Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:37 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 153 72 20 9373 3022 446 Max 154 73 21 9379 3052 449 Sum 5531 2611 741 337521 109293 16107 bravais-lattice index = 14 lattice parameter (alat) = 13.8054 a.u. unit-cell volume = 2289.3870 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.805428 celldm(2)= 1.000000 celldm(3)= 1.166242 celldm(4)= 0.433573 celldm(5)= 0.433573 celldm(6)= 0.508521 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.508521 0.861050 0.000000 ) a(3) = ( 0.505651 0.288621 1.010512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.590583 -0.331710 ) b(2) = ( 0.000000 1.161373 -0.331710 ) b(3) = ( 0.000000 0.000000 0.989597 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3298658), wk = 0.0416667 k( 3) = ( 0.0000000 0.2903433 -0.0829275), wk = 0.0416667 k( 4) = ( 0.0000000 0.2903433 0.2469384), wk = 0.0416667 k( 5) = ( 0.0000000 0.2903433 -0.4127933), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5806867 0.1658549), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5806867 0.4957207), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1476457 -0.0829275), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1476457 0.2469384), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1476457 -0.4127933), wk = 0.0416667 k( 11) = ( 0.2500000 0.1426976 -0.1658549), wk = 0.0416667 k( 12) = ( 0.2500000 0.1426976 0.1640109), wk = 0.0416667 k( 13) = ( 0.2500000 0.1426976 -0.4957207), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7283324 0.0829275), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7283324 0.4127933), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7283324 -0.2469384), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4379891 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4379891 0.3298658), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4379891 -0.3298658), wk = 0.0416667 k( 20) = ( -0.5000000 0.2952914 0.1658549), wk = 0.0208333 k( 21) = ( -0.5000000 0.2952914 0.4957207), wk = 0.0416667 k( 22) = ( -0.5000000 0.5856348 0.0829275), wk = 0.0416667 k( 23) = ( -0.5000000 0.5856348 0.4127933), wk = 0.0416667 k( 24) = ( -0.5000000 0.5856348 -0.2469384), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2853953 0.3317098), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2853953 0.6615756), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 337521 G-vectors FFT dimensions: ( 96, 96, 108) Smooth grid: 109293 G-vectors FFT dimensions: ( 64, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 792, 98) NL pseudopotentials 1.33 Mb ( 396, 220) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 9379) G-vector shells 0.07 Mb ( 9267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.74 Mb ( 792, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 81.95394, renormalised to 82.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 89.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.2 secs total energy = -467.70510837 Ry Harris-Foulkes estimate = -468.28406944 Ry estimated scf accuracy < 0.72751439 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 3.8 total cpu time spent up to now is 58.9 secs total energy = -467.82033047 Ry Harris-Foulkes estimate = -468.54199806 Ry estimated scf accuracy < 1.58292225 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 2.4 total cpu time spent up to now is 75.2 secs total energy = -468.09929545 Ry Harris-Foulkes estimate = -468.12926237 Ry estimated scf accuracy < 0.05933232 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-05, avg # of iterations = 5.4 total cpu time spent up to now is 94.3 secs total energy = -468.11461328 Ry Harris-Foulkes estimate = -468.11896915 Ry estimated scf accuracy < 0.01096343 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.8 total cpu time spent up to now is 112.8 secs total energy = -468.11717010 Ry Harris-Foulkes estimate = -468.11774883 Ry estimated scf accuracy < 0.00146476 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 5.3 total cpu time spent up to now is 131.6 secs total energy = -468.11741286 Ry Harris-Foulkes estimate = -468.11743416 Ry estimated scf accuracy < 0.00006520 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 148.4 secs total energy = -468.11743116 Ry Harris-Foulkes estimate = -468.11743280 Ry estimated scf accuracy < 0.00000498 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 2.5 total cpu time spent up to now is 165.2 secs total energy = -468.11743238 Ry Harris-Foulkes estimate = -468.11743275 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.3 total cpu time spent up to now is 181.5 secs total energy = -468.11743264 Ry Harris-Foulkes estimate = -468.11743264 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 4.0 total cpu time spent up to now is 204.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13655 PWs) bands (ev): -22.3417 -22.3417 -22.3403 -22.3403 -11.4161 -11.4161 -11.0109 -11.0109 -10.8915 -10.8915 -10.7955 -10.7955 -10.7660 -10.7660 -10.6182 -10.6182 -7.0570 -7.0570 -7.0422 -7.0422 -6.2082 -6.2082 -6.1807 -6.1807 -6.1759 -6.1759 -6.1697 -6.1697 -2.7061 -2.7061 -2.5700 -2.5700 -2.1594 -2.1594 -1.6719 -1.6719 -1.2660 -1.2660 -0.7165 -0.7165 -0.6074 -0.6074 -0.3546 -0.3546 -0.3374 -0.3374 0.0366 0.0366 0.2865 0.2865 0.5196 0.5196 0.7350 0.7350 1.2556 1.2556 1.3962 1.3962 1.5219 1.5219 1.6138 1.6138 1.7390 1.7390 1.8918 1.8918 1.9049 1.9049 2.0361 2.0361 2.1616 2.1616 2.3434 2.3434 2.4111 2.4111 2.6207 2.6207 2.8562 2.8562 3.1629 3.1629 4.7899 4.7899 6.5963 6.5963 7.8672 7.8672 7.9030 7.9030 8.3541 8.3541 8.8846 8.8846 9.1533 9.1533 9.6040 9.6040 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 0.0000 0.0000 0.0000 0.0000 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 0.3299 ( 13699 PWs) bands (ev): -22.3413 -22.3413 -22.3406 -22.3406 -11.3850 -11.3850 -11.0901 -11.0901 -10.8478 -10.8478 -10.7962 -10.7962 -10.7645 -10.7645 -10.6187 -10.6187 -7.0517 -7.0517 -7.0443 -7.0443 -6.1987 -6.1987 -6.1817 -6.1817 -6.1759 -6.1759 -6.1698 -6.1698 -2.6954 -2.6954 -2.4711 -2.4711 -2.1477 -2.1477 -1.6631 -1.6631 -1.2914 -1.2914 -0.8052 -0.8052 -0.5845 -0.5845 -0.5298 -0.5298 -0.3426 -0.3426 -0.0094 -0.0094 0.0934 0.0934 0.7950 0.7950 0.9269 0.9269 1.1276 1.1276 1.3665 1.3665 1.4950 1.4950 1.6303 1.6303 1.6831 1.6831 1.7590 1.7590 1.9361 1.9361 2.0871 2.0871 2.2165 2.2165 2.3489 2.3489 2.4958 2.4958 2.6008 2.6008 2.9612 2.9612 3.0390 3.0390 4.5649 4.5649 6.8810 6.8810 7.9451 7.9451 8.4822 8.4822 8.8268 8.8268 9.0173 9.0173 9.1261 9.1261 9.5606 9.5606 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 0.0000 0.0000 0.0000 0.0000 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 0.2903-0.0829 ( 13664 PWs) bands (ev): -22.3414 -22.3414 -22.3404 -22.3404 -11.3693 -11.3693 -11.0411 -11.0411 -10.8795 -10.8795 -10.8143 -10.8143 -10.7884 -10.7884 -10.6286 -10.6286 -7.0479 -7.0479 -7.0372 -7.0372 -6.1962 -6.1962 -6.1747 -6.1747 -6.1679 -6.1679 -6.1607 -6.1607 -2.7463 -2.7463 -2.4239 -2.4239 -2.1430 -2.1430 -1.6722 -1.6722 -1.2722 -1.2722 -0.7399 -0.7399 -0.6006 -0.6006 -0.4363 -0.4363 -0.1577 -0.1577 -0.0933 -0.0933 0.1445 0.1445 0.6615 0.6615 0.8431 0.8431 1.1767 1.1767 1.3211 1.3211 1.4911 1.4911 1.5536 1.5536 1.6575 1.6575 1.7843 1.7843 1.9577 1.9577 2.0222 2.0222 2.1878 2.1878 2.2887 2.2887 2.4352 2.4352 2.5370 2.5370 2.9132 2.9132 3.1367 3.1367 4.3919 4.3919 6.9146 6.9146 8.0399 8.0399 8.1681 8.1681 8.5558 8.5558 9.0916 9.0916 9.3424 9.3424 9.7078 9.7078 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 0.0000 0.0000 0.0000 0.0000 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 0.2903 0.2469 ( 13664 PWs) bands (ev): -22.3413 -22.3413 -22.3406 -22.3406 -11.3581 -11.3581 -11.0719 -11.0719 -10.8532 -10.8532 -10.8147 -10.8147 -10.7942 -10.7942 -10.6305 -10.6305 -7.0453 -7.0453 -7.0386 -7.0386 -6.1922 -6.1922 -6.1763 -6.1763 -6.1669 -6.1669 -6.1605 -6.1605 -2.7649 -2.7649 -2.3874 -2.3874 -2.1646 -2.1646 -1.6760 -1.6760 -1.2447 -1.2447 -0.7612 -0.7612 -0.6117 -0.6117 -0.4176 -0.4176 -0.1625 -0.1625 -0.0689 -0.0689 0.3070 0.3070 0.6321 0.6321 0.8267 0.8267 1.0915 1.0915 1.2641 1.2641 1.4033 1.4033 1.5672 1.5672 1.6616 1.6616 1.7892 1.7892 1.8835 1.8835 2.0213 2.0213 2.1365 2.1365 2.2948 2.2948 2.4168 2.4168 2.5636 2.5636 2.8623 2.8623 3.1318 3.1318 4.5888 4.5888 7.0710 7.0710 8.0939 8.0939 8.3041 8.3041 8.8555 8.8555 9.1622 9.1622 9.3280 9.3280 9.6156 9.6156 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 0.0000 0.0000 0.0000 0.0000 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 0.2903-0.4128 ( 13697 PWs) bands (ev): -22.3411 -22.3411 -22.3408 -22.3408 -11.3412 -11.3412 -11.1020 -11.1020 -10.8469 -10.8469 -10.8115 -10.8115 -10.7939 -10.7939 -10.6286 -10.6286 -7.0437 -7.0437 -7.0388 -7.0388 -6.1871 -6.1871 -6.1785 -6.1785 -6.1655 -6.1655 -6.1615 -6.1615 -2.7638 -2.7638 -2.3611 -2.3611 -2.1403 -2.1403 -1.6773 -1.6773 -1.2890 -1.2890 -0.7540 -0.7540 -0.5710 -0.5710 -0.4697 -0.4697 -0.1650 -0.1650 -0.0280 -0.0280 0.0820 0.0820 0.7599 0.7599 0.9110 0.9110 1.1574 1.1574 1.2893 1.2893 1.3935 1.3935 1.5090 1.5090 1.6269 1.6269 1.7477 1.7477 1.8779 1.8779 2.0160 2.0160 2.1262 2.1262 2.3459 2.3459 2.4251 2.4251 2.5426 2.5426 2.8056 2.8056 3.0552 3.0552 4.5613 4.5613 7.5351 7.5351 7.9037 7.9037 8.6022 8.6022 8.9545 8.9545 9.3927 9.3927 9.5342 9.5342 9.8259 9.8259 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5807 0.1659 ( 13672 PWs) bands (ev): -22.3410 -22.3410 -22.3408 -22.3408 -11.3001 -11.3001 -11.0987 -11.0987 -10.8624 -10.8624 -10.8431 -10.8431 -10.8011 -10.8011 -10.6387 -10.6387 -7.0383 -7.0383 -7.0330 -7.0330 -6.1849 -6.1849 -6.1746 -6.1746 -6.1530 -6.1530 -6.1518 -6.1518 -2.7863 -2.7863 -2.2405 -2.2405 -2.1385 -2.1385 -1.6642 -1.6642 -1.2637 -1.2637 -0.8097 -0.8097 -0.5441 -0.5441 -0.5313 -0.5313 -0.2861 -0.2861 0.0507 0.0507 0.0775 0.0775 0.7579 0.7579 0.9334 0.9334 1.0131 1.0131 1.3468 1.3468 1.3973 1.3973 1.5466 1.5466 1.6049 1.6049 1.8044 1.8044 1.8561 1.8561 1.9872 1.9872 2.1996 2.1996 2.3134 2.3134 2.4050 2.4050 2.4845 2.4845 2.9559 2.9559 3.1232 3.1232 4.0173 4.0173 7.4618 7.4618 7.5702 7.5702 8.5698 8.5698 9.1038 9.1038 9.4984 9.4984 9.5894 9.5894 10.0224 10.0224 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5807 0.4957 ( 13661 PWs) bands (ev): -22.3411 -22.3411 -22.3407 -22.3407 -11.3067 -11.3067 -11.0879 -11.0879 -10.8715 -10.8715 -10.8285 -10.8285 -10.8094 -10.8094 -10.6403 -10.6403 -7.0367 -7.0367 -7.0340 -7.0340 -6.1818 -6.1818 -6.1764 -6.1764 -6.1526 -6.1526 -6.1514 -6.1514 -2.8249 -2.8249 -2.2761 -2.2761 -2.1585 -2.1585 -1.6759 -1.6759 -1.2368 -1.2368 -0.7494 -0.7494 -0.5489 -0.5489 -0.4074 -0.4074 -0.1887 -0.1887 0.1868 0.1868 0.2687 0.2687 0.7022 0.7022 0.8132 0.8132 1.0099 1.0099 1.1563 1.1563 1.3431 1.3431 1.4705 1.4705 1.6182 1.6182 1.7328 1.7328 1.8173 1.8173 1.9597 1.9597 2.0267 2.0267 2.1934 2.1934 2.3344 2.3344 2.5482 2.5482 2.7603 2.7603 3.1459 3.1459 4.6419 4.6419 7.5669 7.5669 8.2882 8.2882 8.4739 8.4739 8.9385 8.9385 9.3860 9.3860 9.7300 9.7300 9.9129 9.9130 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1476-0.0829 ( 13664 PWs) bands (ev): -22.3414 -22.3414 -22.3404 -22.3404 -11.3693 -11.3693 -11.0411 -11.0411 -10.8795 -10.8795 -10.8143 -10.8143 -10.7884 -10.7884 -10.6286 -10.6286 -7.0479 -7.0479 -7.0372 -7.0372 -6.1962 -6.1962 -6.1747 -6.1747 -6.1679 -6.1679 -6.1607 -6.1607 -2.7463 -2.7463 -2.4239 -2.4239 -2.1430 -2.1430 -1.6722 -1.6722 -1.2722 -1.2722 -0.7399 -0.7399 -0.6006 -0.6006 -0.4363 -0.4363 -0.1577 -0.1577 -0.0933 -0.0933 0.1445 0.1445 0.6615 0.6615 0.8431 0.8431 1.1767 1.1767 1.3211 1.3211 1.4911 1.4911 1.5536 1.5536 1.6575 1.6575 1.7843 1.7843 1.9577 1.9577 2.0222 2.0222 2.1878 2.1878 2.2887 2.2887 2.4352 2.4352 2.5370 2.5370 2.9132 2.9132 3.1367 3.1367 4.3919 4.3919 6.9146 6.9146 8.0399 8.0399 8.1681 8.1681 8.5558 8.5558 9.0916 9.0916 9.3424 9.3424 9.7077 9.7078 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1476 0.2469 ( 13664 PWs) bands (ev): -22.3413 -22.3413 -22.3406 -22.3406 -11.3581 -11.3581 -11.0719 -11.0719 -10.8532 -10.8532 -10.8147 -10.8147 -10.7942 -10.7942 -10.6305 -10.6305 -7.0453 -7.0453 -7.0386 -7.0386 -6.1922 -6.1922 -6.1763 -6.1763 -6.1669 -6.1669 -6.1605 -6.1605 -2.7649 -2.7649 -2.3874 -2.3874 -2.1646 -2.1646 -1.6760 -1.6760 -1.2447 -1.2447 -0.7612 -0.7612 -0.6117 -0.6117 -0.4176 -0.4176 -0.1625 -0.1625 -0.0689 -0.0689 0.3070 0.3070 0.6321 0.6321 0.8267 0.8267 1.0915 1.0915 1.2641 1.2641 1.4033 1.4033 1.5672 1.5672 1.6616 1.6616 1.7892 1.7892 1.8835 1.8835 2.0213 2.0213 2.1365 2.1365 2.2948 2.2948 2.4168 2.4168 2.5636 2.5636 2.8623 2.8623 3.1318 3.1318 4.5888 4.5888 7.0710 7.0710 8.0939 8.0939 8.3041 8.3041 8.8555 8.8555 9.1622 9.1622 9.3280 9.3280 9.6156 9.6157 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1476-0.4128 ( 13697 PWs) bands (ev): -22.3411 -22.3411 -22.3408 -22.3408 -11.3412 -11.3412 -11.1020 -11.1020 -10.8469 -10.8469 -10.8115 -10.8115 -10.7939 -10.7939 -10.6286 -10.6286 -7.0437 -7.0437 -7.0388 -7.0388 -6.1871 -6.1871 -6.1785 -6.1785 -6.1655 -6.1655 -6.1615 -6.1615 -2.7638 -2.7638 -2.3611 -2.3611 -2.1403 -2.1403 -1.6773 -1.6773 -1.2890 -1.2890 -0.7540 -0.7540 -0.5710 -0.5710 -0.4697 -0.4697 -0.1650 -0.1650 -0.0280 -0.0280 0.0820 0.0820 0.7599 0.7599 0.9110 0.9110 1.1574 1.1574 1.2893 1.2893 1.3935 1.3935 1.5090 1.5090 1.6269 1.6269 1.7477 1.7477 1.8779 1.8779 2.0160 2.0160 2.1262 2.1262 2.3459 2.3459 2.4251 2.4251 2.5426 2.5426 2.8056 2.8056 3.0552 3.0552 4.5613 4.5613 7.5351 7.5351 7.9037 7.9037 8.6022 8.6022 8.9545 8.9545 9.3927 9.3927 9.5342 9.5342 9.8259 9.8259 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 0.0000 0.0000 0.0000 0.0000 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 0.1427-0.1659 ( 13683 PWs) bands (ev): -22.3414 -22.3414 -22.3404 -22.3404 -11.3918 -11.3918 -11.0299 -11.0299 -10.8938 -10.8938 -10.7929 -10.7929 -10.7713 -10.7713 -10.6361 -10.6361 -7.0462 -7.0462 -7.0377 -7.0377 -6.1926 -6.1926 -6.1756 -6.1756 -6.1676 -6.1676 -6.1604 -6.1604 -2.7054 -2.7054 -2.5348 -2.5348 -2.1260 -2.1260 -1.6901 -1.6901 -1.3143 -1.3143 -0.6820 -0.6820 -0.5576 -0.5576 -0.3887 -0.3887 -0.2970 -0.2970 0.0386 0.0386 0.0700 0.0700 0.6892 0.6892 0.8269 0.8269 1.1164 1.1164 1.3310 1.3310 1.4195 1.4195 1.5327 1.5327 1.6781 1.6781 1.7807 1.7807 1.8701 1.8701 1.9739 1.9739 2.2949 2.2949 2.3044 2.3044 2.5017 2.5017 2.6741 2.6741 2.8314 2.8314 3.1081 3.1081 4.7779 4.7779 7.0562 7.0562 8.0348 8.0348 8.2817 8.2817 8.5767 8.5767 8.9373 8.9373 9.1626 9.1626 9.6795 9.6795 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 0.0000 0.0000 0.0000 0.0000 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 0.1427 0.1640 ( 13674 PWs) bands (ev): -22.3414 -22.3414 -22.3405 -22.3405 -11.3860 -11.3860 -11.0579 -11.0579 -10.8684 -10.8684 -10.7929 -10.7929 -10.7708 -10.7708 -10.6394 -10.6394 -7.0461 -7.0461 -7.0385 -7.0385 -6.1956 -6.1956 -6.1763 -6.1763 -6.1656 -6.1656 -6.1598 -6.1598 -2.6957 -2.6957 -2.4804 -2.4804 -2.1597 -2.1597 -1.6765 -1.6765 -1.2604 -1.2604 -0.7966 -0.7966 -0.5919 -0.5919 -0.4778 -0.4778 -0.3645 -0.3645 -0.0089 -0.0089 0.2273 0.2273 0.5932 0.5932 0.8366 0.8366 1.1144 1.1144 1.3286 1.3286 1.4432 1.4432 1.5208 1.5208 1.6484 1.6484 1.7627 1.7627 2.0200 2.0200 2.1067 2.1067 2.2976 2.2976 2.3269 2.3269 2.5610 2.5610 2.6257 2.6257 3.0152 3.0152 3.2111 3.2111 4.5428 4.5428 6.7775 6.7775 7.6932 7.6932 7.9945 7.9945 8.7215 8.7215 8.7689 8.7689 9.1551 9.1551 9.6836 9.6836 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 0.0000 0.0000 0.0000 0.0000 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 0.1427-0.4957 ( 13685 PWs) bands (ev): -22.3410 -22.3410 -22.3409 -22.3409 -11.3658 -11.3658 -11.0957 -11.0957 -10.8554 -10.8554 -10.7935 -10.7935 -10.7700 -10.7700 -10.6381 -10.6381 -7.0429 -7.0429 -7.0389 -7.0389 -6.1851 -6.1851 -6.1787 -6.1787 -6.1665 -6.1665 -6.1603 -6.1603 -2.6956 -2.6956 -2.4530 -2.4530 -2.1752 -2.1752 -1.6786 -1.6786 -1.2609 -1.2609 -0.7906 -0.7906 -0.5654 -0.5654 -0.4808 -0.4808 -0.3452 -0.3452 -0.0047 -0.0047 0.2831 0.2831 0.7110 0.7110 0.8263 0.8263 1.0775 1.0775 1.2642 1.2642 1.3189 1.3189 1.4881 1.4881 1.6060 1.6060 1.7032 1.7032 1.9771 1.9771 2.0338 2.0338 2.3058 2.3058 2.3633 2.3633 2.5393 2.5393 2.6049 2.6049 2.9488 2.9488 3.1628 3.1628 4.5432 4.5432 7.2910 7.2910 7.9788 7.9788 8.9626 8.9626 9.0362 9.0362 9.1112 9.1112 9.2758 9.2758 9.5902 9.5902 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7283 0.0829 ( 13662 PWs) bands (ev): -22.3411 -22.3411 -22.3407 -22.3407 -11.3389 -11.3389 -11.0647 -11.0647 -10.8886 -10.8886 -10.8125 -10.8125 -10.7873 -10.7873 -10.6464 -10.6464 -7.0387 -7.0387 -7.0313 -7.0313 -6.1819 -6.1819 -6.1724 -6.1724 -6.1561 -6.1561 -6.1507 -6.1507 -2.7463 -2.7463 -2.3912 -2.3912 -2.1546 -2.1546 -1.6894 -1.6894 -1.2687 -1.2687 -0.7203 -0.7203 -0.5289 -0.5289 -0.4582 -0.4582 -0.1359 -0.1359 -0.0626 -0.0626 0.2001 0.2001 0.6659 0.6659 0.8358 0.8358 1.0369 1.0369 1.2432 1.2432 1.3441 1.3441 1.4380 1.4380 1.5686 1.5686 1.7227 1.7227 1.8947 1.8947 2.0397 2.0397 2.1579 2.1579 2.2949 2.2949 2.4777 2.4777 2.6007 2.6007 2.9343 2.9343 3.1608 3.1608 4.3783 4.3783 7.6223 7.6223 7.9063 7.9063 8.6486 8.6486 9.0321 9.0321 9.4477 9.4477 9.6870 9.6870 9.8022 9.8022 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7283 0.4128 ( 13657 PWs) bands (ev): -22.3412 -22.3412 -22.3406 -22.3406 -11.3405 -11.3405 -11.0712 -11.0712 -10.8711 -10.8711 -10.8220 -10.8220 -10.7869 -10.7869 -10.6455 -10.6455 -7.0394 -7.0394 -7.0319 -7.0319 -6.1875 -6.1875 -6.1714 -6.1714 -6.1569 -6.1569 -6.1480 -6.1480 -2.7629 -2.7629 -2.3674 -2.3674 -2.1292 -2.1292 -1.6906 -1.6906 -1.2863 -1.2863 -0.7350 -0.7350 -0.5656 -0.5656 -0.4371 -0.4371 -0.1648 -0.1648 -0.0594 -0.0594 0.0732 0.0732 0.6960 0.6960 0.8379 0.8379 1.0483 1.0483 1.2428 1.2428 1.3533 1.3533 1.5034 1.5034 1.6471 1.6471 1.7553 1.7553 1.9414 1.9414 2.0565 2.0565 2.1663 2.1663 2.3834 2.3834 2.4563 2.4563 2.5626 2.5626 2.8661 2.8661 3.1656 3.1656 4.5626 4.5626 7.1703 7.1703 7.7374 7.7374 8.2562 8.2562 8.7654 8.7654 9.1728 9.1728 9.4645 9.4645 9.6635 9.6635 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7283-0.2469 ( 13668 PWs) bands (ev): -22.3410 -22.3410 -22.3408 -22.3408 -11.3312 -11.3312 -11.0887 -11.0887 -10.8649 -10.8649 -10.8148 -10.8148 -10.7915 -10.7915 -10.6474 -10.6474 -7.0382 -7.0382 -7.0318 -7.0318 -6.1828 -6.1828 -6.1711 -6.1711 -6.1585 -6.1585 -6.1482 -6.1482 -2.7627 -2.7627 -2.3600 -2.3600 -2.1748 -2.1748 -1.6910 -1.6910 -1.2401 -1.2401 -0.7567 -0.7567 -0.5421 -0.5421 -0.4389 -0.4389 -0.1698 -0.1698 -0.0148 -0.0148 0.3496 0.3496 0.6182 0.6182 0.8110 0.8110 1.0038 1.0038 1.1845 1.1845 1.3221 1.3221 1.4044 1.4044 1.6026 1.6026 1.6879 1.6879 1.8602 1.8602 2.0517 2.0517 2.1253 2.1253 2.3482 2.3482 2.4562 2.4562 2.6065 2.6065 2.8900 2.8900 3.1879 3.1879 4.5549 4.5549 7.5866 7.5866 8.0300 8.0300 8.6185 8.6185 8.8972 8.8972 9.4243 9.4243 9.5365 9.5365 9.7116 9.7116 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4380 0.0000 ( 13645 PWs) bands (ev): -22.3411 -22.3411 -22.3407 -22.3407 -11.3064 -11.3064 -11.0881 -11.0881 -10.8644 -10.8644 -10.8389 -10.8389 -10.8068 -10.8068 -10.6392 -10.6392 -7.0395 -7.0395 -7.0317 -7.0317 -6.1843 -6.1843 -6.1724 -6.1724 -6.1569 -6.1569 -6.1510 -6.1510 -2.7864 -2.7864 -2.2567 -2.2567 -2.1720 -2.1720 -1.6629 -1.6629 -1.2145 -1.2145 -0.8192 -0.8192 -0.6036 -0.6036 -0.4638 -0.4638 -0.2931 -0.2931 0.0693 0.0693 0.3859 0.3859 0.6293 0.6293 0.8113 0.8113 1.0677 1.0677 1.2238 1.2238 1.4310 1.4310 1.4722 1.4722 1.5399 1.5399 1.7754 1.7754 1.8751 1.8751 1.9541 1.9541 2.1982 2.1982 2.3067 2.3067 2.3578 2.3578 2.5699 2.5699 3.0049 3.0049 3.1677 3.1677 4.0159 4.0159 7.2801 7.2801 8.2683 8.2683 8.5815 8.5815 8.8781 8.8781 9.3018 9.3018 9.5864 9.5864 9.6761 9.6761 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4380 0.3299 ( 13668 PWs) bands (ev): -22.3411 -22.3411 -22.3408 -22.3408 -11.3019 -11.3019 -11.0954 -11.0954 -10.8714 -10.8714 -10.8321 -10.8321 -10.8058 -10.8058 -10.6375 -10.6375 -7.0381 -7.0381 -7.0326 -7.0326 -6.1826 -6.1826 -6.1734 -6.1734 -6.1572 -6.1572 -6.1494 -6.1494 -2.8244 -2.8244 -2.2656 -2.2656 -2.1405 -2.1405 -1.6759 -1.6759 -1.2637 -1.2637 -0.7409 -0.7409 -0.5546 -0.5546 -0.4224 -0.4224 -0.1821 -0.1821 0.1126 0.1126 0.2045 0.2045 0.7040 0.7040 0.8760 0.8760 1.0901 1.0901 1.2105 1.2105 1.3392 1.3392 1.4420 1.4420 1.6122 1.6122 1.7194 1.7194 1.8550 1.8550 1.9609 1.9609 2.0331 2.0331 2.2126 2.2126 2.3591 2.3591 2.5223 2.5223 2.7386 2.7386 3.1110 3.1110 4.6400 4.6400 7.6792 7.6792 7.8851 7.8851 8.4998 8.4998 9.2693 9.2693 9.5067 9.5067 9.5889 9.5889 9.8301 9.8302 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4380-0.3299 ( 13668 PWs) bands (ev): -22.3411 -22.3411 -22.3408 -22.3408 -11.3019 -11.3019 -11.0954 -11.0954 -10.8714 -10.8714 -10.8321 -10.8321 -10.8058 -10.8058 -10.6375 -10.6375 -7.0381 -7.0381 -7.0326 -7.0326 -6.1826 -6.1826 -6.1734 -6.1734 -6.1572 -6.1572 -6.1494 -6.1494 -2.8244 -2.8244 -2.2656 -2.2656 -2.1405 -2.1405 -1.6759 -1.6759 -1.2637 -1.2637 -0.7409 -0.7409 -0.5546 -0.5546 -0.4224 -0.4224 -0.1821 -0.1821 0.1126 0.1126 0.2045 0.2045 0.7040 0.7040 0.8760 0.8760 1.0901 1.0901 1.2105 1.2105 1.3392 1.3392 1.4420 1.4420 1.6122 1.6122 1.7194 1.7194 1.8550 1.8550 1.9609 1.9609 2.0331 2.0331 2.2126 2.2126 2.3591 2.3591 2.5223 2.5223 2.7386 2.7386 3.1110 3.1110 4.6400 4.6400 7.6792 7.6792 7.8851 7.8851 8.4998 8.4998 9.2693 9.2693 9.5067 9.5067 9.5889 9.5889 9.8302 9.8304 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 0.0000 0.0000 0.0000 0.0000 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 0.2953 0.1659 ( 13672 PWs) bands (ev): -22.3410 -22.3410 -22.3408 -22.3408 -11.3001 -11.3001 -11.0987 -11.0987 -10.8624 -10.8624 -10.8431 -10.8431 -10.8011 -10.8011 -10.6387 -10.6387 -7.0383 -7.0383 -7.0330 -7.0330 -6.1849 -6.1849 -6.1746 -6.1746 -6.1530 -6.1530 -6.1518 -6.1518 -2.7863 -2.7863 -2.2405 -2.2405 -2.1385 -2.1385 -1.6642 -1.6642 -1.2637 -1.2637 -0.8097 -0.8097 -0.5441 -0.5441 -0.5313 -0.5313 -0.2861 -0.2861 0.0507 0.0507 0.0775 0.0775 0.7579 0.7579 0.9334 0.9334 1.0131 1.0131 1.3468 1.3468 1.3973 1.3973 1.5466 1.5466 1.6049 1.6049 1.8044 1.8044 1.8561 1.8561 1.9872 1.9872 2.1996 2.1996 2.3134 2.3134 2.4050 2.4050 2.4845 2.4845 2.9559 2.9559 3.1232 3.1232 4.0173 4.0173 7.4618 7.4618 7.5702 7.5702 8.5698 8.5698 9.1038 9.1038 9.4984 9.4984 9.5894 9.5894 10.0224 10.0224 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 0.0000 0.0000 0.0000 0.0000 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 0.2953 0.4957 ( 13661 PWs) bands (ev): -22.3411 -22.3411 -22.3407 -22.3407 -11.3067 -11.3067 -11.0879 -11.0879 -10.8715 -10.8715 -10.8285 -10.8285 -10.8094 -10.8094 -10.6403 -10.6403 -7.0367 -7.0367 -7.0340 -7.0340 -6.1818 -6.1818 -6.1764 -6.1764 -6.1526 -6.1526 -6.1514 -6.1514 -2.8249 -2.8249 -2.2761 -2.2761 -2.1585 -2.1585 -1.6759 -1.6759 -1.2368 -1.2368 -0.7494 -0.7494 -0.5489 -0.5489 -0.4074 -0.4074 -0.1887 -0.1887 0.1868 0.1868 0.2687 0.2687 0.7022 0.7022 0.8132 0.8132 1.0099 1.0099 1.1563 1.1563 1.3431 1.3431 1.4705 1.4705 1.6182 1.6182 1.7328 1.7328 1.8173 1.8173 1.9597 1.9597 2.0267 2.0267 2.1934 2.1934 2.3344 2.3344 2.5482 2.5482 2.7603 2.7603 3.1459 3.1459 4.6419 4.6419 7.5669 7.5669 8.2882 8.2882 8.4739 8.4739 8.9385 8.9385 9.3860 9.3860 9.7300 9.7301 9.9129 9.9129 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 0.0000 0.0000 0.0000 0.0000 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 0.5856 0.0829 ( 13662 PWs) bands (ev): -22.3411 -22.3411 -22.3407 -22.3407 -11.3389 -11.3389 -11.0647 -11.0647 -10.8886 -10.8886 -10.8125 -10.8125 -10.7873 -10.7873 -10.6464 -10.6464 -7.0387 -7.0387 -7.0313 -7.0313 -6.1819 -6.1819 -6.1724 -6.1724 -6.1561 -6.1561 -6.1507 -6.1507 -2.7463 -2.7463 -2.3912 -2.3912 -2.1546 -2.1546 -1.6894 -1.6894 -1.2687 -1.2687 -0.7203 -0.7203 -0.5289 -0.5289 -0.4582 -0.4582 -0.1359 -0.1359 -0.0626 -0.0626 0.2001 0.2001 0.6659 0.6659 0.8358 0.8358 1.0369 1.0369 1.2432 1.2432 1.3441 1.3441 1.4380 1.4380 1.5686 1.5686 1.7227 1.7227 1.8947 1.8947 2.0397 2.0397 2.1579 2.1579 2.2949 2.2949 2.4777 2.4777 2.6007 2.6007 2.9343 2.9343 3.1608 3.1608 4.3783 4.3783 7.6223 7.6223 7.9063 7.9063 8.6486 8.6486 9.0321 9.0321 9.4477 9.4477 9.6870 9.6870 9.8022 9.8022 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 0.0000 0.0000 0.0000 0.0000 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 0.5856 0.4128 ( 13657 PWs) bands (ev): -22.3412 -22.3412 -22.3406 -22.3406 -11.3405 -11.3405 -11.0712 -11.0712 -10.8711 -10.8711 -10.8220 -10.8220 -10.7869 -10.7869 -10.6455 -10.6455 -7.0394 -7.0394 -7.0319 -7.0319 -6.1875 -6.1875 -6.1714 -6.1714 -6.1569 -6.1569 -6.1480 -6.1480 -2.7629 -2.7629 -2.3674 -2.3674 -2.1292 -2.1292 -1.6906 -1.6906 -1.2863 -1.2863 -0.7350 -0.7350 -0.5656 -0.5656 -0.4371 -0.4371 -0.1648 -0.1648 -0.0594 -0.0594 0.0732 0.0732 0.6960 0.6960 0.8379 0.8379 1.0483 1.0483 1.2428 1.2428 1.3533 1.3533 1.5034 1.5034 1.6471 1.6471 1.7553 1.7553 1.9414 1.9414 2.0565 2.0565 2.1663 2.1663 2.3834 2.3834 2.4563 2.4563 2.5626 2.5626 2.8661 2.8661 3.1656 3.1656 4.5626 4.5626 7.1703 7.1703 7.7374 7.7374 8.2562 8.2562 8.7654 8.7654 9.1728 9.1728 9.4645 9.4645 9.6635 9.6635 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 0.0000 0.0000 0.0000 0.0000 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 0.5856-0.2469 ( 13668 PWs) bands (ev): -22.3410 -22.3410 -22.3408 -22.3408 -11.3312 -11.3312 -11.0887 -11.0887 -10.8649 -10.8649 -10.8148 -10.8148 -10.7915 -10.7915 -10.6474 -10.6474 -7.0382 -7.0382 -7.0318 -7.0318 -6.1828 -6.1828 -6.1711 -6.1711 -6.1585 -6.1585 -6.1482 -6.1482 -2.7627 -2.7627 -2.3600 -2.3600 -2.1748 -2.1748 -1.6910 -1.6910 -1.2401 -1.2401 -0.7567 -0.7567 -0.5421 -0.5421 -0.4389 -0.4389 -0.1698 -0.1698 -0.0148 -0.0148 0.3496 0.3496 0.6182 0.6182 0.8110 0.8110 1.0038 1.0038 1.1845 1.1845 1.3221 1.3221 1.4044 1.4044 1.6026 1.6026 1.6879 1.6879 1.8602 1.8602 2.0517 2.0517 2.1253 2.1253 2.3482 2.3482 2.4562 2.4562 2.6065 2.6065 2.8900 2.8900 3.1879 3.1879 4.5549 4.5549 7.5866 7.5866 8.0300 8.0300 8.6185 8.6185 8.8972 8.8972 9.4243 9.4243 9.5365 9.5365 9.7116 9.7117 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2854 0.3317 ( 13656 PWs) bands (ev): -22.3412 -22.3412 -22.3406 -22.3406 -11.3703 -11.3703 -11.0351 -11.0351 -10.9054 -10.9054 -10.7887 -10.7887 -10.7786 -10.7786 -10.6549 -10.6549 -7.0362 -7.0362 -7.0324 -7.0324 -6.1766 -6.1766 -6.1758 -6.1758 -6.1541 -6.1541 -6.1511 -6.1511 -2.7059 -2.7059 -2.5171 -2.5171 -2.1739 -2.1739 -1.7074 -1.7074 -1.2556 -1.2556 -0.6715 -0.6715 -0.5003 -0.5003 -0.3806 -0.3806 -0.2736 -0.2736 0.0695 0.0695 0.4157 0.4157 0.5829 0.5829 0.7627 0.7627 0.9445 0.9445 1.1810 1.1810 1.2643 1.2643 1.4231 1.4231 1.5663 1.5663 1.7110 1.7110 1.8216 1.8216 1.8396 1.8396 2.2834 2.2834 2.3173 2.3173 2.5331 2.5331 2.7173 2.7173 2.8798 2.8798 3.2242 3.2242 4.7651 4.7651 7.8866 7.8866 8.4484 8.4484 8.7318 8.7318 8.9850 8.9850 9.1332 9.1332 9.1934 9.1934 9.4565 9.4565 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2854 0.6616 ( 13662 PWs) bands (ev): -22.3412 -22.3412 -22.3406 -22.3406 -11.3623 -11.3623 -11.0715 -11.0715 -10.8760 -10.8760 -10.7872 -10.7872 -10.7794 -10.7794 -10.6550 -10.6550 -7.0366 -7.0366 -7.0341 -7.0341 -6.1847 -6.1847 -6.1750 -6.1750 -6.1540 -6.1540 -6.1480 -6.1480 -2.6958 -2.6958 -2.4545 -2.4545 -2.1417 -2.1417 -1.6919 -1.6919 -1.2817 -1.2817 -0.7622 -0.7622 -0.5265 -0.5265 -0.4831 -0.4831 -0.3699 -0.3699 -0.0134 -0.0134 0.1121 0.1121 0.6713 0.6713 0.8519 0.8519 1.0107 1.0107 1.2362 1.2362 1.3263 1.3263 1.4370 1.4370 1.6171 1.6171 1.7330 1.7330 2.0361 2.0361 2.1188 2.1188 2.3207 2.3207 2.3807 2.3807 2.5907 2.5907 2.6476 2.6476 3.0239 3.0239 3.2086 3.2086 4.5192 4.5192 7.0934 7.0934 7.4878 7.4878 8.5524 8.5524 8.7426 8.7426 9.0647 9.0647 9.3439 9.3439 9.8107 9.8107 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 0.0000 0.0000 0.0000 0.0000 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 3.7179 ev ! total energy = -468.11743266 Ry Harris-Foulkes estimate = -468.11743267 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.06174749 Ry hartree contribution = 96.77469459 Ry xc contribution = -154.53243085 Ry ewald contribution = -296.29794891 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbAuBr3.save init_run : 6.64s CPU 6.93s WALL ( 1 calls) electrons : 189.46s CPU 194.03s WALL ( 1 calls) Called by init_run: wfcinit : 5.07s CPU 5.13s WALL ( 1 calls) potinit : 0.29s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 159.32s CPU 160.41s WALL ( 11 calls) sum_band : 26.65s CPU 28.38s WALL ( 11 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.21s CPU 0.21s WALL ( 11 calls) newd : 3.24s CPU 5.14s WALL ( 11 calls) mix_rho : 0.13s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.54s WALL ( 598 calls) cegterg : 153.44s CPU 154.33s WALL ( 286 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.56s WALL ( 286 calls) addusdens : 2.94s CPU 4.53s WALL ( 11 calls) Called by *egterg: h_psi : 110.54s CPU 111.21s WALL ( 1354 calls) s_psi : 5.49s CPU 5.34s WALL ( 1354 calls) g_psi : 0.19s CPU 0.24s WALL ( 1042 calls) cdiaghg : 21.40s CPU 21.61s WALL ( 1302 calls) cegterg:over : 7.08s CPU 7.10s WALL ( 1042 calls) cegterg:upda : 6.04s CPU 6.04s WALL ( 1042 calls) cegterg:last : 2.03s CPU 2.01s WALL ( 286 calls) cdiaghg:chol : 1.26s CPU 1.28s WALL ( 1302 calls) cdiaghg:inve : 0.89s CPU 0.94s WALL ( 1302 calls) cdiaghg:para : 1.67s CPU 1.72s WALL ( 2604 calls) Called by h_psi: h_psi:vloc : 98.31s CPU 98.99s WALL ( 1354 calls) h_psi:vnl : 11.79s CPU 11.78s WALL ( 1354 calls) add_vuspsi : 5.84s CPU 5.85s WALL ( 1354 calls) General routines calbec : 7.92s CPU 7.94s WALL ( 1640 calls) fft : 0.56s CPU 0.55s WALL ( 335 calls) ffts : 0.06s CPU 0.05s WALL ( 88 calls) fftw : 106.61s CPU 107.27s WALL ( 373376 calls) interpolate : 0.16s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 28.92s CPU 29.04s WALL ( 373799 calls) PWSCF : 3m23.18s CPU 3m31.59s WALL This run was terminated on: 20:10: 9 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=