Program PWSCF v.5.1.1 starts on 20Jul2015 at 3:58: 2 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 92 56 15 5046 2400 354 Max 93 57 16 5050 2424 361 Sum 4441 2719 761 242277 115771 17193 bravais-lattice index = 14 lattice parameter (alat) = 11.4971 a.u. unit-cell volume = 1892.1612 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.497093 celldm(2)= 1.100427 celldm(3)= 1.259533 celldm(4)= -0.382522 celldm(5)= -0.233954 celldm(6)= 0.088025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.096865 1.096156 0.000000 ) a(3) = ( -0.294673 -0.457637 1.135852 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.088368 0.223826 ) b(2) = ( 0.000000 0.912279 0.367559 ) b(3) = ( 0.000000 0.000000 0.880396 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2200991), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4401982), wk = 0.0125000 k( 4) = ( 0.0000000 0.2280698 0.0918898), wk = 0.0250000 k( 5) = ( 0.0000000 0.2280698 0.3119889), wk = 0.0250000 k( 6) = ( 0.0000000 0.2280698 -0.3483084), wk = 0.0250000 k( 7) = ( 0.0000000 0.2280698 -0.1282093), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4561395 -0.1837796), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4561395 0.0363195), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4561395 -0.6239778), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0176736 0.0447651), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0176736 0.2648643), wk = 0.0250000 k( 13) = ( 0.2000000 -0.0176736 -0.3954331), wk = 0.0250000 k( 14) = ( 0.2000000 -0.0176736 -0.1753340), wk = 0.0250000 k( 15) = ( 0.2000000 0.2103962 0.1366549), wk = 0.0250000 k( 16) = ( 0.2000000 0.2103962 0.3567540), wk = 0.0250000 k( 17) = ( 0.2000000 0.2103962 -0.3035433), wk = 0.0250000 k( 18) = ( 0.2000000 0.2103962 -0.0834442), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4738132 -0.1390144), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4738132 0.0810847), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4738132 -0.5792127), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4738132 -0.3591136), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2457434 -0.0471246), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2457434 0.1729745), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2457434 -0.4873229), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2457434 -0.2672238), wk = 0.0250000 k( 27) = ( 0.4000000 -0.0353472 0.0895303), wk = 0.0250000 k( 28) = ( 0.4000000 -0.0353472 0.3096294), wk = 0.0250000 k( 29) = ( 0.4000000 -0.0353472 -0.3506679), wk = 0.0250000 k( 30) = ( 0.4000000 -0.0353472 -0.1305688), wk = 0.0250000 k( 31) = ( 0.4000000 0.1927225 0.1814201), wk = 0.0250000 k( 32) = ( 0.4000000 0.1927225 0.4015192), wk = 0.0250000 k( 33) = ( 0.4000000 0.1927225 -0.2587781), wk = 0.0250000 k( 34) = ( 0.4000000 0.1927225 -0.0386790), wk = 0.0250000 k( 35) = ( 0.4000000 -0.4914868 -0.0942493), wk = 0.0250000 k( 36) = ( 0.4000000 -0.4914868 0.1258498), wk = 0.0250000 k( 37) = ( 0.4000000 -0.4914868 -0.5344475), wk = 0.0250000 k( 38) = ( 0.4000000 -0.4914868 -0.3143484), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2634170 -0.0023595), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2634170 0.2177396), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2634170 -0.4425577), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2634170 -0.2224586), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 242277 G-vectors FFT dimensions: ( 72, 80, 96) Smooth grid: 115771 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 612, 58) NL pseudopotentials 0.77 Mb ( 306, 164) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5047) G-vector shells 0.04 Mb ( 4997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 612, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.99813, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 60.1 secs per-process dynamical memory: 63.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.29E-04, avg # of iterations = 1.7 total cpu time spent up to now is 118.9 secs total energy = -392.38574972 Ry Harris-Foulkes estimate = -392.51291278 Ry estimated scf accuracy < 0.34826369 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 143.5 secs total energy = -392.40289686 Ry Harris-Foulkes estimate = -392.41801523 Ry estimated scf accuracy < 0.05681001 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 5.0 total cpu time spent up to now is 173.6 secs total energy = -392.40917796 Ry Harris-Foulkes estimate = -392.40887189 Ry estimated scf accuracy < 0.01032748 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 3.2 total cpu time spent up to now is 199.4 secs total energy = -392.41021473 Ry Harris-Foulkes estimate = -392.40976817 Ry estimated scf accuracy < 0.00139354 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 6.1 total cpu time spent up to now is 232.4 secs total energy = -392.41033747 Ry Harris-Foulkes estimate = -392.41035478 Ry estimated scf accuracy < 0.00010546 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 2.4 total cpu time spent up to now is 259.4 secs total energy = -392.41036525 Ry Harris-Foulkes estimate = -392.41036601 Ry estimated scf accuracy < 0.00001531 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 2.1 total cpu time spent up to now is 285.9 secs total energy = -392.41037011 Ry Harris-Foulkes estimate = -392.41036888 Ry estimated scf accuracy < 0.00000245 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 2.5 total cpu time spent up to now is 313.5 secs total energy = -392.41037094 Ry Harris-Foulkes estimate = -392.41037074 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 342.7 secs total energy = -392.41037119 Ry Harris-Foulkes estimate = -392.41037104 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.1 total cpu time spent up to now is 368.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14475 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7928 -16.7928 -16.1443 -16.1443 -15.0734 -15.0734 -14.4847 -14.4847 -6.6610 -6.6610 -6.0336 -6.0336 -4.8245 -4.8245 -4.5836 -4.5836 -4.3812 -4.3812 -3.9615 -3.9615 -3.7256 -3.7256 -3.3419 -3.3419 -3.0132 -3.0132 -2.9354 -2.9354 -2.5512 -2.5512 -1.3207 -1.3207 1.1697 1.1697 3.7426 3.7426 4.1117 4.1117 4.3860 4.3860 4.8915 4.8916 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 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 0.2201 ( 14469 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7919 -16.7919 -16.1438 -16.1438 -15.0766 -15.0766 -14.4843 -14.4843 -6.6222 -6.6222 -6.0516 -6.0516 -4.7604 -4.7604 -4.5773 -4.5773 -4.4095 -4.4095 -4.0506 -4.0506 -3.7197 -3.7197 -3.3400 -3.3400 -3.0290 -3.0290 -2.9542 -2.9542 -2.5480 -2.5480 -1.3946 -1.3946 1.5361 1.5361 3.6942 3.6942 4.0943 4.0943 4.3699 4.3699 4.6012 4.6012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4402 ( 14446 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1081 -44.1081 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7911 -16.7911 -16.1433 -16.1433 -15.0798 -15.0798 -14.4838 -14.4838 -6.5803 -6.5803 -6.0721 -6.0721 -4.6270 -4.6270 -4.5448 -4.5448 -4.5439 -4.5439 -4.1333 -4.1333 -3.7107 -3.7107 -3.3425 -3.3425 -3.0432 -3.0432 -2.9654 -2.9654 -2.5448 -2.5448 -1.4618 -1.4618 2.0626 2.0626 3.1703 3.1703 4.2481 4.2481 4.3382 4.3382 4.9383 4.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2281 0.0919 ( 14469 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8007 -43.8007 -16.7867 -16.7867 -16.1510 -16.1510 -15.0749 -15.0749 -14.4842 -14.4842 -6.6963 -6.6963 -5.9264 -5.9264 -4.7765 -4.7765 -4.5982 -4.5982 -4.4666 -4.4666 -4.0135 -4.0135 -3.8021 -3.8021 -3.2792 -3.2792 -3.0350 -3.0350 -2.9525 -2.9525 -2.5093 -2.5093 -1.3522 -1.3522 1.4839 1.4839 3.8485 3.8485 4.2124 4.2124 4.3003 4.3003 4.6738 4.6738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2281 0.3120 ( 14464 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7859 -16.7859 -16.1505 -16.1505 -15.0781 -15.0781 -14.4838 -14.4838 -6.6651 -6.6651 -5.9311 -5.9311 -4.6792 -4.6792 -4.6121 -4.6121 -4.5276 -4.5276 -4.0874 -4.0874 -3.7946 -3.7946 -3.2826 -3.2826 -3.0500 -3.0500 -2.9651 -2.9651 -2.5074 -2.5074 -1.4219 -1.4219 1.9551 1.9551 3.5051 3.5051 4.0060 4.0060 4.5980 4.5980 4.7058 4.7058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2281-0.3483 ( 14464 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7865 -16.7865 -16.1497 -16.1497 -15.0779 -15.0779 -14.4834 -14.4834 -6.7136 -6.7136 -5.9192 -5.9192 -4.7261 -4.7261 -4.5755 -4.5755 -4.3475 -4.3475 -4.1882 -4.1882 -3.7889 -3.7889 -3.2776 -3.2776 -3.0295 -3.0295 -2.9585 -2.9585 -2.5038 -2.5038 -1.5083 -1.5083 2.2297 2.2297 2.9983 2.9983 4.1319 4.1319 4.1731 4.1731 4.7554 4.7560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2281-0.1282 ( 14481 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7874 -16.7874 -16.1502 -16.1502 -15.0748 -15.0748 -14.4838 -14.4838 -6.7428 -6.7428 -5.9157 -5.9157 -4.7782 -4.7782 -4.5879 -4.5879 -4.3550 -4.3550 -4.0642 -4.0642 -3.7958 -3.7958 -3.2746 -3.2746 -3.0166 -3.0166 -2.9449 -2.9449 -2.5059 -2.5059 -1.4434 -1.4434 1.6099 1.6099 3.5670 3.5670 3.9610 3.9610 4.3936 4.3936 4.5629 4.5629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4561-0.1838 ( 14436 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1078 -44.1078 -44.1069 -44.1069 -43.8326 -43.8326 -43.8316 -43.8316 -43.8018 -43.8018 -43.8008 -43.8008 -16.7805 -16.7805 -16.1579 -16.1579 -15.0764 -15.0764 -14.4837 -14.4837 -6.7266 -6.7266 -5.8049 -5.8049 -4.7897 -4.7897 -4.6141 -4.6141 -4.4898 -4.4898 -4.0806 -4.0806 -3.8711 -3.8711 -3.2259 -3.2259 -3.0602 -3.0602 -2.9636 -2.9636 -2.4670 -2.4670 -1.3826 -1.3826 1.9087 1.9087 3.4940 3.4940 4.1972 4.1972 4.5552 4.5552 4.6565 4.6565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4561 0.0363 ( 14469 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8317 -43.8317 -43.8018 -43.8018 -43.8008 -43.8008 -16.7812 -16.7812 -16.1571 -16.1571 -15.0763 -15.0763 -14.4833 -14.4833 -6.7679 -6.7679 -5.8092 -5.8092 -4.7471 -4.7471 -4.5986 -4.5986 -4.4371 -4.4371 -4.1103 -4.1103 -3.8643 -3.8643 -3.2258 -3.2258 -3.0362 -3.0362 -2.9604 -2.9604 -2.4644 -2.4644 -1.4697 -1.4697 2.1135 2.1135 3.2348 3.2348 3.9513 3.9513 4.2388 4.2389 4.7458 4.7458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4561-0.6240 ( 14474 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8317 -43.8317 -43.8018 -43.8018 -43.8008 -43.8008 -16.7819 -16.7819 -16.1563 -16.1563 -15.0761 -15.0761 -14.4829 -14.4829 -6.8068 -6.8068 -5.8133 -5.8133 -4.7319 -4.7319 -4.5847 -4.5847 -4.2658 -4.2658 -4.2300 -4.2300 -3.8637 -3.8637 -3.2223 -3.2223 -3.0160 -3.0160 -2.9483 -2.9483 -2.4614 -2.4614 -1.5574 -1.5574 2.4861 2.4861 2.7406 2.7406 3.9859 3.9860 4.0868 4.0868 4.5966 4.5967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0177 0.0448 ( 14495 PWs) bands (ev): -77.1631 -77.1631 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7901 -16.7901 -16.1351 -16.1351 -15.0745 -15.0745 -14.5062 -14.5062 -6.6836 -6.6836 -5.9029 -5.9029 -4.8065 -4.8065 -4.5891 -4.5891 -4.3619 -4.3619 -4.1489 -4.1489 -3.7556 -3.7556 -3.1933 -3.1933 -3.0151 -3.0151 -2.9433 -2.9433 -2.5386 -2.5386 -1.5164 -1.5164 1.4857 1.4857 3.6829 3.6829 4.0628 4.0628 4.2708 4.2708 4.9225 4.9226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0177 0.2649 ( 14484 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7892 -16.7892 -16.1346 -16.1346 -15.0764 -15.0764 -14.5072 -14.5072 -6.6368 -6.6368 -5.9116 -5.9116 -4.7530 -4.7530 -4.5761 -4.5761 -4.4032 -4.4032 -4.2619 -4.2619 -3.7480 -3.7480 -3.1995 -3.1995 -3.0407 -3.0407 -2.9611 -2.9611 -2.5477 -2.5477 -1.4546 -1.4546 1.7433 1.7433 3.5559 3.5559 3.9357 3.9357 4.3636 4.3636 4.8147 4.8147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0177-0.3954 ( 14488 PWs) bands (ev): -77.1631 -77.1631 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7884 -16.7884 -16.1343 -16.1343 -15.0793 -15.0793 -14.5065 -14.5065 -6.6018 -6.6018 -5.9327 -5.9327 -4.6635 -4.6635 -4.6030 -4.6030 -4.5149 -4.5149 -4.2246 -4.2246 -3.7460 -3.7460 -3.2085 -3.2085 -3.0410 -3.0410 -2.9671 -2.9671 -2.5507 -2.5507 -1.5344 -1.5344 2.2529 2.2529 2.9339 2.9339 4.2641 4.2641 4.2801 4.2802 4.9390 4.9390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0177-0.1753 ( 14503 PWs) bands (ev): -77.1631 -77.1631 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7893 -16.7893 -16.1347 -16.1347 -15.0773 -15.0773 -14.5056 -14.5056 -6.6514 -6.6514 -5.9217 -5.9217 -4.7706 -4.7706 -4.5953 -4.5953 -4.4204 -4.4204 -4.1239 -4.1239 -3.7540 -3.7540 -3.2098 -3.2098 -3.0245 -3.0245 -2.9416 -2.9416 -2.5413 -2.5413 -1.5957 -1.5957 1.8013 1.8013 3.4500 3.4500 4.1099 4.1099 4.3758 4.3758 4.5190 4.5190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2104 0.1367 ( 14465 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7848 -16.7848 -16.1404 -16.1404 -15.0761 -15.0761 -14.5059 -14.5059 -6.7319 -6.7319 -5.7755 -5.7755 -4.7608 -4.7608 -4.6830 -4.6830 -4.3958 -4.3958 -4.1017 -4.1017 -3.8235 -3.8235 -3.2031 -3.2031 -3.0301 -3.0301 -2.9635 -2.9635 -2.5013 -2.5013 -1.5488 -1.5488 1.7885 1.7885 3.7258 3.7258 4.0472 4.0472 4.2935 4.2936 4.6435 4.6435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2104 0.3568 ( 14477 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7840 -16.7840 -16.1400 -16.1400 -15.0780 -15.0780 -14.5069 -14.5069 -6.6903 -6.6903 -5.7746 -5.7746 -4.6859 -4.6859 -4.6582 -4.6582 -4.5285 -4.5285 -4.1617 -4.1617 -3.8145 -3.8145 -3.2087 -3.2087 -3.0524 -3.0524 -2.9828 -2.9828 -2.5101 -2.5101 -1.4910 -1.4910 2.1631 2.1631 3.2180 3.2180 4.0704 4.0704 4.4224 4.4224 4.7564 4.7564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2104-0.3035 ( 14486 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7847 -16.7847 -16.1395 -16.1395 -15.0774 -15.0774 -14.5065 -14.5065 -6.7370 -6.7370 -5.7778 -5.7778 -4.7267 -4.7267 -4.6756 -4.6756 -4.3745 -4.3745 -4.1433 -4.1433 -3.8165 -3.8165 -3.2086 -3.2086 -3.0326 -3.0326 -2.9612 -2.9612 -2.5112 -2.5112 -1.5856 -1.5856 2.3196 2.3196 2.8036 2.8036 4.0688 4.0688 4.1892 4.1892 4.7985 4.7985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2104-0.0834 ( 14485 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7855 -16.7855 -16.1399 -16.1399 -15.0754 -15.0754 -14.5055 -14.5055 -6.7762 -6.7762 -5.7789 -5.7789 -4.7720 -4.7720 -4.6901 -4.6901 -4.3247 -4.3247 -4.0278 -4.0278 -3.8272 -3.8272 -3.2204 -3.2204 -3.0090 -3.0090 -2.9346 -2.9346 -2.5018 -2.5018 -1.6474 -1.6474 1.8118 1.8118 3.3652 3.3652 3.9772 3.9772 4.3621 4.3621 4.5039 4.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4738-0.1390 ( 14451 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8316 -43.8316 -43.8018 -43.8018 -43.8008 -43.8008 -16.7803 -16.7803 -16.1437 -16.1437 -15.0778 -15.0778 -14.5081 -14.5081 -6.6737 -6.6737 -5.7967 -5.7967 -4.7696 -4.7696 -4.6286 -4.6286 -4.5185 -4.5185 -4.1293 -4.1293 -3.8296 -3.8296 -3.1710 -3.1710 -3.0348 -3.0348 -2.9692 -2.9692 -2.5220 -2.5220 -1.5033 -1.5033 2.1793 2.1793 3.3834 3.3834 4.0542 4.0542 4.4426 4.4426 4.6185 4.6185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4738 0.0811 ( 14468 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1078 -44.1078 -44.1069 -44.1069 -43.8326 -43.8326 -43.8317 -43.8317 -43.8018 -43.8018 -43.8008 -43.8008 -16.7810 -16.7810 -16.1431 -16.1431 -15.0762 -15.0762 -14.5092 -14.5092 -6.7065 -6.7065 -5.7922 -5.7922 -4.7470 -4.7470 -4.6431 -4.6431 -4.4285 -4.4285 -4.1946 -4.1946 -3.8185 -3.8185 -3.1581 -3.1581 -3.0412 -3.0412 -2.9654 -2.9654 -2.5290 -2.5290 -1.4627 -1.4627 2.1590 2.1590 3.1494 3.1494 3.9654 3.9654 4.1577 4.1577 4.7759 4.7759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4738-0.5792 ( 14497 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8317 -43.8317 -43.8018 -43.8018 -43.8009 -43.8009 -16.7817 -16.7817 -16.1426 -16.1426 -15.0756 -15.0756 -14.5087 -14.5087 -6.7548 -6.7548 -5.7865 -5.7865 -4.7422 -4.7422 -4.6908 -4.6908 -4.3344 -4.3344 -4.1415 -4.1415 -3.8150 -3.8150 -3.1609 -3.1609 -3.0169 -3.0169 -2.9480 -2.9480 -2.5272 -2.5272 -1.5603 -1.5603 2.2651 2.2651 2.8496 2.8496 4.0231 4.0231 4.0439 4.0439 4.7003 4.7003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4738-0.3591 ( 14452 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1078 -44.1078 -44.1069 -44.1069 -43.8326 -43.8326 -43.8316 -43.8316 -43.8018 -43.8018 -43.8008 -43.8008 -16.7810 -16.7810 -16.1432 -16.1432 -15.0772 -15.0772 -14.5076 -14.5076 -6.7246 -6.7246 -5.7897 -5.7897 -4.7634 -4.7634 -4.6820 -4.6820 -4.4268 -4.4268 -4.0653 -4.0653 -3.8285 -3.8285 -3.1625 -3.1625 -3.0315 -3.0315 -2.9436 -2.9436 -2.5199 -2.5199 -1.5998 -1.5998 2.2749 2.2749 3.0725 3.0725 3.9874 3.9874 4.1994 4.1994 4.8359 4.8361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2457-0.0471 ( 14502 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1081 -44.1081 -44.1067 -44.1067 -43.8329 -43.8329 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7857 -16.7857 -16.1383 -16.1383 -15.0762 -15.0762 -14.5083 -14.5083 -6.6124 -6.6124 -5.9472 -5.9472 -4.7555 -4.7555 -4.5948 -4.5948 -4.4598 -4.4598 -4.1993 -4.1993 -3.7486 -3.7486 -3.1602 -3.1602 -3.0215 -3.0215 -2.9549 -2.9549 -2.5609 -2.5609 -1.4700 -1.4700 1.7440 1.7440 3.8731 3.8731 3.9494 3.9494 4.2295 4.2295 4.6972 4.6972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2457 0.1730 ( 14495 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7863 -16.7863 -16.1377 -16.1377 -15.0746 -15.0746 -14.5095 -14.5095 -6.6564 -6.6564 -5.9186 -5.9186 -4.7704 -4.7704 -4.5933 -4.5933 -4.3250 -4.3250 -4.2970 -4.2970 -3.7418 -3.7418 -3.1518 -3.1518 -3.0298 -3.0298 -2.9415 -2.9415 -2.5686 -2.5686 -1.4255 -1.4255 1.7062 1.7062 3.4618 3.4618 3.9413 3.9413 4.4623 4.4623 4.6223 4.6223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2457-0.4873 ( 14468 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7855 -16.7855 -16.1374 -16.1374 -15.0775 -15.0775 -14.5088 -14.5088 -6.6263 -6.6263 -5.9296 -5.9296 -4.7281 -4.7281 -4.5961 -4.5961 -4.4682 -4.4682 -4.2080 -4.2080 -3.7381 -3.7381 -3.1649 -3.1649 -3.0240 -3.0240 -2.9568 -2.9568 -2.5687 -2.5687 -1.5083 -1.5083 2.2454 2.2454 2.9141 2.9141 4.1797 4.1797 4.2446 4.2446 4.6911 4.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2457-0.2672 ( 14489 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7848 -16.7848 -16.1380 -16.1380 -15.0791 -15.0791 -14.5077 -14.5077 -6.5794 -6.5794 -5.9605 -5.9605 -4.6939 -4.6939 -4.6119 -4.6119 -4.5433 -4.5433 -4.1795 -4.1795 -3.7464 -3.7464 -3.1579 -3.1579 -3.0469 -3.0469 -2.9461 -2.9461 -2.5611 -2.5611 -1.5504 -1.5504 2.1969 2.1969 3.2531 3.2531 4.0771 4.0771 4.5412 4.5412 4.6108 4.6109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0353 0.0895 ( 14534 PWs) bands (ev): -77.1631 -77.1631 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7857 -16.7857 -16.1194 -16.1194 -15.0764 -15.0764 -14.5412 -14.5412 -6.7033 -6.7033 -5.6816 -5.6816 -4.7785 -4.7785 -4.5960 -4.5960 -4.4886 -4.4886 -4.2358 -4.2358 -3.8123 -3.8123 -3.0988 -3.0988 -2.9956 -2.9956 -2.8538 -2.8538 -2.5095 -2.5095 -1.8681 -1.8681 2.0440 2.0440 3.5363 3.5363 3.8324 3.8324 4.3792 4.3792 4.7595 4.7595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0353 0.3096 ( 14499 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7849 -16.7849 -16.1192 -16.1192 -15.0770 -15.0770 -14.5430 -14.5430 -6.6580 -6.6580 -5.6729 -5.6729 -4.7984 -4.7984 -4.6013 -4.6013 -4.5168 -4.5168 -4.2960 -4.2960 -3.8069 -3.8069 -3.1069 -3.1069 -3.0055 -3.0055 -2.8670 -2.8670 -2.5240 -2.5240 -1.7609 -1.7609 2.1915 2.1915 3.2566 3.2566 3.9598 3.9598 4.3139 4.3139 4.8099 4.8099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0353-0.3507 ( 14503 PWs) bands (ev): -77.1631 -77.1631 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7842 -16.7842 -16.1191 -16.1191 -15.0784 -15.0784 -14.5437 -14.5437 -6.6178 -6.6178 -5.6801 -5.6801 -4.8537 -4.8537 -4.5935 -4.5935 -4.5117 -4.5117 -4.3111 -4.3111 -3.8090 -3.8090 -3.0758 -3.0758 -2.9821 -2.9821 -2.9293 -2.9293 -2.5402 -2.5402 -1.7267 -1.7267 2.5947 2.5947 2.6804 2.6804 4.2416 4.2416 4.3402 4.3402 4.8262 4.8262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0353-0.1306 ( 14501 PWs) bands (ev): -77.1631 -77.1631 -77.1628 -77.1628 -44.1082 -44.1082 -44.1066 -44.1066 -43.8330 -43.8330 -43.8312 -43.8312 -43.8019 -43.8019 -43.8007 -43.8007 -16.7849 -16.7849 -16.1193 -16.1193 -15.0777 -15.0777 -14.5419 -14.5419 -6.6657 -6.6657 -5.6881 -5.6881 -4.8180 -4.8180 -4.6044 -4.6044 -4.4968 -4.4968 -4.2320 -4.2320 -3.8129 -3.8129 -3.0607 -3.0607 -2.9838 -2.9838 -2.9219 -2.9219 -2.5289 -2.5289 -1.8260 -1.8260 2.2156 2.2156 3.2052 3.2052 4.0709 4.0709 4.3163 4.3163 4.6350 4.6350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1927 0.1814 ( 14516 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1081 -44.1081 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7826 -16.7826 -16.1204 -16.1204 -15.0783 -15.0783 -14.5438 -14.5438 -6.6803 -6.6803 -5.6718 -5.6718 -4.7747 -4.7747 -4.7098 -4.7098 -4.3640 -4.3640 -4.3061 -4.3061 -3.7554 -3.7554 -3.1099 -3.1099 -3.0191 -3.0191 -2.8996 -2.8996 -2.5299 -2.5299 -1.8271 -1.8271 2.2838 2.2838 3.5372 3.5372 3.8898 3.8898 4.3325 4.3326 4.5298 4.5298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1927 0.4015 ( 14477 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7819 -16.7819 -16.1202 -16.1202 -15.0790 -15.0790 -14.5456 -14.5456 -6.6327 -6.6327 -5.6674 -5.6674 -4.8011 -4.8011 -4.6525 -4.6525 -4.5347 -4.5347 -4.2753 -4.2753 -3.7516 -3.7516 -3.1219 -3.1219 -3.0260 -3.0260 -2.9019 -2.9019 -2.5517 -2.5517 -1.7236 -1.7236 2.5971 2.5971 2.9234 2.9234 4.1455 4.1455 4.2751 4.2751 4.6642 4.6642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1927-0.2588 ( 14478 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7826 -16.7826 -16.1201 -16.1201 -15.0765 -15.0765 -14.5466 -14.5466 -6.6757 -6.6757 -5.6580 -5.6580 -4.8186 -4.8186 -4.6947 -4.6947 -4.5184 -4.5184 -4.1631 -4.1631 -3.7520 -3.7520 -3.0658 -3.0658 -2.9909 -2.9909 -2.9480 -2.9480 -2.5640 -2.5640 -1.7067 -1.7067 2.1958 2.1958 2.9590 2.9590 4.0751 4.0751 4.2820 4.2820 4.6349 4.6349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1927-0.0387 ( 14477 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7833 -16.7833 -16.1202 -16.1202 -15.0759 -15.0759 -14.5448 -14.5448 -6.7206 -6.7206 -5.6634 -5.6634 -4.7891 -4.7891 -4.7361 -4.7361 -4.4373 -4.4373 -4.1185 -4.1185 -3.7555 -3.7555 -3.0473 -3.0473 -2.9886 -2.9886 -2.9538 -2.9538 -2.5448 -2.5448 -1.8079 -1.8079 2.0153 2.0153 3.2648 3.2648 4.0555 4.0556 4.3311 4.3311 4.5036 4.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4915-0.0942 ( 14482 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8316 -43.8316 -43.8018 -43.8018 -43.8008 -43.8008 -16.7801 -16.7801 -16.1200 -16.1200 -15.0803 -15.0803 -14.5479 -14.5479 -6.5845 -6.5845 -5.7755 -5.7755 -4.8149 -4.8149 -4.5952 -4.5952 -4.5514 -4.5514 -4.2536 -4.2536 -3.6722 -3.6722 -3.1205 -3.1205 -3.0401 -3.0401 -2.9115 -2.9115 -2.5875 -2.5875 -1.7506 -1.7506 2.7157 2.7157 3.1326 3.1326 4.1531 4.1531 4.2530 4.2530 4.2955 4.2955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4915 0.1258 ( 14480 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8317 -43.8317 -43.8018 -43.8018 -43.8008 -43.8008 -16.7808 -16.7808 -16.1198 -16.1198 -15.0772 -15.0772 -14.5500 -14.5500 -6.6226 -6.6226 -5.7502 -5.7502 -4.8200 -4.8200 -4.6736 -4.6736 -4.5058 -4.5058 -4.2000 -4.2000 -3.6710 -3.6710 -3.1028 -3.1028 -3.0130 -3.0130 -2.9182 -2.9182 -2.6093 -2.6093 -1.6617 -1.6617 2.2506 2.2506 3.1696 3.1696 3.9586 3.9586 4.1537 4.1537 4.8994 4.8994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4915-0.5344 ( 14460 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1078 -44.1078 -44.1069 -44.1069 -43.8326 -43.8326 -43.8316 -43.8316 -43.8018 -43.8018 -43.8008 -43.8008 -16.7814 -16.7814 -16.1197 -16.1197 -15.0748 -15.0748 -14.5510 -14.5510 -6.6697 -6.6697 -5.7278 -5.7278 -4.8386 -4.8386 -4.7227 -4.7227 -4.4926 -4.4926 -4.0831 -4.0831 -3.6733 -3.6733 -3.0499 -3.0499 -2.9869 -2.9869 -2.9420 -2.9420 -2.6293 -2.6293 -1.6445 -1.6445 1.9433 1.9433 3.1867 3.1867 3.8875 3.8876 4.1300 4.1301 4.8142 4.8142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4915-0.3143 ( 14483 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1079 -44.1079 -44.1069 -44.1069 -43.8326 -43.8326 -43.8316 -43.8316 -43.8018 -43.8018 -43.8008 -43.8008 -16.7807 -16.7807 -16.1199 -16.1199 -15.0779 -15.0779 -14.5489 -14.5489 -6.6348 -6.6348 -5.7502 -5.7502 -4.8335 -4.8335 -4.6900 -4.6900 -4.4962 -4.4962 -4.1329 -4.1329 -3.6749 -3.6749 -3.0618 -3.0618 -2.9919 -2.9919 -2.9656 -2.9656 -2.6098 -2.6098 -1.7316 -1.7316 2.2893 2.2893 3.1764 3.1764 3.9887 3.9887 4.1402 4.1402 4.7664 4.7665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2634-0.0024 ( 14510 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1081 -44.1081 -44.1068 -44.1068 -43.8329 -43.8329 -43.8314 -43.8314 -43.8019 -43.8019 -43.8008 -43.8008 -16.7831 -16.7831 -16.1190 -16.1190 -15.0784 -15.0784 -14.5453 -14.5453 -6.6104 -6.6104 -5.7823 -5.7823 -4.7615 -4.7615 -4.6724 -4.6724 -4.3925 -4.3925 -4.3470 -4.3470 -3.7153 -3.7153 -3.1069 -3.1069 -3.0212 -3.0212 -2.8644 -2.8644 -2.5743 -2.5743 -1.7846 -1.7846 2.2731 2.2731 3.5971 3.5971 3.7868 3.7868 4.3853 4.3853 4.4470 4.4470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2634 0.2177 ( 14486 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1068 -44.1068 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7838 -16.7838 -16.1188 -16.1188 -15.0753 -15.0753 -14.5474 -14.5474 -6.6494 -6.6494 -5.7505 -5.7505 -4.7631 -4.7631 -4.7043 -4.7043 -4.4901 -4.4901 -4.2072 -4.2072 -3.7144 -3.7144 -3.0885 -3.0885 -2.9881 -2.9881 -2.8819 -2.8819 -2.5881 -2.5881 -1.6947 -1.6947 1.9762 1.9762 3.3106 3.3106 3.9346 3.9346 4.4679 4.4679 4.5847 4.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2634-0.4426 ( 14475 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7830 -16.7830 -16.1187 -16.1187 -15.0766 -15.0766 -14.5481 -14.5481 -6.6088 -6.6088 -5.7614 -5.7614 -4.7851 -4.7851 -4.6807 -4.6807 -4.5706 -4.5706 -4.1802 -4.1802 -3.7170 -3.7170 -3.0571 -3.0571 -2.9715 -2.9715 -2.9323 -2.9323 -2.6115 -2.6115 -1.6618 -1.6618 2.1746 2.1746 3.0150 3.0150 4.0620 4.0620 4.3152 4.3152 4.7002 4.7002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2634-0.2225 ( 14461 PWs) bands (ev): -77.1630 -77.1630 -77.1628 -77.1628 -44.1080 -44.1080 -44.1067 -44.1067 -43.8328 -43.8328 -43.8314 -43.8314 -43.8018 -43.8018 -43.8008 -43.8008 -16.7824 -16.7824 -16.1189 -16.1189 -15.0797 -15.0797 -14.5460 -14.5460 -6.5664 -6.5664 -5.7965 -5.7965 -4.7817 -4.7817 -4.6388 -4.6388 -4.5423 -4.5423 -4.2654 -4.2654 -3.7181 -3.7181 -3.0767 -3.0767 -2.9951 -2.9951 -2.9194 -2.9194 -2.6007 -2.6007 -1.7473 -1.7473 2.6379 2.6379 2.9142 2.9142 4.1682 4.1682 4.2973 4.2973 4.5723 4.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.1685 ev ! total energy = -392.41037133 Ry Harris-Foulkes estimate = -392.41037120 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -408.38335082 Ry hartree contribution = 203.69707586 Ry xc contribution = -78.53361570 Ry ewald contribution = -109.19048067 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file MgCl2.save init_run : 13.57s CPU 29.82s WALL ( 1 calls) electrons : 304.60s CPU 308.75s WALL ( 1 calls) Called by init_run: wfcinit : 7.35s CPU 8.38s WALL ( 1 calls) potinit : 0.90s CPU 3.28s WALL ( 1 calls) Called by electrons: c_bands : 254.01s CPU 255.20s WALL ( 11 calls) sum_band : 42.70s CPU 43.33s WALL ( 11 calls) v_of_rho : 0.41s CPU 1.45s WALL ( 11 calls) v_h : 0.11s CPU 0.20s WALL ( 11 calls) v_xc : 0.30s CPU 0.90s WALL ( 11 calls) newd : 7.34s CPU 7.82s WALL ( 11 calls) mix_rho : 0.63s CPU 1.63s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.94s WALL ( 966 calls) cegterg : 238.92s CPU 239.95s WALL ( 462 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.29s WALL ( 462 calls) addusdens : 3.41s CPU 3.47s WALL ( 11 calls) Called by *egterg: h_psi : 164.53s CPU 166.24s WALL ( 2048 calls) s_psi : 13.02s CPU 13.12s WALL ( 2048 calls) g_psi : 0.36s CPU 0.36s WALL ( 1544 calls) cdiaghg : 30.88s CPU 30.83s WALL ( 1964 calls) cegterg:over : 14.69s CPU 14.38s WALL ( 1544 calls) cegterg:upda : 5.45s CPU 5.99s WALL ( 1544 calls) cegterg:last : 2.65s CPU 2.81s WALL ( 462 calls) Called by h_psi: h_psi:vloc : 137.57s CPU 138.40s WALL ( 2048 calls) h_psi:vnl : 26.63s CPU 27.37s WALL ( 2048 calls) add_vuspsi : 10.41s CPU 11.13s WALL ( 2048 calls) General routines calbec : 22.22s CPU 22.10s WALL ( 2510 calls) fft : 1.43s CPU 3.11s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 156.39s CPU 156.00s WALL ( 325964 calls) interpolate : 0.45s CPU 0.51s WALL ( 88 calls) Parallel routines fft_scatter : 97.77s CPU 96.36s WALL ( 326387 calls) PWSCF : 5m31.96s CPU 6m34.36s WALL This run was terminated on: 4: 4:33 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=