Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 49 14 6423 1818 291 Max 116 50 15 6429 1854 296 Sum 8313 3595 1063 462607 131761 21143 bravais-lattice index = 14 lattice parameter (alat) = 14.1056 a.u. unit-cell volume = 2153.2493 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.105560 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.365300 celldm(5)= -0.365300 celldm(6)= -0.269401 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.269401 0.963028 0.000000 ) a(3) = ( -0.365300 -0.481514 0.796681 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.279743 0.627604 ) b(2) = ( 0.000000 1.038391 0.627604 ) b(3) = ( 0.000000 0.000000 1.255208 ) 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 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. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3138020), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6276039), wk = 0.0156250 k( 4) = ( 0.0000000 0.2595978 0.1569010), wk = 0.0625000 k( 5) = ( 0.0000000 0.2595978 0.4707029), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5191956 -0.3138020), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5191956 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0699358 0.1569010), wk = 0.0625000 k( 9) = ( 0.2500000 0.0699358 0.4707029), wk = 0.0625000 k( 10) = ( 0.2500000 0.3295336 0.3138020), wk = 0.0625000 k( 11) = ( 0.2500000 0.3295336 0.6276039), wk = 0.0312500 k( 12) = ( 0.2500000 0.3295336 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4492598 -0.1569010), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4492598 -0.7845049), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1896620 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1896620 0.3138020), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1896620 -0.6276039), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1398716 -0.3138020), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1398716 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.1197262 -0.1569010), wk = 0.0625000 k( 21) = ( -0.5000000 0.1197262 -0.7845049), wk = 0.0625000 k( 22) = ( -0.5000000 -0.6590672 -0.6276039), wk = 0.0156250 k( 23) = ( -0.5000000 -0.6590672 -0.3138020), wk = 0.0312500 k( 24) = ( -0.5000000 -0.6590672 -1.2552079), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 462607 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 131761 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 468, 94) NL pseudopotentials 0.81 Mb ( 234, 226) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6429) G-vector shells 0.02 Mb ( 3060) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 468, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.65 Mb ( 226, 2, 94) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 77.95366, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 93.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 3.3 total cpu time spent up to now is 41.1 secs total energy = -564.31341226 Ry Harris-Foulkes estimate = -564.63498819 Ry estimated scf accuracy < 0.41760123 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 6.0 total cpu time spent up to now is 60.2 secs total energy = -563.84703653 Ry Harris-Foulkes estimate = -565.13807915 Ry estimated scf accuracy < 4.92224724 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 3.6 total cpu time spent up to now is 75.8 secs total energy = -564.53623918 Ry Harris-Foulkes estimate = -564.56013378 Ry estimated scf accuracy < 0.09484006 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.5 total cpu time spent up to now is 88.5 secs total energy = -564.54225226 Ry Harris-Foulkes estimate = -564.54601149 Ry estimated scf accuracy < 0.01231704 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 6.2 total cpu time spent up to now is 104.7 secs total energy = -564.54331997 Ry Harris-Foulkes estimate = -564.54364552 Ry estimated scf accuracy < 0.00110548 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.8 total cpu time spent up to now is 124.1 secs total energy = -564.54349845 Ry Harris-Foulkes estimate = -564.54351139 Ry estimated scf accuracy < 0.00002937 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 2.9 total cpu time spent up to now is 138.5 secs total energy = -564.54350736 Ry Harris-Foulkes estimate = -564.54350815 Ry estimated scf accuracy < 0.00000258 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 151.8 secs total energy = -564.54350780 Ry Harris-Foulkes estimate = -564.54350791 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 165.6 secs total energy = -564.54350785 Ry Harris-Foulkes estimate = -564.54350785 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 2.9 total cpu time spent up to now is 179.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16549 PWs) bands (ev): -80.4717 -80.4717 -49.3059 -49.3059 -45.0096 -45.0096 -44.6214 -44.6214 -22.3729 -22.3729 -22.3665 -22.3665 -10.7165 -10.7165 -10.2628 -10.2628 -10.2521 -10.2521 -10.1963 -10.1963 -9.2154 -9.2154 -7.4363 -7.4363 -7.0878 -7.0878 -7.0425 -7.0425 -6.2595 -6.2595 -6.1776 -6.1776 -6.1682 -6.1682 -6.1546 -6.1546 -1.1524 -1.1524 -0.7663 -0.7663 -0.3790 -0.3790 -0.2017 -0.2017 0.0760 0.0760 0.1829 0.1829 0.3574 0.3574 0.5002 0.5002 1.3778 1.3778 1.9229 1.9229 2.0080 2.0080 2.3230 2.3230 2.3781 2.3781 2.4257 2.4257 2.5161 2.5161 2.7515 2.7515 2.8058 2.8058 2.8538 2.8538 2.9411 2.9411 3.4461 3.4461 3.7952 3.7952 4.7419 4.7419 5.0573 5.0573 7.2440 7.2440 8.5504 8.5504 8.9122 8.9122 9.0811 9.0811 9.4591 9.4591 9.5612 9.5613 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 0.0000 0.0000 0.0000 0.0000 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 0.3138 ( 16481 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3728 -22.3728 -22.3665 -22.3665 -10.6894 -10.6894 -10.2840 -10.2840 -10.2602 -10.2602 -10.2060 -10.2060 -9.2225 -9.2225 -7.4498 -7.4498 -7.0735 -7.0735 -7.0364 -7.0364 -6.2460 -6.2460 -6.1694 -6.1694 -6.1582 -6.1582 -6.1491 -6.1491 -1.0859 -1.0859 -0.8527 -0.8527 -0.4726 -0.4726 -0.2040 -0.2040 0.1679 0.1679 0.3618 0.3618 0.5930 0.5930 0.7043 0.7043 1.3093 1.3093 1.5120 1.5120 1.8306 1.8306 2.0963 2.0963 2.2248 2.2248 2.4296 2.4296 2.6182 2.6182 2.6595 2.6595 2.7602 2.7602 2.9027 2.9027 3.0089 3.0089 3.2546 3.2546 3.6820 3.6820 4.6725 4.6725 5.1520 5.1520 7.8741 7.8741 8.9130 8.9130 9.0602 9.0602 9.2695 9.2695 9.3394 9.3394 9.9881 9.9881 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6276 ( 16448 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3727 -22.3727 -22.3666 -22.3666 -10.6655 -10.6655 -10.2879 -10.2879 -10.2642 -10.2642 -10.2301 -10.2301 -9.2344 -9.2344 -7.4626 -7.4626 -7.0592 -7.0592 -7.0311 -7.0311 -6.2321 -6.2321 -6.1649 -6.1649 -6.1478 -6.1478 -6.1407 -6.1407 -1.0062 -1.0062 -0.7339 -0.7339 -0.4754 -0.4754 -0.2027 -0.2027 0.1781 0.1781 0.3332 0.3332 0.6273 0.6273 0.7471 0.7471 1.1196 1.1196 1.2606 1.2606 1.6987 1.6987 2.1619 2.1619 2.3676 2.3676 2.4871 2.4871 2.5249 2.5249 2.6714 2.6714 2.6954 2.6954 2.7606 2.7606 3.0599 3.0599 3.2452 3.2452 3.6538 3.6538 4.5947 4.5947 4.9225 4.9225 8.6076 8.6076 9.1365 9.1365 9.4597 9.4597 9.8931 9.8932 9.9575 9.9575 10.0097 10.0099 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 0.0000 0.0000 0.0000 0.0000 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 0.2596 0.1569 ( 16474 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3720 -22.3720 -22.3674 -22.3674 -10.6929 -10.6929 -10.2843 -10.2843 -10.2621 -10.2621 -10.1945 -10.1945 -9.2284 -9.2284 -7.4480 -7.4480 -7.0717 -7.0717 -7.0418 -7.0418 -6.2372 -6.2372 -6.1706 -6.1706 -6.1630 -6.1630 -6.1589 -6.1589 -1.0169 -1.0169 -0.8305 -0.8305 -0.5126 -0.5126 -0.2166 -0.2166 0.2593 0.2593 0.3698 0.3698 0.5456 0.5456 0.6083 0.6083 1.3094 1.3094 1.7664 1.7664 1.9336 1.9336 2.0789 2.0789 2.1655 2.1655 2.3960 2.3960 2.5610 2.5610 2.5851 2.5851 2.6429 2.6429 2.7763 2.7763 2.8596 2.8596 3.2243 3.2243 3.5959 3.5959 5.1344 5.1344 5.2727 5.2727 7.8147 7.8147 8.7640 8.7640 9.1238 9.1238 9.3659 9.3659 9.5778 9.5778 9.7071 9.7071 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 0.0000 0.0000 0.0000 0.0000 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 0.2596 0.4707 ( 16470 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3718 -22.3718 -22.3675 -22.3675 -10.6654 -10.6654 -10.2990 -10.2990 -10.2725 -10.2725 -10.2071 -10.2071 -9.2379 -9.2379 -7.4591 -7.4591 -7.0592 -7.0592 -7.0354 -7.0354 -6.2228 -6.2228 -6.1672 -6.1672 -6.1556 -6.1556 -6.1481 -6.1481 -0.9352 -0.9352 -0.8053 -0.8053 -0.5641 -0.5641 -0.2185 -0.2185 0.2871 0.2871 0.5434 0.5434 0.5854 0.5854 0.8281 0.8281 1.1957 1.1957 1.3557 1.3557 1.7110 1.7110 2.0098 2.0098 2.2489 2.2489 2.3616 2.3616 2.5146 2.5146 2.5804 2.5804 2.6383 2.6383 2.7151 2.7151 2.8693 2.8693 3.1699 3.1699 3.4972 3.4972 5.0800 5.0800 5.2290 5.2290 8.6213 8.6213 9.2677 9.2677 9.4402 9.4402 9.6224 9.6224 9.8343 9.8343 9.9855 9.9855 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5192-0.3138 ( 16466 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3697 -22.3697 -22.3696 -22.3696 -10.6656 -10.6656 -10.3131 -10.3131 -10.2683 -10.2683 -10.1932 -10.1932 -9.2413 -9.2413 -7.4576 -7.4576 -7.0503 -7.0503 -7.0476 -7.0476 -6.1961 -6.1961 -6.1942 -6.1942 -6.1557 -6.1557 -6.1546 -6.1546 -0.8880 -0.8880 -0.8514 -0.8514 -0.6219 -0.6219 -0.2306 -0.2306 0.4298 0.4298 0.6128 0.6128 0.6798 0.6798 0.9020 0.9020 1.2526 1.2526 1.4992 1.4992 1.7174 1.7174 1.9036 1.9036 2.0352 2.0352 2.0470 2.0470 2.3156 2.3156 2.5940 2.5940 2.6579 2.6579 2.8303 2.8303 2.9351 2.9351 3.0094 3.0094 3.3327 3.3327 5.2966 5.2966 5.6976 5.6976 8.7421 8.7421 8.7933 8.7933 9.3500 9.3500 9.6832 9.6832 10.1084 10.1084 10.2509 10.2510 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5192 0.0000 ( 16485 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3697 -22.3697 -22.3696 -22.3696 -10.6698 -10.6698 -10.2948 -10.2948 -10.2759 -10.2759 -10.1976 -10.1976 -9.2440 -9.2440 -7.4574 -7.4574 -7.0528 -7.0528 -7.0451 -7.0451 -6.1986 -6.1986 -6.1906 -6.1906 -6.1600 -6.1600 -6.1515 -6.1515 -0.8753 -0.8753 -0.7784 -0.7784 -0.5480 -0.5480 -0.2384 -0.2384 0.1778 0.1778 0.5248 0.5248 0.6811 0.6811 0.8087 0.8087 1.3376 1.3376 1.5494 1.5494 1.7325 1.7325 1.8804 1.8804 2.0225 2.0225 2.2463 2.2463 2.4170 2.4170 2.5703 2.5703 2.6152 2.6152 2.7420 2.7420 2.9599 2.9599 3.0468 3.0468 3.4526 3.4526 5.1261 5.1261 5.6580 5.6580 8.5542 8.5542 8.9595 8.9595 9.6332 9.6332 9.7896 9.7896 9.8087 9.8087 10.0943 10.0943 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 0.0000 0.0000 0.0000 0.0000 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 0.0699 0.1569 ( 16474 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3720 -22.3720 -22.3674 -22.3674 -10.6929 -10.6929 -10.2843 -10.2843 -10.2621 -10.2621 -10.1945 -10.1945 -9.2284 -9.2284 -7.4480 -7.4480 -7.0717 -7.0717 -7.0418 -7.0418 -6.2372 -6.2372 -6.1706 -6.1706 -6.1630 -6.1630 -6.1589 -6.1589 -1.0169 -1.0169 -0.8305 -0.8305 -0.5126 -0.5126 -0.2166 -0.2166 0.2593 0.2593 0.3698 0.3698 0.5456 0.5456 0.6083 0.6083 1.3094 1.3094 1.7664 1.7664 1.9336 1.9336 2.0789 2.0789 2.1655 2.1655 2.3960 2.3960 2.5610 2.5610 2.5851 2.5851 2.6429 2.6429 2.7763 2.7763 2.8596 2.8596 3.2243 3.2243 3.5959 3.5959 5.1344 5.1344 5.2727 5.2727 7.8147 7.8147 8.7640 8.7640 9.1238 9.1238 9.3659 9.3659 9.5778 9.5778 9.7071 9.7071 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 0.0000 0.0000 0.0000 0.0000 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 0.0699 0.4707 ( 16470 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3718 -22.3718 -22.3675 -22.3675 -10.6654 -10.6654 -10.2990 -10.2990 -10.2725 -10.2725 -10.2071 -10.2071 -9.2379 -9.2379 -7.4591 -7.4591 -7.0592 -7.0592 -7.0354 -7.0354 -6.2228 -6.2228 -6.1672 -6.1672 -6.1556 -6.1556 -6.1481 -6.1481 -0.9352 -0.9352 -0.8053 -0.8053 -0.5641 -0.5641 -0.2185 -0.2185 0.2871 0.2871 0.5434 0.5434 0.5854 0.5854 0.8281 0.8281 1.1957 1.1957 1.3557 1.3557 1.7110 1.7110 2.0098 2.0098 2.2489 2.2489 2.3616 2.3616 2.5146 2.5146 2.5804 2.5804 2.6383 2.6383 2.7151 2.7151 2.8693 2.8693 3.1699 3.1699 3.4972 3.4972 5.0800 5.0800 5.2290 5.2290 8.6213 8.6213 9.2677 9.2677 9.4402 9.4402 9.6224 9.6224 9.8343 9.8343 9.9855 9.9855 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 0.0000 0.0000 0.0000 0.0000 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 0.3295 0.3138 ( 16485 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3697 -22.3697 -22.3696 -22.3696 -10.6698 -10.6698 -10.2948 -10.2948 -10.2759 -10.2759 -10.1976 -10.1976 -9.2440 -9.2440 -7.4574 -7.4574 -7.0528 -7.0528 -7.0451 -7.0451 -6.1986 -6.1986 -6.1906 -6.1906 -6.1600 -6.1600 -6.1515 -6.1515 -0.8753 -0.8753 -0.7784 -0.7784 -0.5480 -0.5480 -0.2384 -0.2384 0.1778 0.1778 0.5248 0.5248 0.6811 0.6811 0.8087 0.8087 1.3376 1.3376 1.5494 1.5494 1.7325 1.7325 1.8804 1.8804 2.0225 2.0225 2.2463 2.2463 2.4170 2.4170 2.5703 2.5703 2.6152 2.6152 2.7420 2.7420 2.9599 2.9599 3.0468 3.0468 3.4526 3.4526 5.1261 5.1261 5.6580 5.6580 8.5542 8.5542 8.9595 8.9595 9.6332 9.6332 9.7896 9.7896 9.8087 9.8087 10.0943 10.0943 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 0.0000 0.0000 0.0000 0.0000 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 0.3295 0.6276 ( 16480 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3697 -22.3697 -22.3697 -22.3697 -10.6601 -10.6601 -10.2812 -10.2812 -10.2709 -10.2709 -10.2336 -10.2336 -9.2387 -9.2387 -7.4629 -7.4629 -7.0525 -7.0525 -7.0400 -7.0400 -6.1949 -6.1949 -6.1905 -6.1905 -6.1616 -6.1616 -6.1455 -6.1455 -0.8531 -0.8531 -0.6568 -0.6568 -0.5145 -0.5145 -0.2025 -0.2025 0.0859 0.0859 0.3385 0.3385 0.6335 0.6335 0.7887 0.7887 1.2875 1.2875 1.5217 1.5217 1.6563 1.6563 1.8298 1.8298 2.1692 2.1692 2.3205 2.3205 2.4766 2.4766 2.6249 2.6249 2.6750 2.6750 2.6874 2.6874 2.7538 2.7538 3.2531 3.2531 3.4902 3.4902 4.9249 4.9249 5.6172 5.6172 9.3460 9.3460 9.3756 9.3756 9.8272 9.8272 10.0057 10.0057 10.1091 10.1091 10.1438 10.1439 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 0.0000 0.0000 0.0000 0.0000 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 0.3295-0.0000 ( 16493 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0096 -45.0096 -44.6214 -44.6214 -22.3698 -22.3698 -22.3695 -22.3695 -10.6864 -10.6864 -10.2833 -10.2833 -10.2736 -10.2736 -10.1831 -10.1831 -9.2551 -9.2551 -7.4516 -7.4516 -7.0529 -7.0529 -7.0506 -7.0506 -6.2020 -6.2020 -6.1886 -6.1886 -6.1635 -6.1635 -6.1551 -6.1551 -0.8066 -0.8066 -0.7628 -0.7628 -0.4878 -0.4878 -0.2619 -0.2619 0.1011 0.1011 0.2301 0.2301 0.6703 0.6703 0.7134 0.7134 1.4352 1.4352 1.6945 1.6945 1.8846 1.8846 1.9607 1.9607 2.1695 2.1695 2.2218 2.2218 2.4443 2.4443 2.4667 2.4667 2.6476 2.6476 2.7603 2.7603 2.8033 2.8033 3.2066 3.2066 3.5307 3.5307 5.0416 5.0416 5.5723 5.5723 8.0768 8.0768 8.6402 8.6402 9.2382 9.2382 9.6209 9.6209 9.9096 9.9096 10.1314 10.1315 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4493-0.1569 ( 16470 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3718 -22.3718 -22.3675 -22.3675 -10.6654 -10.6654 -10.2990 -10.2990 -10.2725 -10.2725 -10.2071 -10.2071 -9.2379 -9.2379 -7.4591 -7.4591 -7.0592 -7.0592 -7.0354 -7.0354 -6.2228 -6.2228 -6.1672 -6.1672 -6.1556 -6.1556 -6.1481 -6.1481 -0.9352 -0.9352 -0.8053 -0.8053 -0.5641 -0.5641 -0.2185 -0.2185 0.2871 0.2871 0.5434 0.5434 0.5854 0.5854 0.8281 0.8281 1.1957 1.1957 1.3557 1.3557 1.7110 1.7110 2.0098 2.0098 2.2489 2.2489 2.3616 2.3616 2.5146 2.5146 2.5804 2.5804 2.6383 2.6383 2.7151 2.7151 2.8693 2.8693 3.1699 3.1699 3.4972 3.4972 5.0800 5.0800 5.2290 5.2290 8.6213 8.6213 9.2677 9.2677 9.4402 9.4402 9.6224 9.6224 9.8343 9.8344 9.9855 9.9855 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4493-0.7845 ( 16485 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3717 -22.3717 -22.3676 -22.3676 -10.6633 -10.6633 -10.3072 -10.3072 -10.2848 -10.2848 -10.1797 -10.1797 -9.2641 -9.2641 -7.4548 -7.4548 -7.0579 -7.0579 -7.0312 -7.0312 -6.2143 -6.2143 -6.1612 -6.1612 -6.1525 -6.1525 -6.1481 -6.1481 -0.8244 -0.8244 -0.7842 -0.7842 -0.6683 -0.6683 -0.2804 -0.2804 0.4268 0.4268 0.5122 0.5122 0.7474 0.7474 0.7811 0.7811 1.1946 1.1946 1.4153 1.4153 1.8055 1.8055 1.9378 1.9378 2.0749 2.0749 2.2646 2.2646 2.4237 2.4237 2.5243 2.5243 2.6100 2.6100 2.7568 2.7568 2.9430 2.9430 3.0843 3.0843 3.3883 3.3883 5.0862 5.0862 5.2146 5.2146 8.8040 8.8040 8.8385 8.8385 9.3908 9.3908 9.8631 9.8631 9.9626 9.9626 10.0410 10.0410 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1897 0.0000 ( 16481 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3728 -22.3728 -22.3665 -22.3665 -10.6894 -10.6894 -10.2840 -10.2840 -10.2602 -10.2602 -10.2060 -10.2060 -9.2225 -9.2225 -7.4498 -7.4498 -7.0735 -7.0735 -7.0364 -7.0364 -6.2460 -6.2460 -6.1694 -6.1694 -6.1582 -6.1582 -6.1491 -6.1491 -1.0859 -1.0859 -0.8527 -0.8527 -0.4726 -0.4726 -0.2040 -0.2040 0.1679 0.1679 0.3618 0.3618 0.5930 0.5930 0.7043 0.7043 1.3093 1.3093 1.5120 1.5120 1.8306 1.8306 2.0963 2.0963 2.2248 2.2248 2.4296 2.4296 2.6182 2.6182 2.6595 2.6595 2.7602 2.7602 2.9027 2.9027 3.0089 3.0089 3.2546 3.2546 3.6820 3.6820 4.6725 4.6725 5.1520 5.1520 7.8741 7.8741 8.9130 8.9130 9.0602 9.0602 9.2695 9.2695 9.3394 9.3394 9.9881 9.9881 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1897 0.3138 ( 16443 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3727 -22.3727 -22.3666 -22.3666 -10.6705 -10.6705 -10.3107 -10.3107 -10.2719 -10.2719 -10.1893 -10.1893 -9.2374 -9.2374 -7.4530 -7.4530 -7.0671 -7.0671 -7.0308 -7.0308 -6.2363 -6.2363 -6.1594 -6.1594 -6.1534 -6.1534 -6.1470 -6.1470 -1.0304 -1.0304 -0.8763 -0.8763 -0.6190 -0.6190 -0.2306 -0.2306 0.4639 0.4639 0.6092 0.6092 0.6752 0.6752 0.8033 0.8033 1.2030 1.2030 1.3223 1.3223 1.7838 1.7838 1.9794 1.9794 1.9823 1.9823 2.3165 2.3165 2.5931 2.5931 2.6591 2.6591 2.7693 2.7693 2.8861 2.8861 3.0288 3.0288 3.2154 3.2154 3.4427 3.4427 4.6019 4.6019 5.3212 5.3212 8.2912 8.2912 8.9258 8.9258 9.3979 9.3979 9.4376 9.4376 9.4862 9.4862 10.0197 10.0197 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1897-0.6276 ( 16478 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3726 -22.3726 -22.3667 -22.3667 -10.6586 -10.6586 -10.3052 -10.3052 -10.2913 -10.2913 -10.1860 -10.1860 -9.2577 -9.2577 -7.4563 -7.4563 -7.0606 -7.0606 -7.0254 -7.0254 -6.2261 -6.2261 -6.1537 -6.1537 -6.1487 -6.1487 -6.1408 -6.1408 -0.9580 -0.9580 -0.7445 -0.7445 -0.6346 -0.6346 -0.2707 -0.2707 0.4671 0.4671 0.4934 0.4934 0.7494 0.7494 0.8243 0.8243 1.1119 1.1119 1.2399 1.2399 1.6322 1.6322 1.9256 1.9256 2.2257 2.2257 2.4023 2.4023 2.5327 2.5327 2.5678 2.5678 2.6763 2.6763 2.8930 2.8930 3.0662 3.0662 3.1595 3.1595 3.4122 3.4122 4.5122 4.5122 5.1436 5.1436 8.8262 8.8262 9.1305 9.1305 9.3749 9.3749 9.8871 9.8871 9.9521 9.9521 9.9664 9.9664 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1399-0.3138 ( 16466 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3697 -22.3697 -22.3696 -22.3696 -10.6656 -10.6656 -10.3131 -10.3131 -10.2683 -10.2683 -10.1932 -10.1932 -9.2413 -9.2413 -7.4576 -7.4576 -7.0503 -7.0503 -7.0476 -7.0476 -6.1961 -6.1961 -6.1942 -6.1942 -6.1557 -6.1557 -6.1546 -6.1546 -0.8880 -0.8880 -0.8514 -0.8514 -0.6219 -0.6219 -0.2306 -0.2306 0.4298 0.4298 0.6128 0.6128 0.6798 0.6798 0.9020 0.9020 1.2526 1.2526 1.4992 1.4992 1.7174 1.7174 1.9036 1.9036 2.0352 2.0352 2.0470 2.0470 2.3156 2.3156 2.5940 2.5940 2.6579 2.6579 2.8303 2.8303 2.9351 2.9351 3.0094 3.0094 3.3327 3.3327 5.2966 5.2966 5.6976 5.6976 8.7421 8.7421 8.7933 8.7933 9.3500 9.3500 9.6832 9.6832 10.1084 10.1084 10.2509 10.2509 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1399 0.0000 ( 16485 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3697 -22.3697 -22.3696 -22.3696 -10.6698 -10.6698 -10.2948 -10.2948 -10.2759 -10.2759 -10.1976 -10.1976 -9.2440 -9.2440 -7.4574 -7.4574 -7.0528 -7.0528 -7.0451 -7.0451 -6.1986 -6.1986 -6.1906 -6.1906 -6.1600 -6.1600 -6.1515 -6.1515 -0.8753 -0.8753 -0.7784 -0.7784 -0.5480 -0.5480 -0.2384 -0.2384 0.1778 0.1778 0.5248 0.5248 0.6811 0.6811 0.8087 0.8087 1.3376 1.3376 1.5494 1.5494 1.7325 1.7325 1.8804 1.8804 2.0225 2.0225 2.2463 2.2463 2.4170 2.4170 2.5703 2.5703 2.6152 2.6152 2.7420 2.7420 2.9599 2.9599 3.0468 3.0468 3.4526 3.4526 5.1261 5.1261 5.6580 5.6580 8.5542 8.5542 8.9595 8.9595 9.6332 9.6332 9.7896 9.7896 9.8087 9.8087 10.0943 10.0943 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 0.0000 0.0000 0.0000 0.0000 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 0.1197-0.1569 ( 16470 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3718 -22.3718 -22.3675 -22.3675 -10.6654 -10.6654 -10.2990 -10.2990 -10.2725 -10.2725 -10.2071 -10.2071 -9.2379 -9.2379 -7.4591 -7.4591 -7.0592 -7.0592 -7.0354 -7.0354 -6.2228 -6.2228 -6.1672 -6.1672 -6.1556 -6.1556 -6.1481 -6.1481 -0.9352 -0.9352 -0.8053 -0.8053 -0.5641 -0.5641 -0.2185 -0.2185 0.2871 0.2871 0.5434 0.5434 0.5854 0.5854 0.8281 0.8281 1.1957 1.1957 1.3557 1.3557 1.7110 1.7110 2.0098 2.0098 2.2489 2.2489 2.3616 2.3616 2.5146 2.5146 2.5804 2.5804 2.6383 2.6383 2.7151 2.7151 2.8693 2.8693 3.1699 3.1699 3.4972 3.4972 5.0800 5.0800 5.2290 5.2290 8.6213 8.6213 9.2677 9.2677 9.4402 9.4402 9.6224 9.6224 9.8343 9.8343 9.9855 9.9855 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 0.0000 0.0000 0.0000 0.0000 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 0.1197-0.7845 ( 16485 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3717 -22.3717 -22.3676 -22.3676 -10.6633 -10.6633 -10.3072 -10.3072 -10.2848 -10.2848 -10.1797 -10.1797 -9.2641 -9.2641 -7.4548 -7.4548 -7.0579 -7.0579 -7.0312 -7.0312 -6.2143 -6.2143 -6.1612 -6.1612 -6.1525 -6.1525 -6.1481 -6.1481 -0.8244 -0.8244 -0.7842 -0.7842 -0.6683 -0.6683 -0.2804 -0.2804 0.4268 0.4268 0.5122 0.5122 0.7474 0.7474 0.7811 0.7811 1.1946 1.1946 1.4153 1.4153 1.8055 1.8055 1.9378 1.9378 2.0749 2.0749 2.2646 2.2646 2.4237 2.4237 2.5243 2.5243 2.6100 2.6100 2.7568 2.7568 2.9430 2.9430 3.0843 3.0843 3.3883 3.3883 5.0862 5.0862 5.2146 5.2146 8.8040 8.8040 8.8385 8.8385 9.3908 9.3908 9.8631 9.8631 9.9626 9.9626 10.0410 10.0410 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6591-0.6276 ( 16448 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3727 -22.3727 -22.3666 -22.3666 -10.6655 -10.6655 -10.2879 -10.2879 -10.2642 -10.2642 -10.2301 -10.2301 -9.2344 -9.2344 -7.4626 -7.4626 -7.0592 -7.0592 -7.0311 -7.0311 -6.2321 -6.2321 -6.1649 -6.1649 -6.1478 -6.1478 -6.1407 -6.1407 -1.0062 -1.0062 -0.7339 -0.7339 -0.4754 -0.4754 -0.2027 -0.2027 0.1781 0.1781 0.3332 0.3332 0.6273 0.6273 0.7471 0.7471 1.1196 1.1196 1.2606 1.2606 1.6987 1.6987 2.1619 2.1619 2.3676 2.3676 2.4871 2.4871 2.5249 2.5249 2.6714 2.6714 2.6954 2.6954 2.7606 2.7606 3.0599 3.0599 3.2452 3.2452 3.6538 3.6538 4.5947 4.5947 4.9225 4.9225 8.6076 8.6076 9.1365 9.1365 9.4597 9.4597 9.8930 9.8932 9.9575 9.9575 10.0097 10.0098 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6591-0.3138 ( 16478 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3726 -22.3726 -22.3667 -22.3667 -10.6586 -10.6586 -10.3052 -10.3052 -10.2913 -10.2913 -10.1860 -10.1860 -9.2577 -9.2577 -7.4563 -7.4563 -7.0606 -7.0606 -7.0254 -7.0254 -6.2261 -6.2261 -6.1537 -6.1537 -6.1487 -6.1487 -6.1408 -6.1408 -0.9580 -0.9580 -0.7445 -0.7445 -0.6346 -0.6346 -0.2707 -0.2707 0.4671 0.4671 0.4934 0.4934 0.7494 0.7494 0.8242 0.8242 1.1119 1.1119 1.2399 1.2399 1.6322 1.6322 1.9256 1.9256 2.2257 2.2257 2.4023 2.4023 2.5327 2.5327 2.5678 2.5678 2.6763 2.6763 2.8930 2.8930 3.0662 3.0662 3.1595 3.1595 3.4122 3.4122 4.5122 4.5122 5.1436 5.1436 8.8262 8.8262 9.1305 9.1305 9.3749 9.3749 9.8871 9.8871 9.9521 9.9521 9.9664 9.9664 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6591-1.2552 ( 16452 PWs) bands (ev): -80.4716 -80.4716 -49.3059 -49.3059 -45.0095 -45.0095 -44.6214 -44.6214 -22.3725 -22.3725 -22.3667 -22.3667 -10.6612 -10.6612 -10.3036 -10.3036 -10.2947 -10.2947 -10.1698 -10.1698 -9.2877 -9.2877 -7.4498 -7.4498 -7.0620 -7.0620 -7.0198 -7.0198 -6.2198 -6.2198 -6.1495 -6.1495 -6.1428 -6.1428 -6.1400 -6.1400 -0.7590 -0.7590 -0.7581 -0.7581 -0.6463 -0.6463 -0.3265 -0.3265 0.4247 0.4247 0.4250 0.4250 0.6555 0.6555 0.8027 0.8027 1.0640 1.0640 1.4627 1.4627 1.7309 1.7309 1.9191 1.9191 2.1764 2.1764 2.4011 2.4011 2.4123 2.4123 2.5478 2.5478 2.7051 2.7051 2.8953 2.8953 2.9937 2.9937 3.1606 3.1606 3.4279 3.4279 4.4055 4.4055 5.0169 5.0169 8.7172 8.7172 8.9289 8.9289 9.7916 9.7916 9.8254 9.8255 9.8682 9.8682 9.8844 9.8844 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 0.0000 0.0000 0.0000 0.0000 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 4.0728 ev ! total energy = -564.54350785 Ry Harris-Foulkes estimate = -564.54350785 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -310.01815769 Ry hartree contribution = 180.01029223 Ry xc contribution = -135.94130809 Ry ewald contribution = -298.59433430 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2PdxIBr2x2.save init_run : 4.94s CPU 5.29s WALL ( 1 calls) electrons : 162.16s CPU 166.78s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.95s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 136.40s CPU 137.52s WALL ( 11 calls) sum_band : 22.67s CPU 24.49s WALL ( 11 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.25s CPU 0.26s WALL ( 11 calls) newd : 2.66s CPU 4.43s WALL ( 11 calls) mix_rho : 0.15s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.30s WALL ( 552 calls) cegterg : 132.84s CPU 133.70s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.64s WALL ( 264 calls) addusdens : 2.22s CPU 3.86s WALL ( 11 calls) Called by *egterg: h_psi : 85.56s CPU 86.66s WALL ( 1376 calls) s_psi : 3.56s CPU 3.54s WALL ( 1376 calls) g_psi : 0.11s CPU 0.11s WALL ( 1088 calls) cdiaghg : 32.90s CPU 33.04s WALL ( 1328 calls) cegterg:over : 5.21s CPU 5.17s WALL ( 1088 calls) cegterg:upda : 3.79s CPU 3.72s WALL ( 1088 calls) cegterg:last : 1.31s CPU 1.30s WALL ( 264 calls) cdiaghg:chol : 1.24s CPU 1.29s WALL ( 1328 calls) cdiaghg:inve : 0.93s CPU 0.93s WALL ( 1328 calls) cdiaghg:para : 2.20s CPU 2.21s WALL ( 2656 calls) Called by h_psi: h_psi:vloc : 77.31s CPU 78.30s WALL ( 1376 calls) h_psi:vnl : 8.04s CPU 8.14s WALL ( 1376 calls) add_vuspsi : 3.83s CPU 3.91s WALL ( 1376 calls) General routines calbec : 5.67s CPU 5.75s WALL ( 1640 calls) fft : 0.79s CPU 0.82s WALL ( 335 calls) ffts : 0.08s CPU 0.06s WALL ( 88 calls) fftw : 87.60s CPU 88.58s WALL ( 306256 calls) interpolate : 0.25s CPU 0.25s WALL ( 88 calls) Parallel routines fft_scatter : 61.69s CPU 62.84s WALL ( 306679 calls) PWSCF : 2m59.41s CPU 3m10.85s WALL This run was terminated on: 4:24:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=