Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:53:51 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 109 47 13 4755 1341 202 Max 110 48 14 4759 1368 205 Sum 7873 3395 969 342453 97535 14629 bravais-lattice index = 14 lattice parameter (alat) = 14.1821 a.u. unit-cell volume = 1593.9472 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 14.182076 celldm(2)= 1.000000 celldm(3)= 0.626263 celldm(4)= 0.123604 celldm(5)= 0.123604 celldm(6)= 0.431843 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.431843 0.901949 0.000000 ) a(3) = ( 0.077409 0.048761 0.619545 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.478789 -0.087261 ) b(2) = ( 0.000000 1.108711 -0.087261 ) b(3) = ( 0.000000 0.000000 1.614088 ) PseudoPot. # 1 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. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2690147), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5380294), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8070441), wk = 0.0104167 k( 5) = ( 0.0000000 0.2771777 -0.0218153), wk = 0.0208333 k( 6) = ( 0.0000000 0.2771777 0.2471994), wk = 0.0208333 k( 7) = ( 0.0000000 0.2771777 0.5162141), wk = 0.0208333 k( 8) = ( 0.0000000 0.2771777 -0.8288594), wk = 0.0208333 k( 9) = ( 0.0000000 0.2771777 -0.5598447), wk = 0.0208333 k( 10) = ( 0.0000000 0.2771777 -0.2908300), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5543553 0.0436306), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5543553 0.3126453), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5543553 0.5816600), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5543553 -0.7634135), wk = 0.0104167 k( 15) = ( 0.2500000 -0.1196973 -0.0218153), wk = 0.0208333 k( 16) = ( 0.2500000 -0.1196973 0.2471994), wk = 0.0208333 k( 17) = ( 0.2500000 -0.1196973 0.5162141), wk = 0.0208333 k( 18) = ( 0.2500000 -0.1196973 -0.8288594), wk = 0.0208333 k( 19) = ( 0.2500000 -0.1196973 -0.5598447), wk = 0.0208333 k( 20) = ( 0.2500000 -0.1196973 -0.2908300), wk = 0.0208333 k( 21) = ( 0.2500000 0.1574803 -0.0436306), wk = 0.0208333 k( 22) = ( 0.2500000 0.1574803 0.2253841), wk = 0.0208333 k( 23) = ( 0.2500000 0.1574803 0.4943988), wk = 0.0208333 k( 24) = ( 0.2500000 0.1574803 -0.8506747), wk = 0.0208333 k( 25) = ( 0.2500000 0.1574803 -0.5816600), wk = 0.0208333 k( 26) = ( 0.2500000 0.1574803 -0.3126453), wk = 0.0208333 k( 27) = ( 0.2500000 -0.6740527 0.0218153), wk = 0.0208333 k( 28) = ( 0.2500000 -0.6740527 0.2908300), wk = 0.0208333 k( 29) = ( 0.2500000 -0.6740527 0.5598447), wk = 0.0208333 k( 30) = ( 0.2500000 -0.6740527 -0.7852288), wk = 0.0208333 k( 31) = ( 0.2500000 -0.6740527 -0.5162141), wk = 0.0208333 k( 32) = ( 0.2500000 -0.6740527 -0.2471994), wk = 0.0208333 k( 33) = ( 0.2500000 -0.3968750 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.3968750 0.2690147), wk = 0.0208333 k( 35) = ( 0.2500000 -0.3968750 0.5380294), wk = 0.0208333 k( 36) = ( 0.2500000 -0.3968750 -0.8070441), wk = 0.0208333 k( 37) = ( 0.2500000 -0.3968750 -0.5380294), wk = 0.0208333 k( 38) = ( 0.2500000 -0.3968750 -0.2690147), wk = 0.0208333 k( 39) = ( -0.5000000 0.2393947 0.0436306), wk = 0.0104167 k( 40) = ( -0.5000000 0.2393947 0.3126453), wk = 0.0208333 k( 41) = ( -0.5000000 0.2393947 0.5816600), wk = 0.0208333 k( 42) = ( -0.5000000 0.2393947 -0.7634135), wk = 0.0104167 k( 43) = ( -0.5000000 0.5165723 0.0218153), wk = 0.0208333 k( 44) = ( -0.5000000 0.5165723 0.2908300), wk = 0.0208333 k( 45) = ( -0.5000000 0.5165723 0.5598447), wk = 0.0208333 k( 46) = ( -0.5000000 0.5165723 -0.7852288), wk = 0.0208333 k( 47) = ( -0.5000000 0.5165723 -0.5162141), wk = 0.0208333 k( 48) = ( -0.5000000 0.5165723 -0.2471994), wk = 0.0208333 k( 49) = ( -0.5000000 -0.3149606 0.0872612), wk = 0.0104167 k( 50) = ( -0.5000000 -0.3149606 0.3562759), wk = 0.0208333 k( 51) = ( -0.5000000 -0.3149606 0.6252906), wk = 0.0208333 k( 52) = ( -0.5000000 -0.3149606 -0.7197829), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 17) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 18) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0208333 k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 26) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 40) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 42) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 43) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 44) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 45) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 342453 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 97535 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 348, 44) NL pseudopotentials 0.27 Mb ( 174, 102) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4756) G-vector shells 0.04 Mb ( 4691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 348, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 35.95392, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 15.6 secs total energy = -376.83954212 Ry Harris-Foulkes estimate = -378.11995876 Ry estimated scf accuracy < 1.50768195 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 7.0 total cpu time spent up to now is 31.0 secs total energy = -373.52432753 Ry Harris-Foulkes estimate = -382.68398764 Ry estimated scf accuracy < 50.49714205 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 6.8 total cpu time spent up to now is 46.5 secs total energy = -377.80581550 Ry Harris-Foulkes estimate = -377.85493727 Ry estimated scf accuracy < 0.59351656 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 1.1 total cpu time spent up to now is 53.7 secs total energy = -377.70985019 Ry Harris-Foulkes estimate = -377.81298227 Ry estimated scf accuracy < 0.49253035 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.5 total cpu time spent up to now is 61.0 secs total energy = -377.71948221 Ry Harris-Foulkes estimate = -377.72637407 Ry estimated scf accuracy < 0.14386213 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 68.2 secs total energy = -377.70982753 Ry Harris-Foulkes estimate = -377.72032433 Ry estimated scf accuracy < 0.11689068 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.3 secs total energy = -377.69965458 Ry Harris-Foulkes estimate = -377.71121266 Ry estimated scf accuracy < 0.06793379 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 83.3 secs total energy = -377.70306819 Ry Harris-Foulkes estimate = -377.70751636 Ry estimated scf accuracy < 0.02852610 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.6 total cpu time spent up to now is 91.6 secs total energy = -377.70411737 Ry Harris-Foulkes estimate = -377.70441876 Ry estimated scf accuracy < 0.00602010 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 3.6 total cpu time spent up to now is 100.5 secs total energy = -377.70275979 Ry Harris-Foulkes estimate = -377.70432750 Ry estimated scf accuracy < 0.00420691 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 2.7 total cpu time spent up to now is 109.3 secs total energy = -377.70331559 Ry Harris-Foulkes estimate = -377.70421357 Ry estimated scf accuracy < 0.00372764 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 117.7 secs total energy = -377.70388312 Ry Harris-Foulkes estimate = -377.70389827 Ry estimated scf accuracy < 0.00025972 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 1.2 total cpu time spent up to now is 125.0 secs total energy = -377.70379961 Ry Harris-Foulkes estimate = -377.70388878 Ry estimated scf accuracy < 0.00015880 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 2.9 total cpu time spent up to now is 134.0 secs total energy = -377.70382158 Ry Harris-Foulkes estimate = -377.70395590 Ry estimated scf accuracy < 0.00082307 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 142.3 secs total energy = -377.70386847 Ry Harris-Foulkes estimate = -377.70387335 Ry estimated scf accuracy < 0.00002870 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-08, avg # of iterations = 2.1 total cpu time spent up to now is 150.2 secs total energy = -377.70387054 Ry Harris-Foulkes estimate = -377.70387090 Ry estimated scf accuracy < 0.00000080 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.6 total cpu time spent up to now is 160.0 secs total energy = -377.70387082 Ry Harris-Foulkes estimate = -377.70387130 Ry estimated scf accuracy < 0.00000240 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1234 -27.1234 -27.1173 -27.1173 -11.8014 -11.8014 -11.7582 -11.7582 -10.9340 -10.9340 -10.9150 -10.9150 -10.8816 -10.8816 -10.8622 -10.8622 0.1664 0.1664 1.0317 1.0317 1.0634 1.0634 1.4375 1.4375 1.4947 1.4947 1.5552 1.5552 3.1991 3.1991 3.3995 3.3995 3.4493 3.4493 3.7819 3.7819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2690 ( 12210 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1223 -27.1223 -27.1167 -27.1167 -11.8048 -11.8048 -11.7665 -11.7665 -10.9298 -10.9298 -10.9287 -10.9287 -10.8984 -10.8984 -10.8625 -10.8625 0.3879 0.3879 1.0311 1.0311 1.0748 1.0748 1.4429 1.4429 1.5019 1.5019 1.5231 1.5231 3.3246 3.3246 3.5625 3.5625 3.7608 3.7608 3.8674 3.8674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5380 ( 12240 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1201 -27.1201 -27.1156 -27.1156 -11.8116 -11.8116 -11.7848 -11.7848 -10.9556 -10.9556 -10.9368 -10.9368 -10.9133 -10.9133 -10.8639 -10.8639 0.9282 0.9282 1.0285 1.0285 1.1326 1.1326 1.4538 1.4538 1.4676 1.4676 1.5741 1.5741 3.2830 3.2830 3.8990 3.8990 3.9330 3.9330 4.0389 4.0389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8070 ( 12198 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1189 -27.1189 -27.1151 -27.1151 -11.8146 -11.8146 -11.7952 -11.7952 -10.9665 -10.9665 -10.9539 -10.9539 -10.9074 -10.9074 -10.8655 -10.8655 1.0244 1.0244 1.0283 1.0283 1.3839 1.3839 1.4443 1.4443 1.4600 1.4600 2.0547 2.0547 2.3723 2.3723 4.0039 4.0039 4.0074 4.0074 4.1228 4.1228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2772-0.0218 ( 12197 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1227 -27.1227 -27.1180 -27.1180 -11.7966 -11.7966 -11.7635 -11.7635 -10.9296 -10.9296 -10.9134 -10.9134 -10.8833 -10.8833 -10.8663 -10.8663 0.4056 0.4056 1.0265 1.0265 1.0633 1.0633 1.4276 1.4276 1.4934 1.4934 1.5535 1.5535 2.1475 2.1475 3.0867 3.0867 3.5495 3.5495 4.2001 4.2001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2772 0.2472 ( 12193 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1218 -27.1218 -27.1172 -27.1172 -11.8014 -11.8014 -11.7703 -11.7703 -10.9313 -10.9313 -10.9252 -10.9252 -10.8965 -10.8965 -10.8663 -10.8663 0.5823 0.5823 1.0297 1.0297 1.0759 1.0759 1.4394 1.4394 1.5021 1.5021 1.5215 1.5215 2.4196 2.4196 3.2520 3.2520 3.7515 3.7515 4.3343 4.3343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2772 0.5162 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1197 -27.1197 -27.1160 -27.1160 -11.8096 -11.8096 -11.7871 -11.7871 -10.9553 -10.9553 -10.9418 -10.9418 -10.9052 -10.9052 -10.8672 -10.8672 0.9939 0.9939 1.0306 1.0306 1.1920 1.1920 1.4553 1.4553 1.4675 1.4675 1.5921 1.5921 2.9367 2.9367 3.5898 3.5898 3.8144 3.8144 4.1345 4.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2772-0.8289 ( 12210 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1183 -27.1183 -27.1156 -27.1156 -11.8120 -11.8120 -11.7981 -11.7981 -10.9664 -10.9664 -10.9575 -10.9575 -10.8992 -10.8992 -10.8700 -10.8700 1.0259 1.0259 1.0324 1.0324 1.4131 1.4131 1.4372 1.4372 1.4666 1.4666 2.1217 2.1217 2.6280 2.6280 3.4513 3.4513 3.7909 3.7909 4.0453 4.0453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2772-0.5598 ( 12212 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1193 -27.1193 -27.1164 -27.1164 -11.8070 -11.8070 -11.7898 -11.7898 -10.9558 -10.9558 -10.9413 -10.9413 -10.9018 -10.9018 -10.8706 -10.8706 1.0106 1.0106 1.0343 1.0343 1.2592 1.2592 1.4530 1.4530 1.4677 1.4677 1.6162 1.6162 2.7638 2.7638 3.5277 3.5277 3.6519 3.6519 3.9843 3.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2772-0.2908 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1215 -27.1215 -27.1175 -27.1175 -11.7995 -11.7995 -11.7723 -11.7723 -10.9334 -10.9334 -10.9199 -10.9199 -10.8975 -10.8975 -10.8685 -10.8685 0.6501 0.6501 1.0281 1.0281 1.0757 1.0757 1.4360 1.4360 1.4996 1.4996 1.5198 1.5198 2.2772 2.2772 3.3181 3.3181 3.6181 3.6181 4.2145 4.2145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5544 0.0436 ( 12164 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1216 -27.1216 -27.1191 -27.1191 -11.7894 -11.7894 -11.7712 -11.7712 -10.9268 -10.9268 -10.9053 -10.9053 -10.8918 -10.8918 -10.8688 -10.8688 0.9294 0.9294 1.0540 1.0540 1.0812 1.0812 1.2150 1.2150 1.4343 1.4343 1.5024 1.5024 1.5545 1.5545 2.8842 2.8842 3.4520 3.4520 4.5610 4.5610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5544 0.3126 ( 12177 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1206 -27.1206 -27.1184 -27.1184 -11.7940 -11.7940 -11.7783 -11.7783 -10.9342 -10.9342 -10.9158 -10.9158 -10.8959 -10.8959 -10.8733 -10.8733 0.9991 0.9991 1.0587 1.0587 1.1639 1.1639 1.3916 1.3916 1.4591 1.4591 1.5095 1.5095 1.6172 1.6172 3.0740 3.0740 3.5701 3.5701 4.6461 4.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5544 0.5817 ( 12200 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1185 -27.1185 -27.1171 -27.1171 -11.8032 -11.8032 -11.7940 -11.7940 -10.9553 -10.9553 -10.9451 -10.9451 -10.8916 -10.8916 -10.8774 -10.8774 1.0254 1.0254 1.0437 1.0437 1.4091 1.4091 1.4411 1.4411 1.4786 1.4786 1.7563 1.7563 2.2242 2.2242 3.4615 3.4615 3.9179 3.9179 3.9601 3.9601 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5544-0.7634 ( 12200 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1173 -27.1173 -27.1167 -27.1167 -11.8066 -11.8066 -11.8039 -11.8039 -10.9648 -10.9648 -10.9621 -10.9621 -10.8854 -10.8854 -10.8807 -10.8807 1.0269 1.0269 1.0365 1.0365 1.4296 1.4296 1.4439 1.4439 1.4831 1.4831 2.2809 2.2809 2.8082 2.8082 3.3290 3.3290 3.5279 3.5279 3.6701 3.6701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1197-0.0218 ( 12197 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1227 -27.1227 -27.1180 -27.1180 -11.7966 -11.7966 -11.7635 -11.7635 -10.9296 -10.9296 -10.9134 -10.9134 -10.8833 -10.8833 -10.8663 -10.8663 0.4056 0.4056 1.0265 1.0265 1.0633 1.0633 1.4276 1.4276 1.4934 1.4934 1.5535 1.5535 2.1475 2.1475 3.0867 3.0867 3.5495 3.5495 4.2001 4.2001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1197 0.2472 ( 12193 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1218 -27.1218 -27.1172 -27.1172 -11.8014 -11.8014 -11.7703 -11.7703 -10.9313 -10.9313 -10.9252 -10.9252 -10.8965 -10.8965 -10.8663 -10.8663 0.5823 0.5823 1.0297 1.0297 1.0759 1.0759 1.4394 1.4394 1.5021 1.5021 1.5215 1.5215 2.4196 2.4196 3.2520 3.2520 3.7515 3.7515 4.3343 4.3343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1197 0.5162 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1197 -27.1197 -27.1160 -27.1160 -11.8096 -11.8096 -11.7871 -11.7871 -10.9553 -10.9553 -10.9418 -10.9418 -10.9052 -10.9052 -10.8672 -10.8672 0.9939 0.9939 1.0306 1.0306 1.1920 1.1920 1.4553 1.4553 1.4675 1.4675 1.5921 1.5921 2.9367 2.9367 3.5898 3.5898 3.8144 3.8144 4.1345 4.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1197-0.8289 ( 12210 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1183 -27.1183 -27.1156 -27.1156 -11.8120 -11.8120 -11.7981 -11.7981 -10.9664 -10.9664 -10.9575 -10.9575 -10.8992 -10.8992 -10.8700 -10.8700 1.0259 1.0259 1.0324 1.0324 1.4131 1.4131 1.4372 1.4372 1.4666 1.4666 2.1217 2.1217 2.6280 2.6280 3.4513 3.4513 3.7909 3.7909 4.0453 4.0453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1197-0.5598 ( 12212 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1193 -27.1193 -27.1164 -27.1164 -11.8070 -11.8070 -11.7898 -11.7898 -10.9558 -10.9558 -10.9413 -10.9413 -10.9018 -10.9018 -10.8706 -10.8706 1.0106 1.0106 1.0343 1.0343 1.2592 1.2592 1.4530 1.4530 1.4677 1.4677 1.6162 1.6162 2.7638 2.7638 3.5277 3.5277 3.6519 3.6519 3.9843 3.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1197-0.2908 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1215 -27.1215 -27.1175 -27.1175 -11.7995 -11.7995 -11.7723 -11.7723 -10.9334 -10.9334 -10.9199 -10.9199 -10.8975 -10.8975 -10.8685 -10.8685 0.6501 0.6501 1.0281 1.0281 1.0757 1.0757 1.4360 1.4360 1.4996 1.4996 1.5198 1.5198 2.2772 2.2772 3.3181 3.3181 3.6181 3.6181 4.2145 4.2145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1575-0.0436 ( 12213 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1225 -27.1225 -27.1182 -27.1182 -11.7956 -11.7956 -11.7648 -11.7648 -10.9289 -10.9289 -10.9146 -10.9146 -10.8818 -10.8818 -10.8674 -10.8674 0.4425 0.4425 1.0260 1.0260 1.0636 1.0636 1.4263 1.4263 1.4939 1.4939 1.5537 1.5537 2.3350 2.3350 2.8506 2.8506 3.2361 3.2361 4.3709 4.3709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1575 0.2254 ( 12187 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1219 -27.1219 -27.1171 -27.1171 -11.8018 -11.8018 -11.7701 -11.7701 -10.9336 -10.9336 -10.9235 -10.9235 -10.8976 -10.8976 -10.8645 -10.8645 0.5779 0.5779 1.0315 1.0315 1.0775 1.0775 1.4415 1.4415 1.5034 1.5034 1.5235 1.5235 2.6619 2.6619 3.1989 3.1989 3.3777 3.3777 4.3271 4.3271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1575 0.4944 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1199 -27.1199 -27.1157 -27.1157 -11.8112 -11.8112 -11.7857 -11.7857 -10.9565 -10.9565 -10.9403 -10.9403 -10.9092 -10.9092 -10.8635 -10.8635 0.9671 0.9671 1.0347 1.0347 1.1748 1.1748 1.4607 1.4607 1.4708 1.4708 1.5956 1.5956 3.2637 3.2637 3.6550 3.6550 3.6741 3.6741 3.9493 3.9493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1575-0.8507 ( 12207 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1186 -27.1186 -27.1154 -27.1154 -11.8136 -11.8136 -11.7967 -11.7967 -10.9672 -10.9672 -10.9567 -10.9567 -10.9027 -10.9027 -10.8665 -10.8665 1.0275 1.0275 1.0320 1.0320 1.4068 1.4068 1.4391 1.4391 1.4710 1.4710 2.0943 2.0943 2.6992 2.6992 3.4986 3.4986 3.7618 3.7618 4.1557 4.1557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1575-0.5817 ( 12196 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1192 -27.1192 -27.1164 -27.1164 -11.8062 -11.8062 -11.7909 -11.7909 -10.9553 -10.9553 -10.9428 -10.9428 -10.9011 -10.9011 -10.8703 -10.8703 1.0218 1.0218 1.0380 1.0380 1.3122 1.3122 1.4542 1.4542 1.4687 1.4687 1.6347 1.6347 2.7965 2.7965 3.3633 3.3633 3.5562 3.5562 3.7159 3.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1575-0.3126 ( 12194 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1212 -27.1212 -27.1178 -27.1178 -11.7978 -11.7978 -11.7743 -11.7743 -10.9321 -10.9321 -10.9221 -10.9221 -10.8951 -10.8951 -10.8700 -10.8700 0.7192 0.7192 1.0287 1.0287 1.0761 1.0761 1.4354 1.4354 1.5004 1.5004 1.5205 1.5205 2.4081 2.4081 2.9707 2.9707 3.3276 3.3276 4.3762 4.3762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6741 0.0218 ( 12185 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1213 -27.1213 -27.1194 -27.1194 -11.7873 -11.7873 -11.7736 -11.7736 -10.9261 -10.9261 -10.9076 -10.9076 -10.8892 -10.8892 -10.8698 -10.8698 0.8941 0.8941 1.0263 1.0263 1.0663 1.0663 1.3896 1.3896 1.4937 1.4937 1.5480 1.5480 1.7081 1.7081 2.1602 2.1602 3.9296 3.9296 4.2840 4.2840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6741 0.2908 ( 12174 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1208 -27.1208 -27.1182 -27.1182 -11.7946 -11.7946 -11.7778 -11.7778 -10.9347 -10.9347 -10.9172 -10.9172 -10.8961 -10.8961 -10.8712 -10.8712 0.9649 0.9649 1.0401 1.0401 1.0993 1.0993 1.4283 1.4283 1.5009 1.5009 1.5176 1.5176 1.9433 1.9433 2.4998 2.4998 4.0521 4.0521 4.2651 4.2651 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6741 0.5598 ( 12202 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1191 -27.1191 -27.1166 -27.1166 -11.8062 -11.8062 -11.7911 -11.7911 -10.9568 -10.9568 -10.9434 -10.9434 -10.8986 -10.8986 -10.8706 -10.8706 1.0259 1.0259 1.0402 1.0402 1.3581 1.3581 1.4541 1.4541 1.4776 1.4776 1.6850 1.6850 2.5528 2.5528 3.1374 3.1374 4.0655 4.0655 4.2306 4.2306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6741-0.7852 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1179 -27.1179 -27.1160 -27.1160 -11.8103 -11.8103 -11.8003 -11.8003 -10.9680 -10.9680 -10.9587 -10.9587 -10.8944 -10.8944 -10.8718 -10.8718 1.0313 1.0313 1.0343 1.0343 1.4265 1.4265 1.4500 1.4500 1.4796 1.4796 2.2296 2.2296 3.0196 3.0196 3.2929 3.2929 3.3874 3.3874 3.8465 3.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6741-0.5162 ( 12220 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1183 -27.1183 -27.1173 -27.1173 -11.8010 -11.8010 -11.7964 -11.7964 -10.9561 -10.9561 -10.9445 -10.9445 -10.8925 -10.8925 -10.8763 -10.8763 1.0272 1.0272 1.0473 1.0473 1.4315 1.4315 1.4510 1.4510 1.4741 1.4741 1.8251 1.8251 2.5129 2.5129 2.6952 2.6952 3.7328 3.7328 4.2979 4.2980 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 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6741-0.2472 ( 12198 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1200 -27.1200 -27.1190 -27.1190 -11.7900 -11.7900 -11.7825 -11.7825 -10.9344 -10.9344 -10.9152 -10.9152 -10.8950 -10.8950 -10.8746 -10.8746 1.0050 1.0050 1.0631 1.0631 1.1923 1.1923 1.4193 1.4193 1.4956 1.4956 1.5090 1.5090 1.9074 1.9074 2.2419 2.2419 4.0089 4.0089 4.4013 4.4013 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 0.1749 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3969 0.0000 ( 12160 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1216 -27.1216 -27.1191 -27.1191 -11.7895 -11.7895 -11.7712 -11.7712 -10.9266 -10.9266 -10.9062 -10.9062 -10.8909 -10.8909 -10.8690 -10.8690 0.8031 0.8031 1.0246 1.0246 1.0642 1.0642 1.3977 1.3977 1.4919 1.4919 1.5468 1.5468 1.7538 1.7538 2.1812 2.1812 4.2899 4.2899 4.3697 4.3697 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3969 0.2690 ( 12191 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1206 -27.1206 -27.1184 -27.1184 -11.7940 -11.7940 -11.7783 -11.7783 -10.9342 -10.9342 -10.9160 -10.9160 -10.8957 -10.8957 -10.8734 -10.8734 0.9656 0.9656 1.0427 1.0427 1.0945 1.0945 1.4256 1.4256 1.4978 1.4978 1.5115 1.5115 1.9211 1.9211 2.4302 2.4302 4.2901 4.2901 4.4814 4.4814 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 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3969 0.5380 ( 12192 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1185 -27.1185 -27.1171 -27.1171 -11.8032 -11.8032 -11.7940 -11.7940 -10.9563 -10.9563 -10.9437 -10.9437 -10.8926 -10.8926 -10.8768 -10.8768 1.0258 1.0258 1.0441 1.0441 1.3961 1.3961 1.4518 1.4518 1.4689 1.4689 1.7228 1.7228 2.4244 2.4244 3.0243 3.0243 3.9609 3.9609 4.2724 4.2724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3969-0.8070 ( 12192 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1173 -27.1173 -27.1167 -27.1167 -11.8067 -11.8067 -11.8039 -11.8039 -10.9676 -10.9676 -10.9589 -10.9589 -10.8878 -10.8878 -10.8787 -10.8787 1.0279 1.0279 1.0366 1.0366 1.4297 1.4297 1.4507 1.4507 1.4737 1.4737 2.2688 2.2688 3.0230 3.0230 3.0555 3.0555 3.4222 3.4222 3.8896 3.8896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3969-0.5380 ( 12192 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1185 -27.1185 -27.1171 -27.1171 -11.8032 -11.8032 -11.7940 -11.7940 -10.9563 -10.9563 -10.9437 -10.9437 -10.8926 -10.8926 -10.8768 -10.8768 1.0258 1.0258 1.0441 1.0441 1.3961 1.3961 1.4518 1.4518 1.4689 1.4689 1.7228 1.7228 2.4244 2.4244 3.0243 3.0243 3.9609 3.9609 4.2724 4.2724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3969-0.2690 ( 12191 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1206 -27.1206 -27.1184 -27.1184 -11.7940 -11.7940 -11.7783 -11.7783 -10.9342 -10.9342 -10.9160 -10.9160 -10.8957 -10.8957 -10.8734 -10.8734 0.9656 0.9656 1.0427 1.0427 1.0945 1.0945 1.4256 1.4256 1.4978 1.4978 1.5115 1.5115 1.9211 1.9211 2.4302 2.4302 4.2901 4.2901 4.4814 4.4814 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 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2394 0.0436 ( 12164 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1216 -27.1216 -27.1191 -27.1191 -11.7894 -11.7894 -11.7712 -11.7712 -10.9268 -10.9268 -10.9053 -10.9053 -10.8918 -10.8918 -10.8688 -10.8688 0.9294 0.9294 1.0540 1.0540 1.0812 1.0812 1.2150 1.2150 1.4343 1.4343 1.5024 1.5024 1.5545 1.5545 2.8842 2.8842 3.4520 3.4520 4.5610 4.5610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2394 0.3126 ( 12177 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1206 -27.1206 -27.1184 -27.1184 -11.7940 -11.7940 -11.7783 -11.7783 -10.9342 -10.9342 -10.9158 -10.9158 -10.8959 -10.8959 -10.8733 -10.8733 0.9991 0.9991 1.0587 1.0587 1.1639 1.1639 1.3916 1.3916 1.4591 1.4591 1.5095 1.5095 1.6172 1.6172 3.0740 3.0740 3.5701 3.5701 4.6461 4.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2394 0.5817 ( 12200 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1185 -27.1185 -27.1171 -27.1171 -11.8032 -11.8032 -11.7940 -11.7940 -10.9553 -10.9553 -10.9451 -10.9451 -10.8916 -10.8916 -10.8774 -10.8774 1.0254 1.0254 1.0437 1.0437 1.4091 1.4091 1.4411 1.4411 1.4786 1.4786 1.7563 1.7563 2.2242 2.2242 3.4615 3.4615 3.9179 3.9179 3.9601 3.9601 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2394-0.7634 ( 12200 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1173 -27.1173 -27.1167 -27.1167 -11.8066 -11.8066 -11.8039 -11.8039 -10.9648 -10.9648 -10.9621 -10.9621 -10.8854 -10.8854 -10.8807 -10.8807 1.0269 1.0269 1.0365 1.0365 1.4296 1.4296 1.4439 1.4439 1.4831 1.4831 2.2809 2.2809 2.8082 2.8082 3.3290 3.3290 3.5279 3.5279 3.6701 3.6701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5166 0.0218 ( 12185 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1213 -27.1213 -27.1194 -27.1194 -11.7873 -11.7873 -11.7736 -11.7736 -10.9261 -10.9261 -10.9076 -10.9076 -10.8892 -10.8892 -10.8698 -10.8698 0.8941 0.8941 1.0263 1.0263 1.0663 1.0663 1.3896 1.3896 1.4937 1.4937 1.5480 1.5480 1.7081 1.7081 2.1602 2.1602 3.9296 3.9296 4.2840 4.2840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5166 0.2908 ( 12174 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1208 -27.1208 -27.1182 -27.1182 -11.7946 -11.7946 -11.7778 -11.7778 -10.9347 -10.9347 -10.9172 -10.9172 -10.8961 -10.8961 -10.8712 -10.8712 0.9649 0.9649 1.0401 1.0401 1.0993 1.0993 1.4283 1.4283 1.5009 1.5009 1.5176 1.5176 1.9433 1.9433 2.4998 2.4998 4.0521 4.0521 4.2651 4.2651 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5166 0.5598 ( 12202 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1191 -27.1191 -27.1166 -27.1166 -11.8062 -11.8062 -11.7911 -11.7911 -10.9568 -10.9568 -10.9434 -10.9434 -10.8986 -10.8986 -10.8706 -10.8706 1.0259 1.0259 1.0402 1.0402 1.3581 1.3581 1.4541 1.4541 1.4776 1.4776 1.6850 1.6850 2.5528 2.5528 3.1374 3.1374 4.0655 4.0655 4.2306 4.2306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5166-0.7852 ( 12204 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1179 -27.1179 -27.1160 -27.1160 -11.8103 -11.8103 -11.8003 -11.8003 -10.9680 -10.9680 -10.9587 -10.9587 -10.8944 -10.8944 -10.8718 -10.8718 1.0313 1.0313 1.0343 1.0343 1.4265 1.4265 1.4500 1.4500 1.4796 1.4796 2.2296 2.2296 3.0196 3.0196 3.2929 3.2929 3.3874 3.3874 3.8465 3.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5166-0.5162 ( 12220 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1183 -27.1183 -27.1173 -27.1173 -11.8010 -11.8010 -11.7964 -11.7964 -10.9561 -10.9561 -10.9445 -10.9445 -10.8925 -10.8925 -10.8763 -10.8763 1.0272 1.0272 1.0473 1.0473 1.4315 1.4315 1.4510 1.4510 1.4741 1.4741 1.8251 1.8251 2.5129 2.5129 2.6952 2.6952 3.7328 3.7328 4.2980 4.2980 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 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5166-0.2472 ( 12198 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1200 -27.1200 -27.1190 -27.1190 -11.7900 -11.7900 -11.7825 -11.7825 -10.9344 -10.9344 -10.9152 -10.9152 -10.8950 -10.8950 -10.8746 -10.8746 1.0050 1.0050 1.0631 1.0631 1.1923 1.1923 1.4193 1.4193 1.4956 1.4956 1.5090 1.5090 1.9074 1.9074 2.2419 2.2419 4.0089 4.0089 4.4013 4.4013 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 0.1749 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3150 0.0873 ( 12192 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1208 -27.1208 -27.1198 -27.1198 -11.7839 -11.7839 -11.7773 -11.7773 -10.9225 -10.9225 -10.9147 -10.9147 -10.8818 -10.8818 -10.8736 -10.8736 0.9650 0.9650 1.0574 1.0574 1.1272 1.1272 1.4094 1.4094 1.4244 1.4244 1.5080 1.5080 1.5548 1.5548 2.4969 2.4969 3.1234 3.1234 4.7608 4.7608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3150 0.3563 ( 12186 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6694 -44.6694 -27.1203 -27.1203 -27.1187 -27.1187 -11.7911 -11.7911 -11.7816 -11.7816 -10.9333 -10.9333 -10.9201 -10.9201 -10.8924 -10.8924 -10.8734 -10.8734 1.0029 1.0029 1.0633 1.0633 1.2133 1.2133 1.4408 1.4408 1.4863 1.4863 1.5148 1.5148 1.7496 1.7496 2.7290 2.7290 3.2234 3.2234 4.6671 4.6671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3150 0.6253 ( 12216 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1190 -27.1190 -27.1167 -27.1167 -11.8052 -11.8052 -11.7924 -11.7924 -10.9561 -10.9561 -10.9450 -10.9450 -10.8979 -10.8979 -10.8703 -10.8703 1.0266 1.0266 1.0443 1.0443 1.3966 1.3966 1.4549 1.4549 1.4861 1.4861 1.7633 1.7633 2.4566 2.4566 3.3440 3.3440 3.4529 3.4529 3.9791 3.9791 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3150-0.7198 ( 12186 PWs) bands (ev): -80.2588 -80.2588 -49.1214 -49.1214 -44.6746 -44.6746 -44.6695 -44.6695 -27.1183 -27.1183 -27.1157 -27.1157 -11.8123 -11.8123 -11.7984 -11.7984 -10.9682 -10.9682 -10.9587 -10.9587 -10.8983 -10.8983 -10.8677 -10.8677 1.0258 1.0258 1.0383 1.0383 1.4125 1.4125 1.4562 1.4562 1.4874 1.4874 2.1994 2.1994 3.0732 3.0732 3.3264 3.3264 3.6065 3.6065 3.8399 3.8399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8863 ev ! total energy = -377.70387103 Ry Harris-Foulkes estimate = -377.70387104 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.11505218 Ry hartree contribution = 151.68950217 Ry xc contribution = -69.26599889 Ry ewald contribution = -163.01225036 Ry smearing contrib. (-TS) = -0.00007177 Ry convergence has been achieved in 18 iterations Writing output data file Rb2Pd.save init_run : 3.75s CPU 3.96s WALL ( 1 calls) electrons : 157.07s CPU 162.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 2.95s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 128.96s CPU 130.95s WALL ( 18 calls) sum_band : 24.79s CPU 26.45s WALL ( 18 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.18s CPU 0.19s WALL ( 19 calls) newd : 2.91s CPU 4.44s WALL ( 19 calls) mix_rho : 0.16s CPU 0.16s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.28s WALL ( 1924 calls) cegterg : 124.17s CPU 125.69s WALL ( 936 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.91s WALL ( 936 calls) addusdens : 2.22s CPU 3.55s WALL ( 18 calls) Called by *egterg: h_psi : 89.40s CPU 90.97s WALL ( 3556 calls) s_psi : 2.14s CPU 2.16s WALL ( 3556 calls) g_psi : 0.12s CPU 0.13s WALL ( 2568 calls) cdiaghg : 24.65s CPU 24.69s WALL ( 3504 calls) cegterg:over : 3.47s CPU 3.46s WALL ( 2568 calls) cegterg:upda : 2.66s CPU 2.59s WALL ( 2568 calls) cegterg:last : 0.99s CPU 1.05s WALL ( 964 calls) cdiaghg:chol : 1.09s CPU 1.14s WALL ( 3504 calls) cdiaghg:inve : 0.32s CPU 0.31s WALL ( 3504 calls) cdiaghg:para : 1.45s CPU 1.43s WALL ( 7008 calls) Called by h_psi: h_psi:vloc : 83.92s CPU 85.48s WALL ( 3556 calls) h_psi:vnl : 5.29s CPU 5.31s WALL ( 3556 calls) add_vuspsi : 2.48s CPU 2.53s WALL ( 3556 calls) General routines calbec : 3.88s CPU 3.68s WALL ( 4492 calls) fft : 0.69s CPU 0.69s WALL ( 573 calls) ffts : 0.07s CPU 0.07s WALL ( 148 calls) fftw : 95.96s CPU 97.84s WALL ( 486980 calls) interpolate : 0.20s CPU 0.20s WALL ( 148 calls) Parallel routines fft_scatter : 57.75s CPU 58.44s WALL ( 487701 calls) PWSCF : 2m48.28s CPU 2m57.06s WALL This run was terminated on: 8:56:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=