Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:43:52 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 30 8 2506 1087 172 Max 54 31 9 2511 1111 181 Sum 1697 973 287 80275 35079 5667 bravais-lattice index = 14 lattice parameter (alat) = 5.6151 a.u. unit-cell volume = 673.2879 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.615132 celldm(2)= 1.827489 celldm(3)= 2.080972 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.827489 0.000000 ) a(3) = ( 0.000000 0.000000 2.080972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.547199 -0.000000 ) b(3) = ( 0.000000 0.000000 0.480545 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 As 5.00 74.92160 As( 1.00) Ru 16.00 101.07000 Ru( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9137444 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0404860 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9137444 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0404860 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9137444 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0404860 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9137444 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0404860 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1201362), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2402723), wk = 0.0062500 k( 4) = ( 0.0000000 0.1094398 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1094398 0.1201362), wk = 0.0250000 k( 6) = ( 0.0000000 0.1094398 -0.2402723), wk = 0.0125000 k( 7) = ( 0.0000000 0.2188796 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2188796 0.1201362), wk = 0.0250000 k( 9) = ( 0.0000000 0.2188796 -0.2402723), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1201362), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2402723), wk = 0.0125000 k( 13) = ( 0.1250000 0.1094398 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1094398 0.1201362), wk = 0.0500000 k( 15) = ( 0.1250000 0.1094398 -0.2402723), wk = 0.0250000 k( 16) = ( 0.1250000 0.2188796 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2188796 0.1201362), wk = 0.0500000 k( 18) = ( 0.1250000 0.2188796 -0.2402723), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1201362), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2402723), wk = 0.0125000 k( 22) = ( 0.2500000 0.1094398 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1094398 0.1201362), wk = 0.0500000 k( 24) = ( 0.2500000 0.1094398 -0.2402723), wk = 0.0250000 k( 25) = ( 0.2500000 0.2188796 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2188796 0.1201362), wk = 0.0500000 k( 27) = ( 0.2500000 0.2188796 -0.2402723), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1201362), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2402723), wk = 0.0125000 k( 31) = ( 0.3750000 0.1094398 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1094398 0.1201362), wk = 0.0500000 k( 33) = ( 0.3750000 0.1094398 -0.2402723), wk = 0.0250000 k( 34) = ( 0.3750000 0.2188796 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2188796 0.1201362), wk = 0.0500000 k( 36) = ( 0.3750000 0.2188796 -0.2402723), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1201362), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2402723), wk = 0.0062500 k( 40) = ( -0.5000000 0.1094398 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1094398 0.1201362), wk = 0.0250000 k( 42) = ( -0.5000000 0.1094398 -0.2402723), wk = 0.0125000 k( 43) = ( -0.5000000 0.2188796 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2188796 0.1201362), wk = 0.0250000 k( 45) = ( -0.5000000 0.2188796 -0.2402723), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 80275 G-vectors FFT dimensions: ( 36, 64, 72) Smooth grid: 35079 G-vectors FFT dimensions: ( 27, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 296, 62) NL pseudopotentials 0.28 Mb ( 148, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2511) G-vector shells 0.01 Mb ( 1282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 296, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 51.99780, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 12.3 secs total energy = -475.94536038 Ry Harris-Foulkes estimate = -476.37109790 Ry estimated scf accuracy < 0.95028594 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 2.6 total cpu time spent up to now is 19.9 secs total energy = -476.14640433 Ry Harris-Foulkes estimate = -476.29543059 Ry estimated scf accuracy < 0.53309748 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -476.20036094 Ry Harris-Foulkes estimate = -476.21247424 Ry estimated scf accuracy < 0.03294453 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 2.4 total cpu time spent up to now is 34.5 secs total energy = -476.20402010 Ry Harris-Foulkes estimate = -476.20559538 Ry estimated scf accuracy < 0.00368799 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-06, avg # of iterations = 3.5 total cpu time spent up to now is 44.9 secs total energy = -476.20472739 Ry Harris-Foulkes estimate = -476.20482307 Ry estimated scf accuracy < 0.00067793 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.4 total cpu time spent up to now is 51.8 secs total energy = -476.20475703 Ry Harris-Foulkes estimate = -476.20477592 Ry estimated scf accuracy < 0.00003499 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 3.5 total cpu time spent up to now is 61.0 secs total energy = -476.20476188 Ry Harris-Foulkes estimate = -476.20477438 Ry estimated scf accuracy < 0.00004087 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 2.2 total cpu time spent up to now is 67.9 secs total energy = -476.20476818 Ry Harris-Foulkes estimate = -476.20476819 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 2.1 total cpu time spent up to now is 75.2 secs total energy = -476.20476830 Ry Harris-Foulkes estimate = -476.20476826 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-11, avg # of iterations = 2.1 total cpu time spent up to now is 82.2 secs total energy = -476.20476831 Ry Harris-Foulkes estimate = -476.20476830 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 88.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4405 PWs) bands (ev): -59.4798 -59.4798 -59.4796 -59.4796 -31.8334 -31.8334 -31.8307 -31.8307 -28.5511 -28.5511 -28.5487 -28.5487 -28.3322 -28.3322 -28.3277 -28.3277 -1.4787 -1.4787 0.1165 0.1165 2.4688 2.4688 2.7104 2.7104 6.4352 6.4352 7.5358 7.5358 8.0220 8.0220 8.7530 8.7530 9.1201 9.1201 10.0176 10.0176 10.1717 10.1717 10.4476 10.4476 10.8618 10.8618 10.9124 10.9124 11.5697 11.5697 11.9494 11.9494 12.2838 12.2838 12.4724 12.4724 14.6094 14.6094 15.3730 15.3730 16.0649 16.0649 16.8091 16.8091 17.2937 17.2937 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 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 0.1201 ( 4401 PWs) bands (ev): -59.4798 -59.4798 -59.4796 -59.4796 -31.8330 -31.8330 -31.8310 -31.8310 -28.5507 -28.5507 -28.5490 -28.5490 -28.3316 -28.3316 -28.3284 -28.3284 -1.2848 -1.2848 -0.1635 -0.1635 2.4925 2.4925 2.6872 2.6872 6.4509 6.4509 7.5868 7.5868 8.0647 8.0647 8.4246 8.4246 8.8083 8.8083 10.3252 10.3252 10.4686 10.4686 10.8658 10.8658 10.9286 10.9286 11.0631 11.0631 11.7558 11.7558 11.9992 11.9992 12.2428 12.2428 12.3622 12.3622 14.9569 14.9569 15.2953 15.2953 15.9738 15.9738 16.1861 16.1861 16.4832 16.4833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2403 ( 4432 PWs) bands (ev): -59.4797 -59.4797 -59.4797 -59.4797 -31.8321 -31.8321 -31.8321 -31.8321 -28.5499 -28.5499 -28.5499 -28.5499 -28.3301 -28.3301 -28.3301 -28.3301 -0.7679 -0.7679 -0.7679 -0.7679 2.5991 2.5991 2.5991 2.5991 6.7514 6.7514 6.7514 6.7514 8.3834 8.3834 8.3834 8.3834 9.6894 9.6894 9.6894 9.6894 10.7650 10.7650 10.7650 10.7650 10.9875 10.9875 10.9875 10.9875 12.1865 12.1865 12.1865 12.1865 12.3248 12.3248 12.3248 12.3248 15.4033 15.4033 15.4033 15.4033 15.6196 15.6196 15.6196 15.6196 16.1563 16.1563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1094-0.0000 ( 4402 PWs) bands (ev): -59.4798 -59.4798 -59.4796 -59.4796 -31.8332 -31.8332 -31.8309 -31.8309 -28.5509 -28.5509 -28.5489 -28.5489 -28.3318 -28.3318 -28.3282 -28.3282 -1.2991 -1.2991 0.0975 0.0975 2.2840 2.2840 2.3814 2.3814 6.8749 6.8749 7.2444 7.2444 7.5770 7.5770 9.0446 9.0446 9.6122 9.6122 10.0594 10.0594 10.3575 10.3575 10.6351 10.6351 10.8359 10.8359 10.8654 10.8654 11.6636 11.6636 11.8845 11.8845 12.2580 12.2580 12.4317 12.4317 15.0409 15.0409 15.2992 15.2992 16.3669 16.3669 16.7052 16.7052 17.0660 17.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1094 0.1201 ( 4401 PWs) bands (ev): -59.4797 -59.4797 -59.4796 -59.4796 -31.8328 -31.8328 -31.8313 -31.8313 -28.5506 -28.5506 -28.5492 -28.5492 -28.3313 -28.3313 -28.3287 -28.3287 -1.1122 -1.1122 -0.1043 -0.1043 2.1176 2.1176 2.4119 2.4119 6.8078 6.8078 7.4441 7.4441 7.7282 7.7282 8.9486 8.9486 9.2845 9.2845 10.3197 10.3197 10.5108 10.5108 10.8015 10.8015 10.8338 10.8338 11.0492 11.0492 11.5891 11.5891 12.0150 12.0150 12.2382 12.2382 12.3938 12.3938 15.2825 15.2825 15.3170 15.3170 16.0343 16.0343 16.3462 16.3462 16.5293 16.5293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1094-0.2403 ( 4410 PWs) bands (ev): -59.4797 -59.4797 -59.4797 -59.4797 -31.8321 -31.8321 -31.8321 -31.8321 -28.5499 -28.5499 -28.5499 -28.5499 -28.3300 -28.3300 -28.3300 -28.3300 -0.6252 -0.6252 -0.6252 -0.6252 2.2098 2.2098 2.2098 2.2098 7.0019 7.0019 7.0019 7.0019 8.5113 8.5113 8.5113 8.5113 9.7483 9.7483 9.7483 9.7483 10.7881 10.7881 10.7881 10.7881 11.1066 11.1066 11.1066 11.1066 11.8305 11.8305 11.8305 11.8305 12.2884 12.2884 12.2884 12.2884 15.1972 15.1972 15.1972 15.1972 15.9319 15.9319 15.9319 15.9319 16.9858 16.9858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2189-0.0000 ( 4394 PWs) bands (ev): -59.4797 -59.4797 -59.4796 -59.4796 -31.8325 -31.8325 -31.8316 -31.8316 -28.5504 -28.5504 -28.5496 -28.5496 -28.3307 -28.3307 -28.3293 -28.3293 -0.8047 -0.8047 -0.1976 -0.1976 1.9323 1.9323 2.1172 2.1172 6.6610 6.6610 6.6789 6.6789 8.7415 8.7415 9.2867 9.2867 9.7625 9.7625 9.8980 9.8980 10.6530 10.6530 10.7255 10.7255 10.8803 10.8803 11.2607 11.2607 11.4713 11.4713 11.7053 11.7053 12.2677 12.2677 12.3423 12.3423 15.7749 15.7749 16.1232 16.1232 16.4107 16.4107 17.0686 17.0686 17.2220 17.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2189 0.1201 ( 4399 PWs) bands (ev): -59.4797 -59.4797 -59.4797 -59.4797 -31.8324 -31.8324 -31.8318 -31.8318 -28.5502 -28.5502 -28.5497 -28.5497 -28.3305 -28.3305 -28.3295 -28.3295 -0.6504 -0.6504 -0.1719 -0.1719 1.6687 1.6687 1.9194 1.9194 6.8269 6.8269 7.1354 7.1354 8.5476 8.5476 9.4415 9.4415 9.6534 9.6534 9.8931 9.8931 10.6952 10.6952 10.7106 10.7106 10.8767 10.8767 11.2440 11.2440 11.4524 11.4524 11.7524 11.7524 12.2974 12.2974 12.3726 12.3726 15.1471 15.1471 15.7584 15.7584 16.2807 16.2807 17.1786 17.1786 17.3577 17.3577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2189-0.2403 ( 4394 PWs) bands (ev): -59.4797 -59.4797 -59.4797 -59.4797 -31.8321 -31.8321 -31.8321 -31.8321 -28.5500 -28.5500 -28.5500 -28.5500 -28.3300 -28.3300 -28.3300 -28.3300 -0.3163 -0.3163 -0.3163 -0.3163 1.5713 1.5713 1.5713 1.5713 7.2476 7.2476 7.2476 7.2476 8.9993 8.9993 8.9993 8.9993 9.6705 9.6705 9.6705 9.6705 10.6857 10.6857 10.6857 10.6857 10.9374 10.9374 10.9374 10.9374 11.9151 11.9151 11.9151 11.9151 12.3624 12.3624 12.3624 12.3624 14.7614 14.7614 14.7614 14.7614 16.7329 16.7329 16.7329 16.7329 17.8479 17.8479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4383 PWs) bands (ev): -59.4773 -59.4773 -59.4771 -59.4771 -31.8405 -31.8405 -31.8380 -31.8380 -28.5633 -28.5633 -28.5612 -28.5612 -28.3376 -28.3376 -28.3331 -28.3331 -1.2393 -1.2393 0.3206 0.3206 2.6144 2.6144 2.8285 2.8285 6.7076 6.7076 7.8248 7.8248 8.3314 8.3314 8.4954 8.4954 9.2520 9.2520 9.6865 9.6865 10.0060 10.0060 10.4231 10.4231 11.0318 11.0318 11.1893 11.1893 11.5322 11.5322 11.8117 11.8117 11.8787 11.8787 12.2500 12.2500 13.5414 13.5414 14.7269 14.7269 15.3908 15.3908 16.8465 16.8465 17.6462 17.6462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1201 ( 4400 PWs) bands (ev): -59.4773 -59.4773 -59.4771 -59.4771 -31.8402 -31.8402 -31.8384 -31.8384 -28.5630 -28.5630 -28.5615 -28.5615 -28.3370 -28.3370 -28.3338 -28.3338 -1.0477 -1.0477 0.0511 0.0511 2.6299 2.6299 2.8068 2.8068 6.7047 6.7047 7.8373 7.8373 8.3461 8.3461 8.5697 8.5697 8.6075 8.6075 10.1299 10.1299 10.3055 10.3055 10.4614 10.4614 11.0068 11.0068 11.3531 11.3531 11.5730 11.5730 11.7487 11.7487 12.1188 12.1188 12.4204 12.4204 13.8551 13.8551 14.7044 14.7044 15.3708 15.3708 16.2114 16.2114 16.9330 16.9330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2403 ( 4406 PWs) bands (ev): -59.4772 -59.4772 -59.4772 -59.4772 -31.8393 -31.8393 -31.8392 -31.8392 -28.5624 -28.5624 -28.5620 -28.5620 -28.3356 -28.3356 -28.3351 -28.3351 -0.5387 -0.5387 -0.5387 -0.5387 2.7240 2.7240 2.7256 2.7256 6.9707 6.9707 6.9832 6.9832 8.5512 8.5512 8.5545 8.5545 9.5070 9.5070 9.5731 9.5731 10.6006 10.6006 10.7165 10.7165 11.0233 11.0233 11.0294 11.0294 11.5590 11.5590 11.5699 11.5699 12.5954 12.5954 12.6713 12.6713 14.4083 14.4083 14.4499 14.4499 15.6372 15.6372 15.6528 15.6528 16.4331 16.4331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094-0.0000 ( 4390 PWs) bands (ev): -59.4773 -59.4773 -59.4771 -59.4771 -31.8403 -31.8403 -31.8382 -31.8382 -28.5631 -28.5631 -28.5614 -28.5614 -28.3372 -28.3372 -28.3335 -28.3335 -1.0684 -1.0684 0.2817 0.2817 2.4743 2.4743 2.5439 2.5439 7.0253 7.0253 7.4527 7.4527 7.8807 7.8807 9.0635 9.0635 9.6205 9.6205 9.7870 9.7870 10.1735 10.1735 10.2536 10.2536 10.9825 10.9825 11.1104 11.1104 11.7002 11.7002 11.8275 11.8275 12.0195 12.0195 12.1823 12.1823 13.9017 13.9017 15.0661 15.0661 15.4398 15.4398 16.9246 16.9246 17.0751 17.0751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.1201 ( 4402 PWs) bands (ev): -59.4772 -59.4772 -59.4771 -59.4771 -31.8400 -31.8400 -31.8385 -31.8385 -28.5629 -28.5629 -28.5616 -28.5616 -28.3367 -28.3367 -28.3341 -28.3341 -0.8844 -0.8844 0.0927 0.0927 2.2980 2.2980 2.5758 2.5758 6.9865 6.9865 7.7126 7.7126 7.9082 7.9082 9.0469 9.0469 9.1482 9.1482 10.0172 10.0172 10.2377 10.2377 10.5828 10.5828 10.9337 10.9337 11.2564 11.2564 11.5622 11.5622 11.7833 11.7833 12.1655 12.1655 12.4079 12.4079 14.1092 14.1092 14.9948 14.9948 15.4845 15.4845 16.2106 16.2106 16.7474 16.7474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094-0.2403 ( 4410 PWs) bands (ev): -59.4772 -59.4772 -59.4772 -59.4772 -31.8393 -31.8393 -31.8393 -31.8393 -28.5624 -28.5624 -28.5621 -28.5621 -28.3356 -28.3356 -28.3352 -28.3352 -0.4081 -0.4081 -0.4080 -0.4080 2.3776 2.3776 2.3789 2.3789 7.2048 7.2048 7.2141 7.2141 8.6459 8.6459 8.6507 8.6507 9.5176 9.5176 9.5920 9.5920 10.4375 10.4375 10.5328 10.5328 11.3040 11.3040 11.3507 11.3507 11.5721 11.5721 11.6066 11.6066 12.3321 12.3321 12.4018 12.4018 14.6627 14.6627 14.6649 14.6649 15.3444 15.3444 15.3703 15.3703 17.1838 17.1838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2189-0.0000 ( 4406 PWs) bands (ev): -59.4772 -59.4772 -59.4771 -59.4771 -31.8397 -31.8397 -31.8389 -31.8389 -28.5627 -28.5627 -28.5619 -28.5619 -28.3362 -28.3362 -28.3346 -28.3346 -0.6005 -0.6005 -0.0262 -0.0262 2.1770 2.1770 2.3232 2.3232 6.8767 6.8767 6.9018 6.9018 8.8102 8.8102 9.3808 9.3808 9.6446 9.6446 9.6873 9.6873 10.1628 10.1628 10.5774 10.5774 10.8631 10.8631 11.3388 11.3388 11.6912 11.6912 11.8706 11.8706 12.0960 12.0960 12.1172 12.1172 14.7118 14.7118 15.5977 15.5977 16.0253 16.0253 16.1070 16.1070 16.7577 16.7577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2189 0.1201 ( 4404 PWs) bands (ev): -59.4772 -59.4772 -59.4772 -59.4772 -31.8396 -31.8396 -31.8390 -31.8390 -28.5626 -28.5626 -28.5620 -28.5620 -28.3359 -28.3359 -28.3348 -28.3348 -0.4510 -0.4510 -0.0007 -0.0007 1.9148 1.9148 2.1371 2.1371 7.0450 7.0450 7.3495 7.3495 8.5889 8.5889 9.3922 9.3922 9.6101 9.6101 9.8155 9.8155 9.9799 9.9799 10.5544 10.5544 10.9960 10.9960 11.3787 11.3787 11.5378 11.5378 11.9867 11.9867 12.1862 12.1862 12.2874 12.2874 14.6503 14.6503 15.4207 15.4207 15.6362 15.6362 15.8166 15.8166 16.5330 16.5330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2189-0.2403 ( 4390 PWs) bands (ev): -59.4772 -59.4772 -59.4772 -59.4772 -31.8393 -31.8393 -31.8393 -31.8393 -28.5624 -28.5624 -28.5623 -28.5623 -28.3354 -28.3354 -28.3353 -28.3353 -0.1331 -0.1331 -0.1330 -0.1330 1.8081 1.8081 1.8086 1.8086 7.4691 7.4691 7.4715 7.4715 8.8835 8.8835 8.8953 8.8953 9.6624 9.6624 9.7405 9.7405 10.2021 10.2021 10.2894 10.2894 10.9863 10.9863 10.9873 10.9873 12.0689 12.0689 12.0851 12.0851 12.4399 12.4399 12.4555 12.4555 14.5786 14.5786 14.6008 14.6008 15.5460 15.5460 15.5901 15.5901 16.4589 16.4589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4391 PWs) bands (ev): -59.4712 -59.4712 -59.4711 -59.4711 -31.8582 -31.8582 -31.8562 -31.8562 -28.5970 -28.5970 -28.5955 -28.5955 -28.3449 -28.3449 -28.3410 -28.3410 -0.5503 -0.5503 0.8746 0.8746 2.9987 2.9987 3.1348 3.1348 7.4313 7.4313 8.0283 8.0283 8.5788 8.5788 8.7936 8.7936 8.9069 8.9069 9.2799 9.2799 9.6306 9.6306 9.9375 9.9375 10.6642 10.6642 11.2302 11.2302 11.4561 11.4561 11.6733 11.6733 11.7668 11.7668 11.8632 11.8632 13.0233 13.0233 13.3607 13.3607 15.2255 15.2255 15.8408 15.8408 15.9401 15.9401 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1201 ( 4375 PWs) bands (ev): -59.4712 -59.4712 -59.4711 -59.4711 -31.8578 -31.8578 -31.8565 -31.8565 -28.5968 -28.5968 -28.5957 -28.5957 -28.3443 -28.3443 -28.3415 -28.3415 -0.3666 -0.3666 0.6470 0.6470 2.9812 2.9812 3.1121 3.1121 7.3226 7.3226 8.2716 8.2716 8.2934 8.2934 8.6956 8.6956 8.9574 8.9574 9.3478 9.3478 9.4599 9.4599 10.0720 10.0720 11.0161 11.0161 11.0868 11.0868 11.1975 11.1975 11.6061 11.6061 12.2437 12.2437 12.4356 12.4356 13.1632 13.1632 13.4746 13.4746 15.3299 15.3299 15.7778 15.7778 15.9476 15.9476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2403 ( 4396 PWs) bands (ev): -59.4711 -59.4711 -59.4711 -59.4711 -31.8572 -31.8572 -31.8572 -31.8572 -28.5966 -28.5966 -28.5960 -28.5960 -28.3433 -28.3433 -28.3425 -28.3425 0.1139 0.1139 0.1141 0.1141 3.0363 3.0363 3.0406 3.0406 7.4591 7.4591 7.4664 7.4664 8.8370 8.8370 8.8611 8.8611 8.9072 8.9072 8.9522 8.9522 10.0905 10.0905 10.1194 10.1194 10.9405 10.9405 11.0030 11.0030 11.2660 11.2660 11.3509 11.3509 12.5994 12.5994 12.6243 12.6243 13.6141 13.6141 13.6376 13.6376 15.4927 15.4927 15.5097 15.5097 15.9098 15.9101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1094-0.0000 ( 4393 PWs) bands (ev): -59.4712 -59.4712 -59.4711 -59.4711 -31.8580 -31.8580 -31.8564 -31.8564 -28.5969 -28.5969 -28.5957 -28.5957 -28.3445 -28.3445 -28.3413 -28.3413 -0.4106 -0.4106 0.7752 0.7752 2.9639 2.9639 3.0110 3.0110 7.3991 7.3991 7.7679 7.7679 8.4918 8.4918 8.9794 8.9794 9.0567 9.0567 9.6506 9.6506 9.6658 9.6658 10.0513 10.0513 10.6030 10.6030 10.9583 10.9583 11.4129 11.4129 11.5223 11.5223 11.6423 11.6423 11.8063 11.8063 13.4154 13.4154 14.0390 14.0390 15.4424 15.4424 15.5244 15.5244 15.9461 15.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1094 0.1201 ( 4380 PWs) bands (ev): -59.4712 -59.4712 -59.4711 -59.4711 -31.8578 -31.8578 -31.8566 -31.8566 -28.5968 -28.5968 -28.5958 -28.5958 -28.3441 -28.3441 -28.3418 -28.3418 -0.2367 -0.2367 0.6303 0.6303 2.7855 2.7855 3.0160 3.0160 7.4000 7.4000 8.0151 8.0151 8.3270 8.3270 8.7590 8.7590 9.0785 9.0785 9.5061 9.5061 9.7044 9.7044 10.2222 10.2222 10.7548 10.7548 10.9855 10.9855 11.1579 11.1579 11.7872 11.7872 11.9301 11.9301 12.3238 12.3238 13.4217 13.4217 13.9511 13.9511 15.2879 15.2879 15.4443 15.4443 15.8407 15.8407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1094-0.2403 ( 4388 PWs) bands (ev): -59.4711 -59.4711 -59.4711 -59.4711 -31.8572 -31.8572 -31.8572 -31.8572 -28.5965 -28.5965 -28.5960 -28.5960 -28.3433 -28.3433 -28.3426 -28.3426 0.2020 0.2020 0.2022 0.2022 2.8263 2.8263 2.8293 2.8293 7.6530 7.6530 7.6625 7.6625 8.4777 8.4777 8.4835 8.4835 9.3248 9.3248 9.3399 9.3399 10.0426 10.0426 10.0498 10.0498 10.8940 10.8940 10.9477 10.9477 11.5053 11.5053 11.5371 11.5371 12.3703 12.3703 12.4099 12.4099 13.8795 13.8795 13.8911 13.8911 14.9103 14.9103 14.9381 14.9381 16.1411 16.1476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2189-0.0000 ( 4392 PWs) bands (ev): -59.4712 -59.4712 -59.4711 -59.4711 -31.8575 -31.8575 -31.8569 -31.8569 -28.5967 -28.5967 -28.5959 -28.5959 -28.3438 -28.3438 -28.3421 -28.3421 -0.0330 -0.0330 0.4392 0.4392 2.8639 2.8639 2.9037 2.9037 7.3816 7.3816 7.4839 7.4839 8.4351 8.4351 8.6922 8.6922 9.5820 9.5820 9.7703 9.7703 10.0885 10.0885 10.1657 10.1657 10.6428 10.6428 11.0752 11.0752 11.2214 11.2214 11.3300 11.3300 11.5124 11.5124 11.7758 11.7758 14.0585 14.0585 14.4296 14.4296 15.2661 15.2661 15.3386 15.3386 16.5633 16.5634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2189 0.1201 ( 4396 PWs) bands (ev): -59.4711 -59.4711 -59.4711 -59.4711 -31.8575 -31.8575 -31.8570 -31.8570 -28.5966 -28.5966 -28.5961 -28.5961 -28.3435 -28.3435 -28.3424 -28.3424 0.1013 0.1013 0.4662 0.4662 2.6070 2.6070 2.7551 2.7551 7.5743 7.5743 7.7450 7.7450 8.3295 8.3295 8.5923 8.5923 9.4197 9.4197 9.7237 9.7237 10.0485 10.0485 10.3520 10.3520 10.6831 10.6831 10.8709 10.8709 11.2933 11.2933 11.6018 11.6018 11.8931 11.8931 12.0447 12.0447 13.7655 13.7655 14.2750 14.2750 14.9381 14.9381 15.5759 15.5759 15.9305 15.9305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2189-0.2403 ( 4388 PWs) bands (ev): -59.4711 -59.4711 -59.4711 -59.4711 -31.8572 -31.8572 -31.8572 -31.8572 -28.5964 -28.5964 -28.5962 -28.5962 -28.3431 -28.3431 -28.3428 -28.3428 0.3707 0.3707 0.3708 0.3708 2.4807 2.4807 2.4817 2.4817 7.9752 7.9752 7.9879 7.9879 8.2023 8.2023 8.2131 8.2131 9.6798 9.6798 9.6813 9.6813 9.9291 9.9291 9.9423 9.9423 10.9138 10.9138 10.9611 10.9611 11.6566 11.6566 11.6787 11.6787 12.2519 12.2519 12.2696 12.2696 13.6590 13.6590 13.6765 13.6765 15.1679 15.1679 15.1963 15.1963 16.0019 16.0019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4379 PWs) bands (ev): -59.4651 -59.4651 -59.4650 -59.4650 -31.8763 -31.8763 -31.8753 -31.8753 -28.6347 -28.6347 -28.6339 -28.6339 -28.3461 -28.3461 -28.3439 -28.3439 0.4684 0.4684 1.4971 1.4971 3.4361 3.4361 3.4801 3.4801 6.9944 6.9944 7.7746 7.7746 7.8387 7.8387 8.4398 8.4398 9.0353 9.0353 9.7030 9.7030 9.7103 9.7103 9.8539 9.8539 10.3613 10.3613 10.8707 10.8707 11.4460 11.4460 11.5161 11.5161 11.7200 11.7200 11.8852 11.8852 13.3226 13.3226 13.3742 13.3742 14.9581 14.9581 15.1582 15.1582 15.6510 15.6510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1201 ( 4372 PWs) bands (ev): -59.4651 -59.4651 -59.4650 -59.4650 -31.8762 -31.8762 -31.8754 -31.8754 -28.6347 -28.6347 -28.6339 -28.6339 -28.3458 -28.3458 -28.3441 -28.3441 0.6315 0.6315 1.3895 1.3895 3.3439 3.3439 3.4323 3.4323 6.9092 6.9092 7.4507 7.4507 7.9453 7.9453 8.6663 8.6663 8.7483 8.7483 9.3545 9.3545 10.0581 10.0581 10.1872 10.1872 10.8397 10.8397 11.0153 11.0153 11.2033 11.2033 11.2761 11.2761 11.8310 11.8310 12.1655 12.1655 13.3844 13.3844 13.4652 13.4652 14.7098 14.7098 15.4023 15.4023 15.4998 15.4998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2403 ( 4350 PWs) bands (ev): -59.4651 -59.4651 -59.4651 -59.4651 -31.8759 -31.8759 -31.8757 -31.8757 -28.6346 -28.6346 -28.6340 -28.6340 -28.3454 -28.3454 -28.3445 -28.3445 1.0301 1.0301 1.0318 1.0318 3.3278 3.3278 3.3344 3.3344 6.9794 6.9794 7.0052 7.0052 8.1544 8.1544 8.1843 8.1843 9.4223 9.4223 9.4540 9.4540 10.1174 10.1174 10.1183 10.1183 10.6981 10.6981 10.7382 10.7382 11.2914 11.2914 11.3026 11.3026 12.4929 12.4929 12.5233 12.5233 13.6205 13.6205 13.6436 13.6436 14.2913 14.2913 14.3001 14.3001 16.1316 16.1328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1094-0.0000 ( 4385 PWs) bands (ev): -59.4651 -59.4651 -59.4650 -59.4650 -31.8763 -31.8763 -31.8754 -31.8754 -28.6347 -28.6347 -28.6339 -28.6339 -28.3460 -28.3460 -28.3440 -28.3440 0.5329 0.5329 1.3250 1.3250 3.5046 3.5046 3.6481 3.6481 7.1863 7.1863 7.6906 7.6906 7.8532 7.8532 8.2186 8.2186 9.2167 9.2167 9.4540 9.4540 9.5306 9.5306 9.9754 9.9754 10.3939 10.3939 10.6668 10.6668 11.1966 11.1966 11.2765 11.2765 11.5088 11.5088 11.8491 11.8491 13.6280 13.6280 13.8695 13.8695 15.2448 15.2448 15.3566 15.3566 15.7178 15.7178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1094 0.1201 ( 4374 PWs) bands (ev): -59.4651 -59.4651 -59.4650 -59.4650 -31.8761 -31.8761 -31.8755 -31.8755 -28.6347 -28.6347 -28.6340 -28.6340 -28.3457 -28.3457 -28.3442 -28.3442 0.6815 0.6815 1.2738 1.2738 3.3836 3.3836 3.5500 3.5500 7.0506 7.0506 7.5545 7.5545 7.9008 7.9008 8.3084 8.3084 8.9315 8.9315 9.2835 9.2835 9.8036 9.8036 10.1873 10.1873 10.3784 10.3784 10.9818 10.9818 11.3003 11.3003 11.3800 11.3800 11.6943 11.6943 12.1467 12.1467 13.5229 13.5229 13.8596 13.8596 14.7122 14.7122 15.3539 15.3539 15.7239 15.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1094-0.2403 ( 4372 PWs) bands (ev): -59.4651 -59.4651 -59.4651 -59.4651 -31.8759 -31.8759 -31.8758 -31.8758 -28.6346 -28.6346 -28.6341 -28.6341 -28.3454 -28.3454 -28.3446 -28.3446 1.0224 1.0224 1.0239 1.0239 3.3614 3.3614 3.3656 3.3656 7.1575 7.1575 7.1707 7.1707 8.0302 8.0302 8.0445 8.0445 9.2717 9.2717 9.2750 9.2750 9.8880 9.8880 9.9025 9.9025 10.9459 10.9459 10.9543 10.9543 11.1834 11.1834 11.2133 11.2133 12.4298 12.4298 12.4508 12.4508 13.6409 13.6409 13.6787 13.6787 14.6059 14.6059 14.6506 14.6506 16.3048 16.3059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2189-0.0000 ( 4385 PWs) bands (ev): -59.4651 -59.4651 -59.4651 -59.4651 -31.8761 -31.8761 -31.8756 -31.8756 -28.6347 -28.6347 -28.6340 -28.6340 -28.3457 -28.3457 -28.3443 -28.3443 0.7174 0.7174 1.0009 1.0009 3.6820 3.6820 3.8102 3.8102 7.6106 7.6106 7.6885 7.6885 7.7985 7.7985 8.3298 8.3298 8.8041 8.8041 8.9638 8.9638 9.4119 9.4119 9.4695 9.4695 10.4667 10.4667 10.8912 10.8912 10.9370 10.9370 11.1876 11.1876 11.5536 11.5536 11.6472 11.6472 14.0670 14.0670 14.0998 14.0998 15.4326 15.4326 15.5226 15.5226 16.2138 16.2138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2189 0.1201 ( 4385 PWs) bands (ev): -59.4651 -59.4651 -59.4651 -59.4651 -31.8760 -31.8760 -31.8757 -31.8757 -28.6346 -28.6346 -28.6341 -28.6341 -28.3455 -28.3455 -28.3445 -28.3445 0.8236 0.8236 1.0387 1.0387 3.5327 3.5327 3.6444 3.6444 7.2986 7.2986 7.4724 7.4724 8.0358 8.0358 8.5541 8.5541 8.6656 8.6656 8.8067 8.8067 9.5997 9.5997 9.9946 9.9946 10.1656 10.1656 10.6468 10.6468 11.1807 11.1807 11.3811 11.3811 11.9464 11.9464 12.1006 12.1006 13.8086 13.8086 13.9885 13.9885 15.2275 15.2275 15.5536 15.5536 16.1452 16.1452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2189-0.2403 ( 4384 PWs) bands (ev): -59.4651 -59.4651 -59.4651 -59.4651 -31.8759 -31.8759 -31.8758 -31.8758 -28.6345 -28.6345 -28.6343 -28.6343 -28.3451 -28.3451 -28.3449 -28.3449 1.0092 1.0092 1.0098 1.0098 3.4262 3.4262 3.4271 3.4271 7.2666 7.2666 7.2753 7.2753 8.1185 8.1185 8.1376 8.1376 9.1361 9.1361 9.1485 9.1485 9.3996 9.3996 9.4029 9.4029 10.9566 10.9566 10.9630 10.9630 11.2340 11.2340 11.2431 11.2431 12.4051 12.4051 12.4125 12.4125 13.5660 13.5660 13.5836 13.5836 15.3264 15.3264 15.3409 15.3409 16.6647 16.6769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4362 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8837 -31.8837 -31.8837 -31.8837 -28.6507 -28.6507 -28.6507 -28.6507 -28.3447 -28.3447 -28.3447 -28.3447 1.4214 1.4214 1.4214 1.4214 3.6355 3.6355 3.6355 3.6355 6.5928 6.5928 6.5928 6.5928 8.2546 8.2546 8.2546 8.2546 9.4395 9.4395 9.4395 9.4395 10.0377 10.0377 10.0377 10.0377 10.3567 10.3567 10.3567 10.3567 11.4584 11.4584 11.4584 11.4584 11.8655 11.8655 11.8655 11.8655 13.6432 13.6432 13.6432 13.6432 15.2922 15.2922 15.2922 15.2922 15.7877 15.7877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1201 ( 4344 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8838 -31.8838 -31.8837 -31.8837 -28.6510 -28.6510 -28.6505 -28.6505 -28.3450 -28.3450 -28.3443 -28.3443 1.5060 1.5060 1.5083 1.5083 3.5163 3.5163 3.5195 3.5195 6.3782 6.3782 6.3861 6.3861 8.3870 8.3870 8.3966 8.3966 9.4327 9.4327 9.5064 9.5064 9.8378 9.8378 9.8922 9.8922 10.9170 10.9170 10.9460 10.9460 11.3465 11.3465 11.4265 11.4265 11.7502 11.7502 11.7657 11.7657 13.7007 13.7007 13.7155 13.7155 14.7264 14.7264 14.7807 14.7807 16.0316 16.0319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2403 ( 4340 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8838 -31.8838 -31.8837 -31.8837 -28.6511 -28.6511 -28.6504 -28.6504 -28.3451 -28.3451 -28.3442 -28.3442 1.6029 1.6029 1.6067 1.6067 3.3829 3.3829 3.3884 3.3884 6.2099 6.2099 6.2251 6.2251 8.3870 8.3870 8.4035 8.4035 9.7405 9.7405 9.8159 9.8159 10.0734 10.0734 10.1372 10.1372 10.4369 10.4369 10.4470 10.4470 11.1001 11.1001 11.1010 11.1010 12.7272 12.7272 12.7782 12.7782 13.7148 13.7148 13.7386 13.7386 13.9367 13.9367 13.9441 13.9441 16.1469 16.1470 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1094 0.0000 ( 4372 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8839 -31.8839 -31.8836 -31.8836 -28.6509 -28.6509 -28.6506 -28.6506 -28.3451 -28.3451 -28.3443 -28.3443 1.3285 1.3285 1.3305 1.3305 3.8481 3.8481 3.8689 3.8689 6.8340 6.8340 6.8431 6.8431 8.0657 8.0657 8.1142 8.1142 8.9465 8.9465 8.9621 8.9621 9.7430 9.7430 9.8159 9.8159 10.7644 10.7644 10.8556 10.8556 11.0405 11.0405 11.0406 11.0406 11.7950 11.7950 11.7967 11.7967 13.9311 13.9311 13.9792 13.9792 15.2122 15.2122 15.2313 15.2313 16.0909 16.0911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1094 0.1201 ( 4366 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8838 -31.8838 -31.8837 -31.8837 -28.6510 -28.6510 -28.6505 -28.6505 -28.3451 -28.3451 -28.3443 -28.3443 1.3939 1.3939 1.4189 1.4189 3.6893 3.6893 3.8110 3.8110 6.4716 6.4716 6.6623 6.6623 8.3934 8.3934 8.4549 8.4549 8.5297 8.5297 8.7853 8.7853 10.0007 10.0007 10.2433 10.2433 10.4632 10.4632 10.9801 10.9801 11.0449 11.0449 11.2719 11.2719 11.9934 11.9934 12.0351 12.0351 13.7834 13.7834 13.9993 13.9993 14.6240 14.6240 15.4499 15.4499 16.1287 16.1287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1094-0.2403 ( 4352 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8838 -31.8838 -31.8837 -31.8837 -28.6510 -28.6510 -28.6505 -28.6505 -28.3451 -28.3451 -28.3443 -28.3443 1.4899 1.4899 1.4931 1.4931 3.6254 3.6254 3.6285 3.6285 6.3801 6.3801 6.3846 6.3846 8.2533 8.2533 8.2576 8.2576 9.1633 9.1633 9.1738 9.1738 9.6461 9.6461 9.7004 9.7004 10.9977 10.9977 11.0484 11.0484 11.2724 11.2724 11.2811 11.2811 12.3028 12.3028 12.3155 12.3155 13.8002 13.8002 13.8494 13.8494 14.6857 14.6857 14.7098 14.7098 16.3105 16.3109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2189 0.0000 ( 4370 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8840 -31.8840 -31.8836 -31.8836 -28.6511 -28.6511 -28.6505 -28.6505 -28.3453 -28.3453 -28.3441 -28.3441 1.2012 1.2012 1.2028 1.2028 4.2282 4.2282 4.2643 4.2643 7.4004 7.4004 7.4073 7.4073 7.6131 7.6131 7.6469 7.6469 8.5477 8.5477 8.5634 8.5634 9.2625 9.2625 9.3844 9.3844 10.4914 10.4914 10.6476 10.6476 11.0437 11.0437 11.1573 11.1573 11.6054 11.6054 11.6691 11.6691 14.3002 14.3002 14.3155 14.3155 15.4382 15.4382 15.4646 15.4646 16.7081 16.7081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2189 0.1201 ( 4366 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8839 -31.8839 -31.8836 -31.8836 -28.6510 -28.6510 -28.6506 -28.6506 -28.3452 -28.3452 -28.3443 -28.3443 1.2633 1.2633 1.2754 1.2754 4.0983 4.0983 4.1868 4.1868 6.9135 6.9135 6.9951 6.9951 7.6314 7.6314 7.9734 7.9734 8.4948 8.4948 8.5398 8.5398 9.7749 9.7749 9.8825 9.8825 9.9462 9.9462 10.5409 10.5409 11.2135 11.2135 11.3198 11.3198 12.0670 12.0670 12.2600 12.2600 14.0980 14.0980 14.2074 14.2074 15.3024 15.3024 15.4871 15.4871 16.3749 16.3749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2189-0.2403 ( 4340 PWs) bands (ev): -59.4626 -59.4626 -59.4626 -59.4626 -31.8838 -31.8838 -31.8837 -31.8837 -28.6509 -28.6509 -28.6507 -28.6507 -28.3448 -28.3448 -28.3446 -28.3446 1.3417 1.3417 1.3430 1.3430 4.0255 4.0255 4.0258 4.0258 6.7258 6.7258 6.7444 6.7444 7.6680 7.6680 7.7079 7.7079 8.7656 8.7656 8.7894 8.7894 9.4793 9.4793 9.4934 9.4934 10.8006 10.8006 10.8233 10.8233 11.3263 11.3263 11.3270 11.3270 12.5425 12.5425 12.5477 12.5477 13.9203 13.9203 13.9427 13.9427 15.4880 15.4880 15.4928 15.4928 16.4410 16.4410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8962 ev ! total energy = -476.20476832 Ry Harris-Foulkes estimate = -476.20476831 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.60869022 Ry hartree contribution = 117.04562037 Ry xc contribution = -104.48352760 Ry ewald contribution = -307.15817082 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 11 iterations Writing output data file As2Ru.save init_run : 2.94s CPU 3.23s WALL ( 1 calls) electrons : 83.02s CPU 83.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.58s WALL ( 1 calls) potinit : 0.07s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 68.60s CPU 69.22s WALL ( 11 calls) sum_band : 12.92s CPU 13.07s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.11s WALL ( 12 calls) newd : 1.28s CPU 1.28s WALL ( 12 calls) mix_rho : 0.08s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.16s WALL ( 1035 calls) cegterg : 66.21s CPU 66.80s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.76s WALL ( 495 calls) addusdens : 0.54s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 45.78s CPU 46.90s WALL ( 1752 calls) s_psi : 3.19s CPU 3.21s WALL ( 1752 calls) g_psi : 0.08s CPU 0.09s WALL ( 1212 calls) cdiaghg : 11.71s CPU 11.32s WALL ( 1707 calls) cegterg:over : 2.68s CPU 2.45s WALL ( 1212 calls) cegterg:upda : 0.78s CPU 1.17s WALL ( 1212 calls) cegterg:last : 0.42s CPU 0.65s WALL ( 495 calls) Called by h_psi: h_psi:vloc : 41.45s CPU 42.22s WALL ( 1752 calls) h_psi:vnl : 4.30s CPU 4.60s WALL ( 1752 calls) add_vuspsi : 1.88s CPU 2.31s WALL ( 1752 calls) General routines calbec : 3.57s CPU 3.33s WALL ( 2247 calls) fft : 0.29s CPU 0.35s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 50.49s CPU 50.17s WALL ( 368400 calls) interpolate : 0.11s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 42.17s CPU 35.40s WALL ( 368848 calls) PWSCF : 1m30.51s CPU 1m34.10s WALL This run was terminated on: 16:45:26 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=