Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:22 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 18 5 4070 1112 177 Max 45 19 6 4079 1143 190 Sum 1585 673 203 146611 40663 6619 bravais-lattice index = 14 lattice parameter (alat) = 6.3306 a.u. unit-cell volume = 964.2528 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.330582 celldm(2)= 1.152239 celldm(3)= 3.298507 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 1.152239 0.000000 ) a(3) = ( 0.000000 0.000000 3.298507 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.867876 -0.000000 ) b(3) = ( 0.000000 0.000000 0.303167 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1010558), wk = 0.0158730 k( 3) = ( 0.0000000 0.1446459 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1446459 0.1010558), wk = 0.0158730 k( 5) = ( 0.0000000 0.2892919 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2892919 0.1010558), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4339378 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4339378 0.1010558), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1010558), wk = 0.0317460 k( 11) = ( 0.1428571 0.1446459 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1446459 0.1010558), wk = 0.0317460 k( 13) = ( 0.1428571 0.2892919 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2892919 0.1010558), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4339378 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4339378 0.1010558), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1010558), wk = 0.0317460 k( 19) = ( 0.2857143 0.1446459 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1446459 0.1010558), wk = 0.0317460 k( 21) = ( 0.2857143 0.2892919 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2892919 0.1010558), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4339378 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4339378 0.1010558), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1010558), wk = 0.0317460 k( 27) = ( 0.4285714 0.1446459 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1446459 0.1010558), wk = 0.0317460 k( 29) = ( 0.4285714 0.2892919 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2892919 0.1010558), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4339378 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4339378 0.1010558), wk = 0.0317460 k( 33) = ( 0.0000000 0.1446459 -0.1010558), wk = 0.0158730 k( 34) = ( 0.0000000 0.2892919 -0.1010558), wk = 0.0158730 k( 35) = ( -0.1428571 0.1446459 -0.1010558), wk = 0.0317460 k( 36) = ( -0.1428571 0.2892919 -0.1010558), wk = 0.0317460 k( 37) = ( -0.2857143 0.1446459 -0.1010558), wk = 0.0317460 k( 38) = ( -0.2857143 0.2892919 -0.1010558), wk = 0.0317460 k( 39) = ( -0.4285714 0.1446459 -0.1010558), wk = 0.0317460 k( 40) = ( -0.4285714 0.2892919 -0.1010558), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 146611 G-vectors FFT dimensions: ( 45, 50, 144) Smooth grid: 40663 G-vectors FFT dimensions: ( 27, 32, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 298, 58) NL pseudopotentials 0.46 Mb ( 149, 204) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.03 Mb ( 4072) G-vector shells 0.02 Mb ( 1974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 298, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 1.10 Mb ( 9000, 8) Initial potential from superposition of free atoms starting charge 47.99963, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -268.74589325 Ry Harris-Foulkes estimate = -268.99095854 Ry estimated scf accuracy < 0.35754314 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 3.2 total cpu time spent up to now is 22.1 secs total energy = -268.73449577 Ry Harris-Foulkes estimate = -269.06412297 Ry estimated scf accuracy < 0.73376549 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 2.1 total cpu time spent up to now is 27.3 secs total energy = -268.88996428 Ry Harris-Foulkes estimate = -268.89496148 Ry estimated scf accuracy < 0.01378340 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 6.6 total cpu time spent up to now is 35.9 secs total energy = -268.89512613 Ry Harris-Foulkes estimate = -268.89564546 Ry estimated scf accuracy < 0.00121384 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 4.8 total cpu time spent up to now is 42.2 secs total energy = -268.89526758 Ry Harris-Foulkes estimate = -268.89530374 Ry estimated scf accuracy < 0.00007754 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.5 total cpu time spent up to now is 48.7 secs total energy = -268.89529568 Ry Harris-Foulkes estimate = -268.89530030 Ry estimated scf accuracy < 0.00001137 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs total energy = -268.89529725 Ry Harris-Foulkes estimate = -268.89529785 Ry estimated scf accuracy < 0.00000116 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 3.2 total cpu time spent up to now is 59.8 secs total energy = -268.89529762 Ry Harris-Foulkes estimate = -268.89529784 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5111 PWs) bands (ev): -11.3521 -11.3521 -11.1449 -11.1449 -10.5442 -10.5442 -10.2702 -10.2702 -1.6690 -1.6690 -1.1595 -1.1595 -0.9482 -0.9482 -0.8335 -0.8335 0.9818 0.9818 1.0792 1.0792 1.3808 1.3808 1.9777 1.9777 2.0930 2.0930 2.2052 2.2052 2.5442 2.5442 2.5923 2.5923 2.6884 2.6884 2.7818 2.7818 3.3244 3.3244 3.3825 3.3825 4.2313 4.2313 4.2883 4.2883 5.0897 5.0897 5.2596 5.2596 6.7924 6.7924 7.1066 7.1066 8.9104 8.9104 10.2975 10.2975 10.4083 10.4083 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 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 0.1011 ( 5073 PWs) bands (ev): -11.3109 -11.3109 -11.2106 -11.2106 -10.4620 -10.4620 -10.3284 -10.3284 -1.5508 -1.5508 -1.2926 -1.2926 -0.9320 -0.9320 -0.8813 -0.8813 0.9681 0.9681 1.0278 1.0278 1.6842 1.6842 2.0211 2.0211 2.0881 2.0881 2.2500 2.2500 2.2921 2.2921 2.4401 2.4401 2.7740 2.7740 2.7916 2.7916 3.3420 3.3420 3.3707 3.3707 4.2466 4.2466 4.2756 4.2756 5.1367 5.1367 5.2215 5.2215 6.8708 6.8708 7.0278 7.0278 9.1794 9.1794 9.8464 9.8464 10.5020 10.5020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1446-0.0000 ( 5070 PWs) bands (ev): -11.3021 -11.3021 -11.1199 -11.1199 -10.5144 -10.5144 -10.2766 -10.2766 -1.6318 -1.6318 -1.2076 -1.2076 -0.9423 -0.9423 -0.8526 -0.8526 0.8308 0.8308 0.9076 0.9076 1.6270 1.6270 1.7799 1.7799 1.9678 1.9678 2.0642 2.0642 2.1676 2.1676 2.4471 2.4471 2.7335 2.7335 2.8159 2.8159 3.4459 3.4459 3.4687 3.4687 4.3915 4.3915 4.4177 4.4177 5.1094 5.1094 5.2430 5.2430 6.8157 6.8157 7.0896 7.0896 9.1943 9.1943 10.2756 10.2756 10.8566 10.8567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1446 0.1011 ( 5082 PWs) bands (ev): -11.2650 -11.2650 -11.1763 -11.1763 -10.4443 -10.4443 -10.3278 -10.3278 -1.5341 -1.5341 -1.3211 -1.3211 -0.9279 -0.9279 -0.8866 -0.8866 0.8922 0.8922 0.9566 0.9566 1.5201 1.5201 1.7496 1.7496 2.0162 2.0162 2.1083 2.1083 2.1862 2.1862 2.4073 2.4073 2.7492 2.7492 2.7956 2.7956 3.4487 3.4487 3.4610 3.4610 4.3929 4.3929 4.4067 4.4067 5.1398 5.1398 5.2086 5.2086 6.8841 6.8841 7.0210 7.0210 9.4198 9.4198 9.9449 9.9449 10.9924 10.9924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893-0.0000 ( 5096 PWs) bands (ev): -11.1871 -11.1871 -11.0784 -11.0784 -10.4425 -10.4425 -10.3048 -10.3048 -1.5623 -1.5623 -1.3436 -1.3436 -0.9289 -0.9289 -0.8867 -0.8867 0.6651 0.6651 0.7459 0.7459 1.2328 1.2328 1.2684 1.2684 1.8789 1.8789 2.0845 2.0845 2.1752 2.1752 2.3105 2.3105 2.7425 2.7425 2.7925 2.7925 3.4719 3.4719 3.5060 3.5060 4.6750 4.6750 4.7313 4.7313 5.2164 5.2164 5.2775 5.2775 6.8816 6.8816 7.0421 7.0421 9.9232 9.9232 10.0582 10.0582 11.2214 11.2214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.1011 ( 5071 PWs) bands (ev): -11.1632 -11.1632 -11.1095 -11.1095 -10.4043 -10.4043 -10.3360 -10.3360 -1.5115 -1.5115 -1.4025 -1.4025 -0.9202 -0.9202 -0.8995 -0.8995 0.7652 0.7652 0.8283 0.8283 1.0672 1.0672 1.1461 1.1461 2.0000 2.0000 2.0917 2.0917 2.2150 2.2150 2.2996 2.2996 2.7405 2.7405 2.7687 2.7687 3.4792 3.4792 3.4968 3.4968 4.6792 4.6792 4.7081 4.7081 5.2291 5.2291 5.2604 5.2604 6.9219 6.9219 7.0021 7.0021 9.9687 9.9687 10.0621 10.0621 11.2712 11.2712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4339 0.0000 ( 5060 PWs) bands (ev): -11.0918 -11.0918 -11.0918 -11.0918 -10.3638 -10.3638 -10.3638 -10.3638 -1.4819 -1.4819 -1.4818 -1.4818 -0.9119 -0.9119 -0.9118 -0.9118 0.7115 0.7115 0.7115 0.7115 0.9283 0.9283 0.9283 0.9283 1.9983 1.9983 1.9984 1.9984 2.2510 2.2510 2.2510 2.2510 2.7591 2.7591 2.7593 2.7593 3.4797 3.4797 3.4799 3.4799 4.8531 4.8531 4.8533 4.8533 5.3314 5.3314 5.3315 5.3315 6.9684 6.9684 6.9685 6.9685 10.1902 10.1902 10.1902 10.1903 10.8949 10.8949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4339 0.1011 ( 5066 PWs) bands (ev): -11.0919 -11.0919 -11.0918 -11.0918 -10.3638 -10.3638 -10.3638 -10.3638 -1.4815 -1.4815 -1.4814 -1.4814 -0.9117 -0.9117 -0.9117 -0.9117 0.7177 0.7177 0.7177 0.7177 0.9086 0.9086 0.9086 0.9086 2.0225 2.0225 2.0225 2.0225 2.2604 2.2604 2.2605 2.2605 2.7456 2.7456 2.7457 2.7457 3.4769 3.4769 3.4771 3.4771 4.8367 4.8367 4.8369 4.8369 5.3348 5.3348 5.3350 5.3350 6.9687 6.9687 6.9688 6.9688 10.3644 10.3644 10.3645 10.3646 10.7225 10.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 5063 PWs) bands (ev): -11.2085 -11.2085 -11.0122 -11.0122 -10.5479 -10.5479 -10.3057 -10.3057 -1.3905 -1.3905 -1.0958 -1.0958 -0.9116 -0.9116 -0.7741 -0.7741 0.7056 0.7056 0.8882 0.8882 1.1818 1.1818 1.2607 1.2607 1.6687 1.6687 1.9778 1.9778 2.2718 2.2718 2.3061 2.3061 3.2937 3.2937 3.4589 3.4589 3.5773 3.5773 3.5846 3.5846 4.3727 4.3727 4.4408 4.4408 4.9197 4.9197 5.0741 5.0741 6.5554 6.5554 6.6085 6.6085 9.5610 9.5610 10.4549 10.4549 10.7590 10.7590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1011 ( 5066 PWs) bands (ev): -11.1703 -11.1703 -11.0760 -11.0760 -10.4727 -10.4727 -10.3555 -10.3555 -1.3293 -1.3293 -1.1762 -1.1762 -0.8854 -0.8854 -0.7843 -0.7843 0.7371 0.7371 0.8319 0.8319 1.1733 1.1733 1.2162 1.2162 1.8388 1.8388 2.0336 2.0336 2.1780 2.1780 2.2280 2.2280 3.3722 3.3722 3.4641 3.4641 3.5006 3.5006 3.6230 3.6230 4.3865 4.3865 4.4226 4.4226 4.9496 4.9496 5.0405 5.0405 6.5467 6.5467 6.5715 6.5715 9.7730 9.7730 10.2141 10.2141 10.9263 10.9263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1446-0.0000 ( 5073 PWs) bands (ev): -11.1599 -11.1599 -10.9873 -10.9873 -10.5204 -10.5204 -10.3103 -10.3103 -1.3562 -1.3562 -1.1011 -1.1011 -0.9162 -0.9162 -0.8162 -0.8162 0.7345 0.7345 0.8825 0.8825 1.0485 1.0485 1.0934 1.0934 1.7085 1.7085 1.7610 1.7610 1.9936 1.9936 2.2234 2.2234 3.3279 3.3279 3.5059 3.5059 3.5798 3.5798 3.6375 3.6375 4.5088 4.5088 4.5231 4.5231 4.9475 4.9475 5.0744 5.0744 6.5859 6.5859 6.6114 6.6114 9.7700 9.7700 10.4462 10.4462 11.1643 11.1643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1446 0.1011 ( 5075 PWs) bands (ev): -11.1255 -11.1255 -11.0420 -11.0420 -10.4564 -10.4564 -10.3542 -10.3542 -1.3068 -1.3068 -1.1726 -1.1726 -0.8996 -0.8996 -0.8130 -0.8130 0.7626 0.7626 0.8443 0.8443 1.0844 1.0844 1.1147 1.1147 1.6038 1.6038 1.6939 1.6939 2.1174 2.1174 2.2329 2.2329 3.3799 3.3799 3.4851 3.4851 3.5350 3.5350 3.6559 3.6559 4.5033 4.5033 4.5229 4.5229 4.9761 4.9761 5.0500 5.0500 6.5774 6.5774 6.5903 6.5903 9.9317 9.9317 10.2684 10.2684 11.3119 11.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2893-0.0000 ( 5071 PWs) bands (ev): -11.0481 -11.0481 -10.9453 -10.9453 -10.4552 -10.4552 -10.3337 -10.3337 -1.2989 -1.2989 -1.1424 -1.1424 -0.9364 -0.9364 -0.8851 -0.8851 0.7410 0.7410 0.8068 0.8068 0.8866 0.8866 0.9804 0.9804 1.2139 1.2139 1.2903 1.2903 2.0558 2.0558 2.1356 2.1356 3.3694 3.3694 3.5317 3.5317 3.6263 3.6263 3.7152 3.7152 4.6845 4.6845 4.7506 4.7506 5.0701 5.0701 5.1388 5.1388 6.6064 6.6064 6.6225 6.6225 10.2334 10.2334 10.3947 10.3947 11.3533 11.3535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2893 0.1011 ( 5076 PWs) bands (ev): -11.0259 -11.0259 -10.9752 -10.9752 -10.4207 -10.4207 -10.3606 -10.3606 -1.2710 -1.2710 -1.1855 -1.1855 -0.9313 -0.9313 -0.8763 -0.8763 0.7696 0.7696 0.8292 0.8292 0.9006 0.9006 0.9620 0.9620 1.1617 1.1617 1.2718 1.2718 2.0725 2.0725 2.1415 2.1415 3.4127 3.4127 3.4934 3.4934 3.6364 3.6364 3.7029 3.7029 4.6965 4.6965 4.7353 4.7353 5.0940 5.0940 5.1295 5.1295 6.5974 6.5974 6.6107 6.6107 10.2737 10.2737 10.3590 10.3590 11.4068 11.4078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4339 0.0000 ( 5066 PWs) bands (ev): -10.9563 -10.9563 -10.9562 -10.9562 -10.3853 -10.3853 -10.3852 -10.3852 -1.2520 -1.2520 -1.2194 -1.2194 -0.9490 -0.9490 -0.9009 -0.9009 0.7599 0.7599 0.7668 0.7668 0.8401 0.8401 0.8876 0.8876 1.0363 1.0363 1.0479 1.0479 2.0970 2.0970 2.0989 2.0989 3.4341 3.4341 3.4693 3.4693 3.6901 3.6901 3.7221 3.7221 4.7769 4.7769 4.8226 4.8226 5.2153 5.2153 5.2286 5.2286 6.6134 6.6134 6.6195 6.6195 10.4885 10.4885 10.5147 10.5147 10.8652 10.8652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4339 0.1011 ( 5062 PWs) bands (ev): -10.9563 -10.9563 -10.9562 -10.9562 -10.3853 -10.3853 -10.3852 -10.3852 -1.2424 -1.2424 -1.2259 -1.2259 -0.9388 -0.9388 -0.9145 -0.9145 0.6989 0.6989 0.7083 0.7083 0.8794 0.8794 0.8903 0.8903 1.1059 1.1059 1.1078 1.1078 2.0626 2.0626 2.0627 2.0627 3.4586 3.4586 3.4758 3.4758 3.6888 3.6888 3.7049 3.7049 4.7918 4.7918 4.8148 4.8148 5.2274 5.2274 5.2343 5.2343 6.5959 6.5959 6.5987 6.5987 10.5252 10.5252 10.5382 10.5382 10.8816 10.8816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5072 PWs) bands (ev): -10.8514 -10.8514 -10.6983 -10.6983 -10.5517 -10.5517 -10.3926 -10.3926 -1.0813 -1.0813 -0.9657 -0.9657 -0.7601 -0.7601 -0.6641 -0.6641 -0.4349 -0.4349 0.1011 0.1011 1.4052 1.4052 1.5378 1.5378 1.5598 1.5598 1.7053 1.7053 1.8087 1.8087 1.8742 1.8742 3.5223 3.5223 3.5916 3.5916 3.7663 3.7663 3.8916 3.8916 4.4805 4.4805 4.5594 4.5594 4.7262 4.7262 4.7556 4.7556 6.3414 6.3414 6.8802 6.8802 10.0623 10.0623 10.5356 10.5356 11.8037 11.8037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1011 ( 5074 PWs) bands (ev): -10.8249 -10.8249 -10.7552 -10.7552 -10.4934 -10.4934 -10.4206 -10.4206 -1.0439 -1.0439 -0.9203 -0.9203 -0.8718 -0.8718 -0.7349 -0.7349 -0.2537 -0.2537 0.0042 0.0042 1.4673 1.4673 1.5243 1.5243 1.5898 1.5898 1.6774 1.6774 1.8059 1.8059 1.8377 1.8377 3.5559 3.5559 3.5908 3.5908 3.7423 3.7423 3.8720 3.8720 4.4929 4.4929 4.5473 4.5473 4.7051 4.7051 4.7876 4.7876 6.4658 6.4658 6.7370 6.7370 10.1865 10.1865 10.4255 10.4256 11.7267 11.7267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1446-0.0000 ( 5079 PWs) bands (ev): -10.8082 -10.8082 -10.6738 -10.6738 -10.5296 -10.5296 -10.3917 -10.3917 -1.0608 -1.0608 -0.9190 -0.9190 -0.7613 -0.7613 -0.6517 -0.6517 -0.4002 -0.4002 0.0428 0.0428 1.1802 1.1802 1.2036 1.2036 1.4381 1.4381 1.7061 1.7061 1.8015 1.8015 1.9077 1.9077 3.5373 3.5373 3.6057 3.6057 3.7787 3.7787 3.8917 3.8917 4.5063 4.5063 4.5962 4.5962 4.8224 4.8224 4.8494 4.8494 6.3956 6.3956 6.8354 6.8354 10.1828 10.1828 10.4201 10.4201 11.7105 11.7105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1446 0.1011 ( 5071 PWs) bands (ev): -10.7844 -10.7844 -10.7225 -10.7225 -10.4800 -10.4800 -10.4163 -10.4163 -1.0219 -1.0219 -0.9015 -0.9015 -0.8339 -0.8339 -0.7111 -0.7111 -0.2568 -0.2568 -0.0384 -0.0384 1.1880 1.1880 1.2095 1.2095 1.5083 1.5083 1.6486 1.6486 1.8049 1.8049 1.8885 1.8885 3.5655 3.5655 3.6052 3.6052 3.7596 3.7596 3.8738 3.8738 4.5208 4.5208 4.5657 4.5657 4.8190 4.8190 4.8756 4.8756 6.5033 6.5033 6.7251 6.7251 10.2480 10.2480 10.3689 10.3689 11.7080 11.7080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2893-0.0000 ( 5086 PWs) bands (ev): -10.7081 -10.7081 -10.6282 -10.6282 -10.4809 -10.4809 -10.4017 -10.4017 -0.9988 -0.9988 -0.8286 -0.8286 -0.7874 -0.7874 -0.6504 -0.6504 -0.3233 -0.3233 -0.1103 -0.1103 0.7492 0.7492 0.7740 0.7740 1.4540 1.4540 1.4976 1.4976 1.6754 1.6754 1.8457 1.8457 3.6160 3.6160 3.7225 3.7225 3.8373 3.8373 3.9168 3.9168 4.6000 4.6000 4.6991 4.6991 5.0046 5.0046 5.0374 5.0374 6.4897 6.4897 6.7290 6.7290 10.0631 10.0631 10.4316 10.4316 10.7791 10.7791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2893 0.1011 ( 5089 PWs) bands (ev): -10.6926 -10.6926 -10.6542 -10.6542 -10.4551 -10.4551 -10.4170 -10.4170 -0.9647 -0.9647 -0.8682 -0.8682 -0.7737 -0.7737 -0.6899 -0.6899 -0.2567 -0.2567 -0.1443 -0.1443 0.7366 0.7366 0.7710 0.7710 1.4807 1.4807 1.5522 1.5522 1.6606 1.6606 1.7878 1.7878 3.6551 3.6551 3.7143 3.7143 3.8283 3.8283 3.9069 3.9069 4.6085 4.6085 4.6656 4.6656 5.0130 5.0130 5.0352 5.0352 6.5549 6.5549 6.6760 6.6760 10.1418 10.1418 10.3374 10.3374 10.9250 10.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4339 0.0000 ( 5110 PWs) bands (ev): -10.6278 -10.6278 -10.6278 -10.6278 -10.4350 -10.4350 -10.4346 -10.4346 -0.9089 -0.9089 -0.8966 -0.8966 -0.7158 -0.7158 -0.6943 -0.6943 -0.2530 -0.2530 -0.2442 -0.2442 0.5921 0.5921 0.5957 0.5957 1.4036 1.4036 1.4174 1.4174 1.6907 1.6907 1.7434 1.7434 3.6696 3.6696 3.7307 3.7307 3.8902 3.8902 3.9530 3.9530 4.6497 4.6497 4.7499 4.7499 5.1702 5.1702 5.1828 5.1828 6.5896 6.5896 6.6091 6.6091 9.9292 9.9292 9.9551 9.9551 10.8050 10.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4339 0.1011 ( 5094 PWs) bands (ev): -10.6278 -10.6278 -10.6278 -10.6278 -10.4349 -10.4349 -10.4347 -10.4347 -0.8990 -0.8990 -0.8920 -0.8920 -0.7279 -0.7279 -0.7167 -0.7167 -0.2294 -0.2294 -0.2253 -0.2253 0.5641 0.5641 0.5660 0.5660 1.4731 1.4731 1.4914 1.4914 1.6405 1.6405 1.6779 1.6779 3.7109 3.7109 3.7398 3.7398 3.8927 3.8927 3.9277 3.9277 4.6574 4.6574 4.7097 4.7097 5.1710 5.1710 5.1777 5.1777 6.5992 6.5992 6.6089 6.6089 10.0332 10.0332 10.0514 10.0514 10.6846 10.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5074 PWs) bands (ev): -10.5419 -10.5419 -10.5047 -10.5047 -10.4824 -10.4824 -10.4383 -10.4383 -1.7863 -1.7863 -1.6825 -1.6825 -0.6134 -0.6134 -0.0523 -0.0523 0.2874 0.2874 0.4570 0.4570 0.7291 0.7291 0.9211 0.9211 1.3702 1.3702 1.3786 1.3786 2.3473 2.3473 2.4277 2.4277 3.2150 3.2150 3.2629 3.2629 3.5406 3.5406 3.5949 3.5949 4.3394 4.3394 4.3912 4.3912 4.9033 4.9033 4.9391 4.9391 7.0109 7.0109 7.3447 7.3447 9.6948 9.6948 9.9937 9.9937 12.1914 12.1914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1011 ( 5068 PWs) bands (ev): -10.5364 -10.5364 -10.5198 -10.5198 -10.4655 -10.4655 -10.4456 -10.4456 -1.7639 -1.7639 -1.7119 -1.7119 -0.5122 -0.5122 -0.2520 -0.2520 0.3573 0.3573 0.5779 0.5779 0.6781 0.6781 0.8901 0.8901 1.3699 1.3699 1.3756 1.3756 2.3678 2.3678 2.4075 2.4075 3.2268 3.2268 3.2512 3.2512 3.5540 3.5540 3.5837 3.5837 4.3454 4.3454 4.3713 4.3713 4.9092 4.9092 4.9400 4.9400 7.0890 7.0890 7.2584 7.2584 9.8143 9.8143 9.9781 9.9781 11.9655 11.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1446-0.0000 ( 5083 PWs) bands (ev): -10.5362 -10.5362 -10.4890 -10.4890 -10.4547 -10.4547 -10.4019 -10.4019 -1.7327 -1.7327 -1.6425 -1.6425 -0.5794 -0.5794 -0.0905 -0.0905 0.3197 0.3197 0.4783 0.4783 0.6823 0.6823 0.8732 0.8732 1.0746 1.0746 1.0994 1.0994 2.3489 2.3489 2.4102 2.4102 3.2655 3.2655 3.3091 3.3091 3.5428 3.5428 3.5857 3.5857 4.4215 4.4215 4.4701 4.4701 4.9511 4.9511 4.9918 4.9918 7.0220 7.0220 7.3021 7.3021 9.7542 9.7542 9.9288 9.9288 11.8809 11.8809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1446 0.1011 ( 5075 PWs) bands (ev): -10.5286 -10.5286 -10.5077 -10.5077 -10.4346 -10.4346 -10.4109 -10.4109 -1.7134 -1.7134 -1.6681 -1.6681 -0.4860 -0.4860 -0.2533 -0.2533 0.3812 0.3812 0.5683 0.5683 0.6498 0.6498 0.8243 0.8243 1.0729 1.0729 1.1046 1.1046 2.3659 2.3659 2.3960 2.3960 3.2760 3.2760 3.2980 3.2980 3.5542 3.5542 3.5769 3.5769 4.4273 4.4273 4.4516 4.4516 4.9585 4.9585 4.9920 4.9920 7.0916 7.0916 7.2341 7.2341 9.8050 9.8050 9.8934 9.8934 11.7215 11.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2893-0.0000 ( 5089 PWs) bands (ev): -10.5065 -10.5065 -10.4786 -10.4786 -10.3774 -10.3774 -10.3455 -10.3455 -1.6235 -1.6235 -1.5708 -1.5708 -0.4801 -0.4801 -0.1966 -0.1966 0.3995 0.3995 0.4699 0.4699 0.4991 0.4991 0.6136 0.6136 0.7079 0.7079 0.8266 0.8266 2.2396 2.2396 2.2682 2.2682 3.3545 3.3545 3.3794 3.3794 3.5806 3.5806 3.5953 3.5953 4.6861 4.6861 4.7410 4.7410 5.0723 5.0723 5.1361 5.1361 7.0610 7.0610 7.2096 7.2096 9.6357 9.6357 9.8050 9.8050 10.3299 10.3299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2893 0.1011 ( 5104 PWs) bands (ev): -10.5007 -10.5007 -10.4870 -10.4870 -10.3680 -10.3680 -10.3523 -10.3523 -1.6113 -1.6113 -1.5847 -1.5847 -0.4225 -0.4225 -0.2839 -0.2839 0.4179 0.4179 0.5018 0.5018 0.5431 0.5431 0.6084 0.6084 0.6680 0.6680 0.8095 0.8095 2.2452 2.2452 2.2606 2.2606 3.3580 3.3580 3.3735 3.3735 3.5859 3.5859 3.5932 3.5932 4.6926 4.6926 4.7298 4.7298 5.0842 5.0842 5.1299 5.1299 7.0949 7.0949 7.1708 7.1708 9.6724 9.6724 9.7593 9.7593 10.4019 10.4019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4339 0.0000 ( 5106 PWs) bands (ev): -10.4802 -10.4802 -10.4800 -10.4800 -10.3301 -10.3301 -10.3292 -10.3292 -1.5574 -1.5574 -1.5509 -1.5509 -0.3520 -0.3520 -0.3248 -0.3248 0.3074 0.3074 0.3209 0.3209 0.5069 0.5069 0.5491 0.5491 0.6525 0.6525 0.7284 0.7284 2.1726 2.1726 2.1850 2.1850 3.3766 3.3766 3.3823 3.3823 3.6051 3.6051 3.6132 3.6132 4.8242 4.8242 4.8820 4.8820 5.2541 5.2541 5.3041 5.3041 7.1198 7.1198 7.1358 7.1358 9.3436 9.3436 9.3834 9.3834 9.9602 9.9602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4339 0.1011 ( 5118 PWs) bands (ev): -10.4802 -10.4802 -10.4801 -10.4801 -10.3299 -10.3299 -10.3295 -10.3295 -1.5543 -1.5543 -1.5511 -1.5511 -0.3601 -0.3601 -0.3469 -0.3469 0.3484 0.3484 0.3570 0.3570 0.5005 0.5005 0.5194 0.5194 0.6684 0.6684 0.7056 0.7056 2.1705 2.1705 2.1765 2.1765 3.3757 3.3757 3.3780 3.3780 3.6092 3.6092 3.6136 3.6136 4.8435 4.8435 4.8727 4.8727 5.2647 5.2647 5.2901 5.2901 7.1057 7.1057 7.1137 7.1137 9.4432 9.4432 9.4640 9.4640 9.9329 9.9329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1446-0.1011 ( 5082 PWs) bands (ev): -11.2650 -11.2650 -11.1763 -11.1763 -10.4443 -10.4443 -10.3278 -10.3278 -1.5341 -1.5341 -1.3211 -1.3211 -0.9279 -0.9279 -0.8866 -0.8866 0.8922 0.8922 0.9567 0.9567 1.5201 1.5201 1.7496 1.7496 2.0162 2.0162 2.1083 2.1083 2.1862 2.1862 2.4073 2.4073 2.7492 2.7492 2.7957 2.7957 3.4487 3.4487 3.4611 3.4611 4.3929 4.3929 4.4067 4.4067 5.1398 5.1398 5.2086 5.2086 6.8841 6.8841 7.0210 7.0210 9.4198 9.4198 9.9449 9.9449 10.9923 10.9924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893-0.1011 ( 5071 PWs) bands (ev): -11.1632 -11.1632 -11.1095 -11.1095 -10.4043 -10.4043 -10.3360 -10.3360 -1.5115 -1.5115 -1.4025 -1.4025 -0.9202 -0.9202 -0.8995 -0.8995 0.7652 0.7652 0.8283 0.8283 1.0672 1.0672 1.1462 1.1462 2.0000 2.0000 2.0917 2.0917 2.2150 2.2150 2.2996 2.2996 2.7406 2.7406 2.7686 2.7686 3.4792 3.4792 3.4968 3.4968 4.6792 4.6792 4.7081 4.7081 5.2291 5.2291 5.2604 5.2604 6.9219 6.9219 7.0021 7.0021 9.9687 9.9687 10.0620 10.0620 11.2712 11.2713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1446-0.1011 ( 5075 PWs) bands (ev): -11.1255 -11.1255 -11.0420 -11.0420 -10.4564 -10.4564 -10.3542 -10.3542 -1.3068 -1.3068 -1.1726 -1.1726 -0.8996 -0.8996 -0.8130 -0.8130 0.7626 0.7626 0.8443 0.8443 1.0844 1.0844 1.1147 1.1147 1.6038 1.6038 1.6939 1.6939 2.1174 2.1174 2.2329 2.2329 3.3799 3.3799 3.4851 3.4851 3.5349 3.5349 3.6559 3.6559 4.5033 4.5033 4.5229 4.5229 4.9761 4.9761 5.0500 5.0500 6.5774 6.5774 6.5903 6.5903 9.9317 9.9317 10.2684 10.2684 11.3119 11.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2893-0.1011 ( 5076 PWs) bands (ev): -11.0259 -11.0259 -10.9752 -10.9752 -10.4207 -10.4207 -10.3606 -10.3606 -1.2710 -1.2710 -1.1855 -1.1855 -0.9313 -0.9313 -0.8763 -0.8763 0.7696 0.7696 0.8292 0.8292 0.9006 0.9006 0.9620 0.9620 1.1617 1.1617 1.2718 1.2718 2.0725 2.0725 2.1415 2.1415 3.4127 3.4127 3.4934 3.4934 3.6364 3.6364 3.7029 3.7029 4.6965 4.6965 4.7353 4.7353 5.0939 5.0939 5.1295 5.1295 6.5973 6.5973 6.6107 6.6107 10.2737 10.2737 10.3590 10.3590 11.4068 11.4080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1446-0.1011 ( 5071 PWs) bands (ev): -10.7844 -10.7844 -10.7225 -10.7225 -10.4800 -10.4800 -10.4163 -10.4163 -1.0219 -1.0219 -0.9015 -0.9015 -0.8339 -0.8339 -0.7111 -0.7111 -0.2568 -0.2568 -0.0384 -0.0384 1.1880 1.1880 1.2095 1.2095 1.5083 1.5083 1.6486 1.6486 1.8049 1.8049 1.8884 1.8884 3.5654 3.5654 3.6053 3.6053 3.7596 3.7596 3.8738 3.8738 4.5208 4.5208 4.5657 4.5657 4.8190 4.8190 4.8756 4.8756 6.5033 6.5033 6.7251 6.7251 10.2481 10.2481 10.3689 10.3689 11.7080 11.7080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2893-0.1011 ( 5089 PWs) bands (ev): -10.6926 -10.6926 -10.6542 -10.6542 -10.4551 -10.4551 -10.4170 -10.4170 -0.9647 -0.9647 -0.8682 -0.8682 -0.7737 -0.7737 -0.6899 -0.6899 -0.2567 -0.2567 -0.1443 -0.1443 0.7367 0.7367 0.7710 0.7710 1.4807 1.4807 1.5523 1.5523 1.6606 1.6606 1.7878 1.7878 3.6551 3.6551 3.7143 3.7143 3.8282 3.8282 3.9069 3.9069 4.6085 4.6085 4.6656 4.6656 5.0131 5.0131 5.0351 5.0351 6.5549 6.5549 6.6759 6.6759 10.1418 10.1418 10.3374 10.3374 10.9250 10.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1446-0.1011 ( 5075 PWs) bands (ev): -10.5286 -10.5286 -10.5077 -10.5077 -10.4346 -10.4346 -10.4109 -10.4109 -1.7134 -1.7134 -1.6681 -1.6681 -0.4860 -0.4860 -0.2533 -0.2533 0.3812 0.3812 0.5683 0.5683 0.6498 0.6498 0.8243 0.8243 1.0729 1.0729 1.1046 1.1046 2.3659 2.3659 2.3960 2.3960 3.2760 3.2760 3.2980 3.2980 3.5542 3.5542 3.5769 3.5769 4.4273 4.4273 4.4516 4.4516 4.9585 4.9585 4.9920 4.9920 7.0916 7.0916 7.2341 7.2341 9.8050 9.8050 9.8934 9.8934 11.7215 11.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2893-0.1011 ( 5104 PWs) bands (ev): -10.5007 -10.5007 -10.4870 -10.4870 -10.3680 -10.3680 -10.3523 -10.3523 -1.6113 -1.6113 -1.5847 -1.5847 -0.4226 -0.4226 -0.2839 -0.2839 0.4179 0.4179 0.5018 0.5018 0.5431 0.5431 0.6084 0.6084 0.6680 0.6680 0.8095 0.8095 2.2452 2.2452 2.2606 2.2606 3.3580 3.3580 3.3735 3.3735 3.5859 3.5859 3.5932 3.5932 4.6926 4.6926 4.7298 4.7298 5.0842 5.0842 5.1299 5.1299 7.0948 7.0948 7.1709 7.1709 9.6724 9.6724 9.7593 9.7593 10.4019 10.4019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9504 ev ! total energy = -268.89529773 Ry Harris-Foulkes estimate = -268.89529773 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.02455302 Ry hartree contribution = 53.68038777 Ry xc contribution = -90.63959988 Ry ewald contribution = -183.91153259 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PtCl2.save init_run : 1.99s CPU 2.32s WALL ( 1 calls) electrons : 57.54s CPU 60.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.71s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 47.83s CPU 49.09s WALL ( 10 calls) sum_band : 8.36s CPU 9.06s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.32s CPU 2.05s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 840 calls) cegterg : 44.36s CPU 44.97s WALL ( 400 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.57s WALL ( 400 calls) addusdens : 0.79s CPU 1.42s WALL ( 10 calls) Called by *egterg: h_psi : 26.01s CPU 26.41s WALL ( 1808 calls) s_psi : 2.81s CPU 2.76s WALL ( 1808 calls) g_psi : 0.07s CPU 0.07s WALL ( 1368 calls) cdiaghg : 11.95s CPU 12.08s WALL ( 1728 calls) cegterg:over : 1.75s CPU 1.75s WALL ( 1368 calls) cegterg:upda : 1.40s CPU 1.49s WALL ( 1368 calls) cegterg:last : 0.47s CPU 0.46s WALL ( 400 calls) cdiaghg:chol : 0.74s CPU 0.71s WALL ( 1728 calls) cdiaghg:inve : 0.52s CPU 0.45s WALL ( 1728 calls) cdiaghg:para : 0.67s CPU 0.73s WALL ( 3456 calls) Called by h_psi: h_psi:vloc : 20.03s CPU 20.29s WALL ( 1808 calls) h_psi:vnl : 5.87s CPU 6.02s WALL ( 1808 calls) add_vuspsi : 3.12s CPU 3.23s WALL ( 1808 calls) General routines calbec : 3.63s CPU 3.68s WALL ( 2208 calls) fft : 0.22s CPU 0.20s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 21.53s CPU 21.66s WALL ( 310316 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 9.29s CPU 9.30s WALL ( 310700 calls) PWSCF : 1m 3.53s CPU 1m 8.95s WALL This run was terminated on: 16:59:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=