.5045 5.5759 5.5759 5.7147 5.7147 5.8858 5.8858 6.3212 6.3212 6.3817 6.3817 6.4366 6.4366 6.5866 6.5866 6.7952 6.7952 6.9967 6.9967 7.1681 7.1681 7.2818 7.2818 7.3850 7.3850 7.7318 7.7318 7.9794 7.9794 8.0713 8.0713 8.1505 8.1505 8.2294 8.2294 8.2741 8.2741 8.4188 8.4188 8.5147 8.5147 8.9637 8.9637 9.0395 9.0395 9.4105 9.4105 9.7037 9.7037 10.4528 10.4528 10.6495 10.6495 10.8466 10.8466 11.3246 11.3246 11.4218 11.4218 12.2872 12.2872 12.8236 12.8236 13.2258 13.2258 13.5188 13.5188 13.9163 13.9163 14.3232 14.3232 15.4796 15.4796 16.5667 16.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3233 ( 13730 PWs) bands (ev): -75.2072 -75.2072 -74.7775 -74.7775 -74.7774 -74.7774 -74.7773 -74.7773 -44.0226 -44.0226 -43.6104 -43.6104 -43.6096 -43.6096 -43.6088 -43.6088 -39.5792 -39.5792 -39.5222 -39.5222 -39.2715 -39.2715 -39.2700 -39.2700 -39.2686 -39.2686 -38.9934 -38.9934 -38.9918 -38.9918 -38.9902 -38.9902 -3.7782 -3.7782 -3.3842 -3.3842 -3.3244 -3.3244 -2.8957 -2.8957 -2.8519 -2.8519 -2.8037 -2.8037 -2.2267 -2.2267 -2.2041 -2.2041 -2.1835 -2.1835 -2.1660 -2.1660 -0.0964 -0.0964 -0.0831 -0.0831 -0.0695 -0.0695 -0.0590 -0.0590 -0.0378 -0.0378 -0.0214 -0.0214 3.3168 3.3168 3.4390 3.4390 4.5532 4.5532 4.7374 4.7374 4.8233 4.8233 4.8902 4.8902 4.9529 4.9529 5.1472 5.1472 5.3173 5.3173 5.4850 5.4850 5.5135 5.5135 5.6238 5.6238 5.8151 5.8151 5.9467 5.9467 6.3360 6.3360 6.4009 6.4009 6.4662 6.4662 6.6516 6.6516 6.8119 6.8119 6.9924 6.9924 7.1569 7.1569 7.1978 7.1978 7.3918 7.3918 7.5730 7.5730 8.0017 8.0017 8.1057 8.1057 8.1816 8.1816 8.3194 8.3194 8.4110 8.4110 8.5085 8.5085 8.6052 8.6052 8.7532 8.7532 9.1994 9.1994 9.4723 9.4723 9.5681 9.5681 10.5201 10.5201 10.6765 10.6765 10.8248 10.8248 11.1507 11.1507 11.4434 11.4434 12.4241 12.4241 12.8652 12.8652 13.3097 13.3097 13.7982 13.7982 13.8998 13.8998 14.4294 14.4294 16.2565 16.2565 16.7594 16.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.6465 ( 13718 PWs) bands (ev): -75.2072 -75.2072 -74.7775 -74.7775 -74.7774 -74.7774 -74.7773 -74.7773 -44.0226 -44.0226 -43.6103 -43.6103 -43.6096 -43.6096 -43.6088 -43.6088 -39.5792 -39.5792 -39.5222 -39.5222 -39.2715 -39.2715 -39.2700 -39.2700 -39.2686 -39.2686 -38.9934 -38.9934 -38.9918 -38.9918 -38.9902 -38.9902 -3.6681 -3.6681 -3.2997 -3.2997 -3.2889 -3.2889 -2.9669 -2.9669 -2.9244 -2.9244 -2.9072 -2.9072 -2.2223 -2.2223 -2.2090 -2.2090 -2.1764 -2.1764 -2.1665 -2.1665 -0.0961 -0.0961 -0.0751 -0.0751 -0.0653 -0.0653 -0.0501 -0.0501 -0.0336 -0.0336 -0.0196 -0.0196 3.2033 3.2033 3.2227 3.2227 4.5967 4.5967 4.7593 4.7593 4.7688 4.7688 4.7951 4.7951 4.9153 4.9153 5.2449 5.2449 5.3242 5.3242 5.3683 5.3683 5.4775 5.4775 5.8039 5.8039 5.8782 5.8782 6.0306 6.0306 6.3560 6.3560 6.4579 6.4579 6.5167 6.5167 6.7185 6.7185 6.8173 6.8173 6.9899 6.9899 7.0747 7.0747 7.1887 7.1887 7.2992 7.2992 7.5257 7.5257 8.0044 8.0044 8.1042 8.1042 8.2387 8.2387 8.3739 8.3739 8.4420 8.4420 8.5996 8.5996 8.7199 8.7199 8.8962 8.8962 9.0075 9.0075 9.3183 9.3183 9.6342 9.6342 10.3697 10.3697 10.7448 10.7448 11.0882 11.0882 11.3800 11.3800 11.4210 11.4210 12.4501 12.4501 12.8309 12.8309 13.3870 13.3870 13.8749 13.8749 14.1140 14.1140 14.3835 14.3835 16.7081 16.7081 16.7986 16.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0346 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.3233 ( 13709 PWs) bands (ev): -75.2072 -75.2072 -74.7776 -74.7776 -74.7773 -74.7773 -74.7773 -74.7773 -44.0226 -44.0226 -43.6104 -43.6104 -43.6099 -43.6099 -43.6084 -43.6084 -39.5792 -39.5792 -39.5222 -39.5222 -39.2724 -39.2724 -39.2691 -39.2691 -39.2686 -39.2686 -38.9944 -38.9944 -38.9911 -38.9911 -38.9900 -38.9900 -4.0028 -4.0028 -3.2675 -3.2675 -3.0401 -3.0401 -2.9472 -2.9472 -2.9184 -2.9184 -2.8240 -2.8240 -2.2272 -2.2272 -2.1952 -2.1952 -2.1864 -2.1864 -2.1596 -2.1596 -0.1005 -0.1005 -0.0872 -0.0872 -0.0597 -0.0597 -0.0507 -0.0507 -0.0410 -0.0410 -0.0126 -0.0126 3.2212 3.2212 3.5910 3.5910 4.3148 4.3148 4.4176 4.4176 4.7212 4.7212 4.9166 4.9166 4.9880 4.9880 5.0011 5.0011 5.2968 5.2968 5.4469 5.4469 5.5784 5.5784 5.7187 5.7187 5.7855 5.7855 6.2652 6.2652 6.4620 6.4620 6.5355 6.5355 6.7263 6.7263 6.8048 6.8048 6.9934 6.9934 7.0737 7.0737 7.1879 7.1879 7.3001 7.3001 7.3869 7.3869 7.4224 7.4224 7.5382 7.5382 7.9660 7.9660 8.0954 8.0954 8.1833 8.1833 8.2259 8.2259 8.2918 8.2918 8.5348 8.5348 8.7229 8.7229 9.0222 9.0222 9.1938 9.1938 10.0157 10.0157 10.6259 10.6259 11.0422 11.0422 11.1580 11.1580 11.4922 11.4922 11.8830 11.8830 12.3633 12.3633 13.1251 13.1251 13.2942 13.2942 13.7763 13.7763 14.2036 14.2036 14.6089 14.6089 15.4677 15.4677 16.0019 16.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3244 ev ! total energy = -1396.13772917 Ry Harris-Foulkes estimate = -1396.13772918 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.83659192 Ry hartree contribution = 457.78857784 Ry xc contribution = -226.56398993 Ry ewald contribution = -838.52567212 Ry smearing contrib. (-TS) = -0.00005304 Ry convergence has been achieved in 17 iterations Writing output data file TlPd2Se3.save init_run : 5.84s CPU 6.00s WALL ( 1 calls) electrons : 281.27s CPU 286.92s WALL ( 1 calls) Called by init_run: wfcinit : 4.88s CPU 4.91s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 236.32s CPU 237.84s WALL ( 17 calls) sum_band : 40.78s CPU 42.47s WALL ( 17 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 18 calls) v_h : 0.04s CPU 0.05s WALL ( 18 calls) v_xc : 0.46s CPU 0.46s WALL ( 18 calls) newd : 3.06s CPU 4.76s WALL ( 18 calls) mix_rho : 0.43s CPU 0.42s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.24s WALL ( 455 calls) cegterg : 232.95s CPU 234.33s WALL ( 221 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.89s WALL ( 221 calls) addusdens : 2.12s CPU 3.57s WALL ( 17 calls) Called by *egterg: h_psi : 151.14s CPU 152.39s WALL ( 790 calls) s_psi : 7.80s CPU 7.79s WALL ( 790 calls) g_psi : 0.13s CPU 0.12s WALL ( 556 calls) cdiaghg : 58.54s CPU 58.69s WALL ( 777 calls) cegterg:over : 7.74s CPU 7.75s WALL ( 556 calls) cegterg:upda : 4.17s CPU 4.19s WALL ( 556 calls) cegterg:last : 2.17s CPU 2.20s WALL ( 221 calls) cdiaghg:chol : 1.90s CPU 1.96s WALL ( 777 calls) cdiaghg:inve : 1.56s CPU 1.59s WALL ( 777 calls) cdiaghg:para : 4.74s CPU 4.75s WALL ( 1554 calls) Called by h_psi: h_psi:vloc : 137.99s CPU 139.18s WALL ( 790 calls) h_psi:vnl : 13.00s CPU 13.02s WALL ( 790 calls) add_vuspsi : 6.11s CPU 6.21s WALL ( 790 calls) General routines calbec : 9.73s CPU 9.64s WALL ( 1011 calls) fft : 1.64s CPU 1.61s WALL ( 542 calls) ffts : 0.14s CPU 0.12s WALL ( 140 calls) fftw : 163.00s CPU 164.24s WALL ( 395420 calls) interpolate : 0.53s CPU 0.52s WALL ( 140 calls) Parallel routines fft_scatter : 132.43s CPU 132.98s WALL ( 396102 calls) PWSCF : 4m59.98s CPU 5m 7.96s WALL This run was terminated on: 8:53:46 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=