Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:23 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 75 33 9 6244 1819 269 Max 77 34 10 6247 1852 273 Sum 5417 2389 671 449693 132175 19505 bravais-lattice index = 14 lattice parameter (alat) = 8.7829 a.u. unit-cell volume = 3137.9288 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.782879 celldm(2)= 2.119048 celldm(3)= 2.185705 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 2.119048 0.000000 ) a(3) = ( 0.000000 0.000000 2.185705 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.471910 -0.000000 ) b(3) = ( 0.000000 0.000000 0.457518 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1525061), wk = 0.0555556 k( 3) = ( 0.0000000 0.1573033 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1573033 0.1525061), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1525061), wk = 0.1111111 k( 7) = ( 0.2500000 0.1573033 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1573033 0.1525061), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1525061), wk = 0.0555556 k( 11) = ( -0.5000000 0.1573033 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1573033 0.1525061), wk = 0.0555556 k( 13) = ( 0.0000000 0.1573033 -0.1525061), wk = 0.0555556 k( 14) = ( -0.2500000 0.1573033 -0.1525061), wk = 0.1111111 k( 15) = ( 0.5000000 0.1573033 -0.1525061), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 449693 G-vectors FFT dimensions: ( 60, 125, 125) Smooth grid: 132175 G-vectors FFT dimensions: ( 40, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 480, 172) NL pseudopotentials 1.99 Mb ( 240, 544) Each V/rho on FFT grid 0.23 Mb ( 15000) Each G-vector array 0.05 Mb ( 6247) G-vector shells 0.02 Mb ( 3118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 480, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.86 Mb ( 544, 2, 172) Arrays for rho mixing 1.83 Mb ( 15000, 8) Initial potential from superposition of free atoms starting charge 143.99764, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 15.4 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 5.5 total cpu time spent up to now is 68.1 secs total energy = -953.02552906 Ry Harris-Foulkes estimate = -953.56201165 Ry estimated scf accuracy < 0.68495755 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.7 total cpu time spent up to now is 100.4 secs total energy = -953.06617709 Ry Harris-Foulkes estimate = -953.69192126 Ry estimated scf accuracy < 1.35356396 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.5 total cpu time spent up to now is 129.9 secs total energy = -953.35916076 Ry Harris-Foulkes estimate = -953.39680336 Ry estimated scf accuracy < 0.08429489 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 4.7 total cpu time spent up to now is 157.4 secs total energy = -953.37578466 Ry Harris-Foulkes estimate = -953.37842263 Ry estimated scf accuracy < 0.00508247 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 5.5 total cpu time spent up to now is 197.7 secs total energy = -953.37801605 Ry Harris-Foulkes estimate = -953.38013371 Ry estimated scf accuracy < 0.00505044 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 4.2 total cpu time spent up to now is 222.5 secs total energy = -953.37881478 Ry Harris-Foulkes estimate = -953.37895629 Ry estimated scf accuracy < 0.00032158 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 3.7 total cpu time spent up to now is 249.2 secs total energy = -953.37889078 Ry Harris-Foulkes estimate = -953.37890083 Ry estimated scf accuracy < 0.00002262 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.1 total cpu time spent up to now is 279.3 secs total energy = -953.37889739 Ry Harris-Foulkes estimate = -953.37889984 Ry estimated scf accuracy < 0.00000499 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 3.6 total cpu time spent up to now is 306.3 secs total energy = -953.37889876 Ry Harris-Foulkes estimate = -953.37889894 Ry estimated scf accuracy < 0.00000055 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.9 total cpu time spent up to now is 330.1 secs total energy = -953.37889887 Ry Harris-Foulkes estimate = -953.37889889 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 4.0 total cpu time spent up to now is 358.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16571 PWs) bands (ev): -8.0648 -8.0648 -7.6846 -7.6846 -7.6636 -7.6636 -7.2325 -7.2325 -6.4820 -6.4820 -6.4656 -6.4656 -6.1458 -6.1458 -6.0897 -6.0897 -2.8622 -2.8622 -2.3763 -2.3763 -2.3576 -2.3576 -2.0407 -2.0407 -1.9408 -1.9408 -1.9042 -1.9042 -1.8542 -1.8542 -1.8370 -1.8370 -1.4635 -1.4635 -0.9939 -0.9939 -0.9382 -0.9382 -0.5088 -0.5088 -0.4439 -0.4439 -0.4347 -0.4347 -0.3973 -0.3973 -0.1998 -0.1998 -0.0611 -0.0611 -0.0247 -0.0247 0.0371 0.0371 0.0850 0.0850 0.5846 0.5846 0.6625 0.6625 0.9570 0.9570 1.2563 1.2563 1.2674 1.2674 1.4408 1.4408 1.5322 1.5322 1.5683 1.5683 1.6950 1.6950 1.7018 1.7018 1.7936 1.7936 1.8288 1.8288 2.0756 2.0756 2.2166 2.2166 2.2233 2.2233 2.3677 2.3677 2.3708 2.3708 2.5670 2.5670 2.5688 2.5688 2.6128 2.6128 2.7681 2.7681 2.7844 2.7844 2.8249 2.8249 3.0116 3.0116 3.0418 3.0418 3.0998 3.0998 3.3964 3.3964 3.4113 3.4113 3.5256 3.5256 3.7973 3.7973 4.0810 4.0810 4.2679 4.2679 4.3493 4.3493 4.5808 4.5808 4.6605 4.6605 4.6804 4.6804 4.6823 4.6823 4.7712 4.7712 4.8696 4.8696 4.9356 4.9356 5.0379 5.0379 5.1154 5.1154 5.2375 5.2375 5.3960 5.3960 6.7532 6.7532 7.6483 7.6483 7.9120 7.9120 7.9316 7.9316 8.4896 8.4896 8.5813 8.5813 8.9905 8.9905 9.4988 9.4988 9.5352 9.5352 10.1490 10.1490 10.2719 10.2719 10.3220 10.3220 10.4544 10.4544 10.5790 10.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1525 ( 16548 PWs) bands (ev): -8.0115 -8.0115 -7.8681 -7.8681 -7.4716 -7.4716 -7.3030 -7.3030 -6.4767 -6.4767 -6.4685 -6.4685 -6.1286 -6.1286 -6.1008 -6.1008 -2.7829 -2.7829 -2.5891 -2.5891 -2.1799 -2.1799 -2.0682 -2.0682 -1.9387 -1.9387 -1.9105 -1.9105 -1.8539 -1.8539 -1.8435 -1.8435 -1.4062 -1.4062 -1.2313 -1.2313 -0.6908 -0.6908 -0.5165 -0.5165 -0.4748 -0.4748 -0.4546 -0.4546 -0.3531 -0.3531 -0.2517 -0.2517 -0.0539 -0.0539 -0.0351 -0.0351 0.0457 0.0457 0.0710 0.0710 0.6396 0.6396 0.7034 0.7034 0.9110 0.9110 1.0763 1.0763 1.3280 1.3280 1.4539 1.4539 1.5574 1.5574 1.6073 1.6073 1.6726 1.6726 1.7241 1.7241 1.7879 1.7879 1.8437 1.8437 2.0349 2.0349 2.1024 2.1024 2.2891 2.2891 2.3271 2.3271 2.4944 2.4944 2.5516 2.5516 2.6020 2.6020 2.6751 2.6751 2.7473 2.7473 2.7846 2.7846 2.8181 2.8181 2.9402 2.9402 3.0595 3.0595 3.0716 3.0716 3.3704 3.3704 3.4357 3.4357 3.5754 3.5754 3.8297 3.8297 4.0170 4.0170 4.1804 4.1804 4.3274 4.3274 4.4218 4.4218 4.5817 4.5817 4.7263 4.7263 4.7770 4.7770 4.8376 4.8376 4.8767 4.8767 4.9653 4.9653 5.0546 5.0546 5.1270 5.1270 5.1871 5.1871 5.3433 5.3433 7.3331 7.3331 7.6284 7.6284 8.0117 8.0117 8.2444 8.2444 8.3372 8.3372 8.6930 8.6930 8.7414 8.7414 9.0748 9.0748 9.3864 9.3864 9.7896 9.7896 10.3727 10.3727 10.5697 10.5697 10.7221 10.7221 10.8688 10.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1573-0.0000 ( 16542 PWs) bands (ev): -8.0522 -8.0522 -7.6834 -7.6834 -7.6805 -7.6805 -7.2381 -7.2381 -6.4725 -6.4725 -6.4636 -6.4636 -6.1463 -6.1463 -6.0939 -6.0939 -2.8603 -2.8603 -2.3695 -2.3695 -2.3510 -2.3510 -2.0469 -2.0469 -1.9403 -1.9403 -1.9048 -1.9048 -1.8548 -1.8548 -1.8363 -1.8363 -1.4536 -1.4536 -0.9983 -0.9983 -0.9343 -0.9343 -0.5043 -0.5043 -0.4463 -0.4463 -0.4404 -0.4404 -0.4002 -0.4002 -0.2069 -0.2069 -0.0617 -0.0617 -0.0184 -0.0184 0.0354 0.0354 0.0879 0.0879 0.6456 0.6456 0.6700 0.6700 0.9310 0.9310 1.2188 1.2188 1.3178 1.3178 1.4249 1.4249 1.5065 1.5065 1.5650 1.5650 1.6003 1.6003 1.7555 1.7555 1.7906 1.7906 1.9612 1.9612 2.0143 2.0143 2.2061 2.2061 2.2590 2.2590 2.3440 2.3440 2.3974 2.3974 2.5168 2.5168 2.5484 2.5484 2.6043 2.6043 2.6888 2.6888 2.7615 2.7615 2.8119 2.8119 2.9313 2.9313 3.0344 3.0344 3.1363 3.1363 3.3763 3.3763 3.5376 3.5376 3.6998 3.6998 3.8173 3.8173 3.9374 3.9374 4.1087 4.1087 4.2191 4.2191 4.3949 4.3949 4.5231 4.5231 4.6814 4.6814 4.8063 4.8063 4.8814 4.8814 4.9424 4.9424 5.0162 5.0162 5.0403 5.0403 5.1317 5.1317 5.2581 5.2581 5.4456 5.4456 7.3058 7.3058 7.6999 7.6999 8.1047 8.1047 8.1754 8.1754 8.5115 8.5115 8.6318 8.6318 8.8562 8.8562 9.0236 9.0236 9.1953 9.1953 9.8313 9.8313 10.2419 10.2419 10.4816 10.4816 10.5389 10.5389 10.8620 10.8620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1573 0.1525 ( 16554 PWs) bands (ev): -8.0016 -8.0016 -7.8658 -7.8658 -7.4854 -7.4854 -7.3134 -7.3134 -6.4676 -6.4676 -6.4627 -6.4627 -6.1297 -6.1297 -6.1037 -6.1037 -2.7816 -2.7816 -2.5859 -2.5859 -2.1758 -2.1758 -2.0714 -2.0714 -1.9386 -1.9386 -1.9110 -1.9110 -1.8538 -1.8538 -1.8432 -1.8432 -1.3989 -1.3989 -1.2306 -1.2306 -0.6879 -0.6879 -0.5168 -0.5168 -0.4739 -0.4739 -0.4522 -0.4522 -0.3559 -0.3559 -0.2532 -0.2532 -0.0547 -0.0547 -0.0324 -0.0324 0.0473 0.0473 0.0737 0.0737 0.6765 0.6765 0.7233 0.7233 0.9185 0.9185 1.1075 1.1075 1.2865 1.2865 1.4118 1.4118 1.5064 1.5064 1.5907 1.5907 1.6440 1.6440 1.7403 1.7403 1.7877 1.7877 1.9442 1.9442 2.0524 2.0524 2.1420 2.1420 2.2493 2.2493 2.3256 2.3256 2.4502 2.4502 2.5037 2.5037 2.5827 2.5827 2.6474 2.6474 2.7139 2.7139 2.7571 2.7571 2.8180 2.8180 2.9243 2.9243 3.0577 3.0577 3.1142 3.1142 3.3185 3.3185 3.3823 3.3823 3.6825 3.6825 3.9072 3.9072 3.9598 3.9598 4.1839 4.1839 4.2947 4.2947 4.3517 4.3517 4.4148 4.4148 4.6461 4.6461 4.7980 4.7980 4.8153 4.8153 4.8868 4.8868 5.0214 5.0214 5.1096 5.1096 5.2191 5.2191 5.3049 5.3049 5.4212 5.4212 7.6600 7.6600 7.8630 7.8630 8.0089 8.0089 8.2763 8.2763 8.4973 8.4973 8.6195 8.6195 8.7618 8.7618 8.8811 8.8811 9.4059 9.4059 9.6686 9.6686 10.3338 10.3338 10.6068 10.6068 10.6759 10.6759 10.8450 10.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 16523 PWs) bands (ev): -8.0085 -8.0085 -7.6390 -7.6390 -7.6174 -7.6174 -7.1803 -7.1803 -6.4534 -6.4534 -6.4243 -6.4243 -6.0920 -6.0920 -6.0592 -6.0592 -2.8602 -2.8602 -2.3584 -2.3584 -2.3381 -2.3381 -2.0338 -2.0338 -1.9455 -1.9455 -1.8919 -1.8919 -1.8589 -1.8589 -1.8052 -1.8052 -1.4514 -1.4514 -0.9756 -0.9756 -0.9158 -0.9158 -0.5141 -0.5141 -0.4527 -0.4527 -0.4299 -0.4299 -0.4017 -0.4017 -0.1754 -0.1754 -0.0427 -0.0427 -0.0090 -0.0090 0.0565 0.0565 0.1196 0.1196 0.6786 0.6786 0.8611 0.8611 0.9611 0.9611 1.1285 1.1285 1.2859 1.2859 1.3201 1.3201 1.4150 1.4150 1.4916 1.4916 1.7576 1.7576 1.8190 1.8190 1.8425 1.8425 1.9933 1.9933 2.0655 2.0655 2.1766 2.1766 2.2353 2.2353 2.3292 2.3292 2.3989 2.3989 2.4082 2.4082 2.5066 2.5066 2.6444 2.6444 2.7485 2.7485 2.7799 2.7799 2.8546 2.8546 2.9146 2.9146 3.0250 3.0250 3.1396 3.1396 3.2216 3.2216 3.3478 3.3478 3.3941 3.3941 3.4936 3.4936 3.5934 3.5934 3.6981 3.6981 3.8609 3.8609 3.9796 3.9796 4.2683 4.2683 4.3002 4.3002 4.3206 4.3206 4.6077 4.6077 4.7665 4.7665 4.8224 4.8224 4.9042 4.9042 4.9686 4.9686 4.9805 4.9805 5.1897 5.1897 7.6764 7.6764 7.9469 7.9469 8.1003 8.1003 8.1663 8.1663 8.7804 8.7804 9.0177 9.0177 9.2399 9.2399 9.6444 9.6444 9.7998 9.7998 10.2041 10.2041 10.2522 10.2522 10.5880 10.5880 10.8672 10.8672 10.9178 10.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1525 ( 16526 PWs) bands (ev): -7.9583 -7.9583 -7.8207 -7.8207 -7.4216 -7.4216 -7.2505 -7.2505 -6.4458 -6.4458 -6.4311 -6.4311 -6.0819 -6.0819 -6.0656 -6.0656 -2.7782 -2.7782 -2.5778 -2.5778 -2.1634 -2.1634 -2.0616 -2.0616 -1.9413 -1.9413 -1.9024 -1.9024 -1.8443 -1.8443 -1.8168 -1.8168 -1.3920 -1.3920 -1.2126 -1.2126 -0.6708 -0.6708 -0.5133 -0.5133 -0.4766 -0.4766 -0.4514 -0.4514 -0.3586 -0.3586 -0.2360 -0.2360 -0.0399 -0.0399 -0.0206 -0.0206 0.0557 0.0557 0.1122 0.1122 0.7338 0.7338 0.8526 0.8526 1.0040 1.0040 1.0770 1.0770 1.2681 1.2681 1.2893 1.2893 1.4449 1.4449 1.5065 1.5065 1.7449 1.7449 1.7700 1.7700 1.9300 1.9300 2.0094 2.0094 2.0994 2.0994 2.1132 2.1132 2.1848 2.1848 2.2348 2.2348 2.3704 2.3704 2.4541 2.4541 2.5801 2.5801 2.6621 2.6621 2.7480 2.7480 2.8244 2.8244 2.8668 2.8668 2.9413 2.9413 3.0134 3.0134 3.0958 3.0958 3.2091 3.2091 3.2949 3.2949 3.4311 3.4311 3.4552 3.4552 3.5542 3.5542 3.7036 3.7036 3.7308 3.7308 3.9527 3.9527 4.0820 4.0820 4.2387 4.2387 4.4654 4.4654 4.7150 4.7150 4.7569 4.7569 4.8077 4.8077 4.9262 4.9262 5.0288 5.0288 5.1751 5.1751 5.3039 5.3039 7.7928 7.7928 7.9501 7.9501 8.0320 8.0320 8.1060 8.1060 8.8852 8.8852 9.0332 9.0332 9.3016 9.3016 9.5278 9.5278 9.6440 9.6440 9.9245 9.9245 10.3655 10.3655 10.6201 10.6201 10.7364 10.7364 10.8677 10.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1573-0.0000 ( 16551 PWs) bands (ev): -8.0004 -8.0004 -7.6356 -7.6356 -7.6296 -7.6296 -7.1851 -7.1851 -6.4478 -6.4478 -6.4236 -6.4236 -6.0929 -6.0929 -6.0611 -6.0611 -2.8586 -2.8586 -2.3549 -2.3549 -2.3337 -2.3337 -2.0360 -2.0360 -1.9462 -1.9462 -1.8924 -1.8924 -1.8575 -1.8575 -1.8057 -1.8057 -1.4451 -1.4451 -0.9762 -0.9762 -0.9094 -0.9094 -0.5074 -0.5074 -0.4532 -0.4532 -0.4384 -0.4384 -0.4003 -0.4003 -0.1744 -0.1744 -0.0520 -0.0520 -0.0025 -0.0025 0.0558 0.0558 0.1192 0.1192 0.7411 0.7411 0.8546 0.8546 0.9615 0.9615 1.1130 1.1130 1.2272 1.2272 1.3218 1.3218 1.4167 1.4167 1.4922 1.4922 1.7444 1.7444 1.8236 1.8236 1.8750 1.8750 2.0104 2.0104 2.0437 2.0437 2.1809 2.1809 2.2234 2.2234 2.3026 2.3026 2.4107 2.4107 2.4405 2.4405 2.5090 2.5090 2.6374 2.6374 2.7484 2.7484 2.8095 2.8095 2.8336 2.8336 2.9351 2.9351 2.9905 2.9905 3.0982 3.0982 3.1877 3.1877 3.3160 3.3160 3.3777 3.3777 3.5273 3.5273 3.6315 3.6315 3.6567 3.6567 3.8022 3.8022 3.9913 3.9913 4.0844 4.0844 4.2194 4.2194 4.3319 4.3319 4.6290 4.6290 4.7302 4.7302 4.8913 4.8913 4.9499 4.9499 5.0549 5.0549 5.1065 5.1065 5.2642 5.2642 7.8433 7.8433 7.9829 7.9829 8.1118 8.1118 8.1793 8.1793 9.0218 9.0218 9.1559 9.1559 9.3486 9.3486 9.6034 9.6034 9.7590 9.7590 9.9499 9.9499 10.4037 10.4037 10.5313 10.5313 10.7656 10.7656 10.9312 10.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1573 0.1525 ( 16543 PWs) bands (ev): -7.9519 -7.9519 -7.8189 -7.8189 -7.4300 -7.4300 -7.2575 -7.2575 -6.4405 -6.4405 -6.4280 -6.4280 -6.0830 -6.0830 -6.0672 -6.0672 -2.7768 -2.7768 -2.5755 -2.5755 -2.1605 -2.1605 -2.0619 -2.0619 -1.9425 -1.9425 -1.9029 -1.9029 -1.8438 -1.8438 -1.8171 -1.8171 -1.3863 -1.3863 -1.2091 -1.2091 -0.6660 -0.6660 -0.5131 -0.5131 -0.4756 -0.4756 -0.4467 -0.4467 -0.3620 -0.3620 -0.2367 -0.2367 -0.0435 -0.0435 -0.0196 -0.0196 0.0573 0.0573 0.1121 0.1121 0.7708 0.7708 0.8545 0.8545 1.0174 1.0174 1.0978 1.0978 1.2162 1.2162 1.2729 1.2729 1.4447 1.4447 1.5046 1.5046 1.7618 1.7618 1.8106 1.8106 1.8883 1.8883 1.9482 1.9482 2.0179 2.0179 2.1249 2.1249 2.2541 2.2541 2.2967 2.2967 2.3894 2.3894 2.4832 2.4832 2.5736 2.5736 2.6422 2.6422 2.7416 2.7416 2.8428 2.8428 2.8566 2.8566 2.9535 2.9535 2.9915 2.9915 3.0674 3.0674 3.1558 3.1558 3.2379 3.2379 3.2938 3.2938 3.3732 3.3732 3.4550 3.4550 3.6084 3.6084 3.9197 3.9197 4.0894 4.0894 4.2259 4.2259 4.3362 4.3362 4.4710 4.4710 4.6356 4.6356 4.7180 4.7180 4.8066 4.8066 4.9404 4.9404 5.0391 5.0391 5.1401 5.1401 5.2485 5.2485 7.9602 7.9602 8.0480 8.0480 8.2190 8.2190 8.2325 8.2325 9.1513 9.1513 9.2533 9.2533 9.3991 9.3991 9.5272 9.5272 9.6926 9.6926 9.8487 9.8487 10.2475 10.2475 10.4442 10.4442 10.6053 10.6053 10.7452 10.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16478 PWs) bands (ev): -7.9503 -7.9503 -7.5924 -7.5924 -7.5700 -7.5700 -7.1268 -7.1268 -6.4248 -6.4248 -6.3826 -6.3826 -6.0358 -6.0358 -6.0275 -6.0275 -2.8587 -2.8587 -2.3304 -2.3304 -2.3255 -2.3255 -2.0339 -2.0339 -1.9505 -1.9505 -1.8795 -1.8795 -1.8747 -1.8747 -1.7597 -1.7597 -1.4425 -1.4425 -0.9529 -0.9529 -0.8938 -0.8938 -0.5379 -0.5379 -0.4581 -0.4581 -0.4453 -0.4453 -0.3754 -0.3754 -0.1970 -0.1970 -0.0383 -0.0383 0.0118 0.0118 0.0935 0.0935 0.1978 0.1978 0.7793 0.7793 0.7825 0.7825 1.0567 1.0567 1.2337 1.2337 1.2849 1.2849 1.3774 1.3774 1.4967 1.4967 1.6467 1.6467 1.7285 1.7285 1.7571 1.7571 1.8664 1.8664 1.9313 1.9313 1.9653 1.9653 1.9974 1.9974 2.2530 2.2530 2.3076 2.3076 2.3235 2.3235 2.4897 2.4897 2.5654 2.5654 2.6788 2.6788 2.7395 2.7395 2.7578 2.7578 2.7768 2.7768 2.8144 2.8144 2.8335 2.8335 2.8907 2.8907 2.9034 2.9034 3.0505 3.0505 3.1172 3.1172 3.2708 3.2708 3.2846 3.2846 3.4279 3.4279 3.5788 3.5788 3.6888 3.6888 3.7650 3.7650 4.0163 4.0163 4.3899 4.3899 4.4351 4.4351 4.5551 4.5551 4.7776 4.7776 4.9691 4.9691 4.9841 4.9841 5.1011 5.1011 5.2889 5.2889 7.6906 7.6906 7.8743 7.8743 8.0693 8.0693 8.2553 8.2553 8.4707 8.4707 8.6185 8.6185 9.5814 9.5814 9.7691 9.7691 9.9870 9.9870 10.2384 10.2384 10.2398 10.2398 10.4770 10.4770 10.5877 10.5877 11.3227 11.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1525 ( 16502 PWs) bands (ev): -7.9035 -7.9035 -7.7722 -7.7722 -7.3702 -7.3702 -7.1964 -7.1964 -6.4144 -6.4144 -6.3933 -6.3933 -6.0338 -6.0338 -6.0296 -6.0296 -2.7735 -2.7735 -2.5656 -2.5656 -2.1462 -2.1462 -2.0571 -2.0571 -1.9384 -1.9384 -1.9063 -1.9063 -1.8339 -1.8339 -1.7835 -1.7835 -1.3779 -1.3779 -1.1959 -1.1959 -0.6368 -0.6368 -0.5245 -0.5245 -0.4752 -0.4752 -0.4372 -0.4372 -0.3548 -0.3548 -0.2307 -0.2307 -0.0423 -0.0423 -0.0036 -0.0036 0.0993 0.0993 0.1463 0.1463 0.8198 0.8198 0.8562 0.8562 1.0454 1.0454 1.1296 1.1296 1.2161 1.2161 1.2719 1.2719 1.4480 1.4480 1.5752 1.5752 1.7926 1.7926 1.8390 1.8390 1.8958 1.8958 1.9361 1.9361 1.9590 1.9590 2.0088 2.0088 2.2643 2.2643 2.2744 2.2744 2.3997 2.3997 2.4936 2.4936 2.5429 2.5429 2.5877 2.5877 2.7254 2.7254 2.7544 2.7544 2.7898 2.7898 2.8223 2.8223 2.8434 2.8434 2.8706 2.8706 3.0141 3.0141 3.0753 3.0753 3.1187 3.1187 3.1234 3.1234 3.3219 3.3219 3.5698 3.5698 3.6158 3.6158 3.8930 3.8930 4.0443 4.0443 4.0808 4.0808 4.3019 4.3019 4.3744 4.3744 4.4626 4.4626 4.6640 4.6640 4.8017 4.8017 4.8692 4.8692 5.0098 5.0098 5.1528 5.1528 7.7511 7.7511 8.0634 8.0634 8.1571 8.1571 8.4204 8.4204 8.5084 8.5084 8.8925 8.8925 9.2861 9.2861 10.0163 10.0163 10.1830 10.1830 10.2646 10.2646 10.4343 10.4343 10.6199 10.6199 10.6531 10.6531 10.7986 10.7986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1573 0.0000 ( 16506 PWs) bands (ev): -7.9473 -7.9473 -7.5897 -7.5897 -7.5739 -7.5739 -7.1306 -7.1306 -6.4239 -6.4239 -6.3827 -6.3827 -6.0371 -6.0371 -6.0272 -6.0272 -2.8573 -2.8573 -2.3327 -2.3327 -2.3215 -2.3215 -2.0307 -2.0307 -1.9536 -1.9536 -1.8805 -1.8805 -1.8725 -1.8725 -1.7604 -1.7604 -1.4393 -1.4393 -0.9508 -0.9508 -0.8831 -0.8831 -0.5246 -0.5246 -0.4612 -0.4612 -0.4520 -0.4520 -0.3741 -0.3741 -0.1929 -0.1929 -0.0363 -0.0363 0.0106 0.0106 0.0885 0.0885 0.1986 0.1986 0.7898 0.7898 0.8570 0.8570 0.9550 0.9550 1.2646 1.2646 1.2997 1.2997 1.3834 1.3834 1.4858 1.4858 1.6532 1.6532 1.7063 1.7063 1.7827 1.7827 1.8553 1.8553 1.8941 1.8941 1.9207 1.9207 1.9550 1.9550 2.2342 2.2342 2.2869 2.2869 2.3757 2.3757 2.3988 2.3988 2.5187 2.5187 2.6615 2.6615 2.7204 2.7204 2.7657 2.7657 2.7719 2.7719 2.8172 2.8172 2.8862 2.8862 2.8996 2.8996 2.9497 2.9497 3.0309 3.0309 3.0954 3.0954 3.2079 3.2079 3.2914 3.2914 3.5922 3.5922 3.6844 3.6844 3.7454 3.7454 4.0039 4.0039 4.1910 4.1910 4.2574 4.2574 4.4155 4.4155 4.5407 4.5407 4.6390 4.6390 4.7801 4.7801 4.8717 4.8717 4.9845 4.9845 5.1508 5.1508 7.8636 7.8636 8.1056 8.1056 8.3524 8.3524 8.5210 8.5210 8.5682 8.5682 8.9117 8.9117 9.5793 9.5793 9.7190 9.7190 9.7642 9.7642 9.8975 9.8975 10.2547 10.2547 10.7018 10.7018 10.7644 10.7644 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1573 0.1525 ( 16484 PWs) bands (ev): -7.9009 -7.9009 -7.7709 -7.7709 -7.3727 -7.3727 -7.1998 -7.1998 -6.4137 -6.4137 -6.3931 -6.3931 -6.0347 -6.0347 -6.0297 -6.0297 -2.7721 -2.7721 -2.5644 -2.5644 -2.1449 -2.1449 -2.0546 -2.0546 -1.9410 -1.9410 -1.9059 -1.9059 -1.8340 -1.8340 -1.7840 -1.7840 -1.3733 -1.3733 -1.1896 -1.1896 -0.6320 -0.6320 -0.5196 -0.5196 -0.4759 -0.4759 -0.4327 -0.4327 -0.3576 -0.3576 -0.2277 -0.2277 -0.0434 -0.0434 -0.0045 -0.0045 0.0953 0.0953 0.1457 0.1457 0.8321 0.8321 0.8802 0.8802 0.9930 0.9930 1.1169 1.1169 1.2259 1.2259 1.2707 1.2707 1.4814 1.4814 1.5777 1.5777 1.8050 1.8050 1.8263 1.8263 1.8902 1.8902 1.9218 1.9218 1.9385 1.9385 1.9818 1.9818 2.2540 2.2540 2.2882 2.2882 2.4265 2.4265 2.4408 2.4408 2.5304 2.5304 2.6309 2.6309 2.7085 2.7085 2.7581 2.7581 2.7895 2.7895 2.8115 2.8115 2.8571 2.8571 2.8898 2.8898 2.9852 2.9852 3.0182 3.0182 3.1205 3.1205 3.2320 3.2320 3.3967 3.3967 3.5543 3.5543 3.6206 3.6206 3.8787 3.8787 3.9343 3.9343 4.0835 4.0835 4.1912 4.1912 4.3918 4.3918 4.5139 4.5139 4.5694 4.5694 4.6923 4.6923 4.9257 4.9257 5.1346 5.1346 5.1819 5.1819 7.8309 7.8309 7.9522 7.9522 8.3057 8.3057 8.5135 8.5135 8.9688 8.9688 9.0767 9.0767 9.3839 9.3839 9.7825 9.7825 9.9667 9.9667 10.1500 10.1500 10.2865 10.2865 10.6048 10.6048 10.7801 10.7801 10.9451 10.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1573-0.1525 ( 16554 PWs) bands (ev): -8.0016 -8.0016 -7.8658 -7.8658 -7.4854 -7.4854 -7.3134 -7.3134 -6.4676 -6.4676 -6.4627 -6.4627 -6.1297 -6.1297 -6.1037 -6.1037 -2.7816 -2.7816 -2.5859 -2.5859 -2.1758 -2.1758 -2.0714 -2.0714 -1.9386 -1.9386 -1.9110 -1.9110 -1.8538 -1.8538 -1.8432 -1.8432 -1.3989 -1.3989 -1.2306 -1.2306 -0.6879 -0.6879 -0.5168 -0.5168 -0.4739 -0.4739 -0.4522 -0.4522 -0.3559 -0.3559 -0.2532 -0.2532 -0.0547 -0.0547 -0.0324 -0.0324 0.0473 0.0473 0.0737 0.0737 0.6765 0.6765 0.7233 0.7233 0.9185 0.9185 1.1075 1.1075 1.2865 1.2865 1.4118 1.4118 1.5064 1.5064 1.5907 1.5907 1.6440 1.6440 1.7403 1.7403 1.7877 1.7877 1.9442 1.9442 2.0524 2.0524 2.1420 2.1420 2.2493 2.2493 2.3256 2.3256 2.4502 2.4502 2.5037 2.5037 2.5827 2.5827 2.6474 2.6474 2.7139 2.7139 2.7571 2.7571 2.8180 2.8180 2.9243 2.9243 3.0577 3.0577 3.1142 3.1142 3.3185 3.3185 3.3823 3.3823 3.6825 3.6825 3.9072 3.9072 3.9598 3.9598 4.1839 4.1839 4.2947 4.2947 4.3517 4.3517 4.4148 4.4148 4.6461 4.6461 4.7980 4.7980 4.8153 4.8153 4.8868 4.8868 5.0214 5.0214 5.1096 5.1096 5.2191 5.2191 5.3049 5.3049 5.4212 5.4212 7.6600 7.6600 7.8630 7.8630 8.0089 8.0089 8.2763 8.2763 8.4973 8.4973 8.6194 8.6194 8.7618 8.7618 8.8811 8.8811 9.4059 9.4059 9.6686 9.6686 10.3338 10.3338 10.6068 10.6068 10.6759 10.6759 10.8451 10.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1573-0.1525 ( 16543 PWs) bands (ev): -7.9519 -7.9519 -7.8189 -7.8189 -7.4300 -7.4300 -7.2575 -7.2575 -6.4405 -6.4405 -6.4280 -6.4280 -6.0830 -6.0830 -6.0672 -6.0672 -2.7768 -2.7768 -2.5755 -2.5755 -2.1605 -2.1605 -2.0619 -2.0619 -1.9425 -1.9425 -1.9029 -1.9029 -1.8438 -1.8438 -1.8171 -1.8171 -1.3863 -1.3863 -1.2091 -1.2091 -0.6660 -0.6660 -0.5131 -0.5131 -0.4756 -0.4756 -0.4467 -0.4467 -0.3620 -0.3620 -0.2367 -0.2367 -0.0435 -0.0435 -0.0196 -0.0196 0.0573 0.0573 0.1121 0.1121 0.7708 0.7708 0.8545 0.8545 1.0174 1.0174 1.0978 1.0978 1.2162 1.2162 1.2729 1.2729 1.4447 1.4447 1.5046 1.5046 1.7618 1.7618 1.8106 1.8106 1.8883 1.8883 1.9482 1.9482 2.0179 2.0179 2.1249 2.1249 2.2541 2.2541 2.2967 2.2967 2.3894 2.3894 2.4832 2.4832 2.5736 2.5736 2.6422 2.6422 2.7416 2.7416 2.8428 2.8428 2.8566 2.8566 2.9535 2.9535 2.9915 2.9915 3.0674 3.0674 3.1558 3.1558 3.2379 3.2379 3.2938 3.2938 3.3732 3.3732 3.4550 3.4550 3.6084 3.6084 3.9197 3.9197 4.0894 4.0894 4.2259 4.2259 4.3362 4.3362 4.4710 4.4710 4.6356 4.6356 4.7180 4.7180 4.8066 4.8066 4.9404 4.9404 5.0391 5.0391 5.1401 5.1401 5.2485 5.2485 7.9602 7.9602 8.0480 8.0480 8.2190 8.2190 8.2325 8.2325 9.1513 9.1513 9.2533 9.2533 9.3991 9.3991 9.5272 9.5272 9.6926 9.6926 9.8487 9.8487 10.2475 10.2475 10.4442 10.4442 10.6053 10.6053 10.7452 10.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1573-0.1525 ( 16484 PWs) bands (ev): -7.9009 -7.9009 -7.7709 -7.7709 -7.3727 -7.3727 -7.1998 -7.1998 -6.4137 -6.4137 -6.3931 -6.3931 -6.0347 -6.0347 -6.0297 -6.0297 -2.7721 -2.7721 -2.5644 -2.5644 -2.1449 -2.1449 -2.0546 -2.0546 -1.9410 -1.9410 -1.9059 -1.9059 -1.8340 -1.8340 -1.7840 -1.7840 -1.3733 -1.3733 -1.1896 -1.1896 -0.6320 -0.6320 -0.5196 -0.5196 -0.4759 -0.4759 -0.4327 -0.4327 -0.3576 -0.3576 -0.2277 -0.2277 -0.0434 -0.0434 -0.0045 -0.0045 0.0953 0.0953 0.1457 0.1457 0.8321 0.8321 0.8802 0.8802 0.9930 0.9930 1.1169 1.1169 1.2259 1.2259 1.2707 1.2707 1.4814 1.4814 1.5777 1.5777 1.8050 1.8050 1.8263 1.8263 1.8902 1.8902 1.9218 1.9218 1.9385 1.9385 1.9818 1.9818 2.2540 2.2540 2.2882 2.2882 2.4265 2.4265 2.4408 2.4408 2.5304 2.5304 2.6309 2.6309 2.7085 2.7085 2.7581 2.7581 2.7895 2.7895 2.8115 2.8115 2.8571 2.8571 2.8898 2.8898 2.9852 2.9852 3.0182 3.0182 3.1205 3.1205 3.2320 3.2320 3.3967 3.3967 3.5543 3.5543 3.6206 3.6206 3.8787 3.8787 3.9343 3.9343 4.0835 4.0835 4.1912 4.1912 4.3918 4.3918 4.5139 4.5139 4.5694 4.5694 4.6923 4.6923 4.9257 4.9257 5.1346 5.1346 5.1819 5.1819 7.8309 7.8309 7.9522 7.9522 8.3057 8.3057 8.5135 8.5135 8.9688 8.9688 9.0767 9.0767 9.3839 9.3839 9.7825 9.7825 9.9667 9.9667 10.1500 10.1500 10.2865 10.2865 10.6048 10.6048 10.7801 10.7801 10.9451 10.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8819 ev ! total energy = -953.37889888 Ry Harris-Foulkes estimate = -953.37889889 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -268.01938187 Ry hartree contribution = 235.82889835 Ry xc contribution = -300.82799184 Ry ewald contribution = -620.36042352 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AgHgSI.save init_run : 15.49s CPU 9.82s WALL ( 1 calls) electrons : 458.54s CPU 342.76s WALL ( 1 calls) Called by init_run: wfcinit : 12.32s CPU 7.77s WALL ( 1 calls) potinit : 0.37s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 354.87s CPU 287.86s WALL ( 12 calls) sum_band : 89.33s CPU 46.51s WALL ( 12 calls) v_of_rho : 0.70s CPU 0.37s WALL ( 12 calls) v_h : 0.04s CPU 0.03s WALL ( 12 calls) v_xc : 0.66s CPU 0.34s WALL ( 12 calls) newd : 13.58s CPU 7.82s WALL ( 12 calls) mix_rho : 0.64s CPU 0.36s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.48s WALL ( 375 calls) cegterg : 340.77s CPU 280.57s WALL ( 180 calls) Called by sum_band: sum_band:bec : 11.81s CPU 6.02s WALL ( 180 calls) addusdens : 8.68s CPU 4.99s WALL ( 12 calls) Called by *egterg: h_psi : 225.75s CPU 162.93s WALL ( 969 calls) s_psi : 19.56s CPU 19.16s WALL ( 969 calls) g_psi : 0.16s CPU 0.18s WALL ( 774 calls) cdiaghg : 75.30s CPU 75.63s WALL ( 939 calls) cegterg:over : 11.68s CPU 11.67s WALL ( 774 calls) cegterg:upda : 8.20s CPU 8.27s WALL ( 774 calls) cegterg:last : 2.77s CPU 2.72s WALL ( 180 calls) cdiaghg:chol : 3.04s CPU 3.14s WALL ( 939 calls) cdiaghg:inve : 2.60s CPU 2.54s WALL ( 939 calls) cdiaghg:para : 5.67s CPU 5.83s WALL ( 1878 calls) Called by h_psi: h_psi:vloc : 189.20s CPU 130.64s WALL ( 969 calls) h_psi:vnl : 36.14s CPU 31.95s WALL ( 969 calls) add_vuspsi : 17.04s CPU 15.72s WALL ( 969 calls) General routines calbec : 32.40s CPU 23.01s WALL ( 1149 calls) fft : 2.40s CPU 1.24s WALL ( 366 calls) ffts : 0.22s CPU 0.12s WALL ( 96 calls) fftw : 232.61s CPU 151.24s WALL ( 423020 calls) interpolate : 0.59s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 159.74s CPU 111.57s WALL ( 423482 calls) PWSCF : 8m 8.90s CPU 6m11.05s WALL This run was terminated on: 13: 7:34 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=