Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:29 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 85 23 8647 4125 600 Max 140 86 24 8651 4149 604 Sum 5019 3077 849 311347 148917 21655 bravais-lattice index = 14 lattice parameter (alat) = 13.1413 a.u. unit-cell volume = 2432.1193 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.141306 celldm(2)= 0.949050 celldm(3)= 1.469245 celldm(4)= 0.639760 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 0.949050 0.000000 ) a(3) = ( 0.000000 0.939964 1.129224 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.053685 -0.877086 ) b(3) = ( 0.000000 0.000000 0.885564 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2951879), wk = 0.0444444 k( 3) = ( 0.0000000 0.2107370 -0.1754171), wk = 0.0444444 k( 4) = ( 0.0000000 0.2107370 0.1197708), wk = 0.0444444 k( 5) = ( 0.0000000 0.2107370 -0.4706050), wk = 0.0444444 k( 6) = ( 0.0000000 0.4214741 -0.3508342), wk = 0.0444444 k( 7) = ( 0.0000000 0.4214741 -0.0556463), wk = 0.0444444 k( 8) = ( 0.0000000 0.4214741 -0.6460221), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.2951879), wk = 0.0444444 k( 11) = ( 0.3333333 0.2107370 -0.1754171), wk = 0.0444444 k( 12) = ( 0.3333333 0.2107370 0.1197708), wk = 0.0444444 k( 13) = ( 0.3333333 0.2107370 -0.4706050), wk = 0.0444444 k( 14) = ( 0.3333333 0.4214741 -0.3508342), wk = 0.0444444 k( 15) = ( 0.3333333 0.4214741 -0.0556463), wk = 0.0444444 k( 16) = ( 0.3333333 0.4214741 -0.6460221), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.2951879), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2107370 0.1754171), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2107370 -0.1197708), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2107370 0.4706050), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4214741 0.3508342), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4214741 0.0556463), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4214741 0.6460221), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 311347 G-vectors FFT dimensions: ( 90, 80, 125) Smooth grid: 148917 G-vectors FFT dimensions: ( 72, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.12 Mb ( 1068, 130) NL pseudopotentials 1.83 Mb ( 534, 224) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 8649) G-vector shells 0.06 Mb ( 8484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.47 Mb ( 1068, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 0.89 Mb ( 224, 2, 130) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 107.98531, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 33.1 secs total energy = -1209.02208008 Ry Harris-Foulkes estimate = -1209.62697182 Ry estimated scf accuracy < 1.23386243 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.3 total cpu time spent up to now is 51.9 secs total energy = -1209.19580304 Ry Harris-Foulkes estimate = -1209.24019410 Ry estimated scf accuracy < 0.07010934 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 5.5 total cpu time spent up to now is 79.0 secs total energy = -1209.22124586 Ry Harris-Foulkes estimate = -1209.23410711 Ry estimated scf accuracy < 0.02252753 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 98.7 secs total energy = -1209.22704564 Ry Harris-Foulkes estimate = -1209.22717207 Ry estimated scf accuracy < 0.00063099 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 4.3 total cpu time spent up to now is 121.9 secs total energy = -1209.22720378 Ry Harris-Foulkes estimate = -1209.22721712 Ry estimated scf accuracy < 0.00007208 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-08, avg # of iterations = 2.9 total cpu time spent up to now is 141.2 secs total energy = -1209.22720530 Ry Harris-Foulkes estimate = -1209.22724730 Ry estimated scf accuracy < 0.00015018 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 158.1 secs total energy = -1209.22722937 Ry Harris-Foulkes estimate = -1209.22722946 Ry estimated scf accuracy < 0.00000532 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.8 total cpu time spent up to now is 175.6 secs total energy = -1209.22723025 Ry Harris-Foulkes estimate = -1209.22723023 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 3.7 total cpu time spent up to now is 201.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18613 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6795 -40.6795 -40.6732 -40.6732 -40.6732 -40.6732 -13.2407 -13.2407 -13.2391 -13.2391 -13.2390 -13.2390 -13.2379 -13.2379 -13.2291 -13.2291 -13.2286 -13.2286 -13.2286 -13.2286 -13.2274 -13.2274 -12.8145 -12.8145 -12.8143 -12.8143 -12.8118 -12.8118 -12.8113 -12.8113 -12.7580 -12.7580 -12.7574 -12.7574 -12.7569 -12.7569 -12.7562 -12.7562 -12.7253 -12.7253 -12.7242 -12.7242 -12.7238 -12.7238 -12.7221 -12.7221 -6.8405 -6.8405 -6.0138 -6.0138 -5.6980 -5.6980 -5.4463 -5.4463 -3.8140 -3.8140 -2.8189 -2.8189 -2.6492 -2.6492 -2.3265 -2.3265 -2.1648 -2.1648 -2.0892 -2.0892 -1.8897 -1.8897 -1.8854 -1.8854 -1.5073 -1.5073 -1.4583 -1.4583 -1.3690 -1.3690 -0.6021 -0.6021 0.8533 0.8533 1.6578 1.6578 1.8760 1.8760 2.0819 2.0819 3.9054 3.9054 3.9810 3.9810 4.6670 4.6670 5.1852 5.1852 5.5275 5.5275 6.3227 6.3227 6.3762 6.3763 6.4083 6.4084 6.4455 6.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2952 ( 18601 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6796 -40.6796 -40.6732 -40.6732 -40.6732 -40.6732 -13.2404 -13.2404 -13.2397 -13.2397 -13.2385 -13.2385 -13.2380 -13.2380 -13.2291 -13.2291 -13.2290 -13.2290 -13.2281 -13.2281 -13.2276 -13.2276 -12.8142 -12.8142 -12.8141 -12.8141 -12.8118 -12.8118 -12.8116 -12.8116 -12.7580 -12.7580 -12.7578 -12.7578 -12.7565 -12.7565 -12.7562 -12.7562 -12.7251 -12.7251 -12.7247 -12.7247 -12.7231 -12.7231 -12.7224 -12.7224 -6.6859 -6.6859 -6.2995 -6.2995 -5.5976 -5.5976 -5.4878 -5.4878 -3.5799 -3.5799 -3.0367 -3.0367 -2.5010 -2.5010 -2.4424 -2.4424 -2.3682 -2.3682 -1.9470 -1.9470 -1.9382 -1.9382 -1.8374 -1.8374 -1.4881 -1.4881 -1.4214 -1.4214 -1.2302 -1.2302 -0.7995 -0.7995 1.1303 1.1303 1.5844 1.5844 1.8613 1.8613 2.0372 2.0372 4.3030 4.3030 4.3712 4.3712 5.1349 5.1349 5.1953 5.1953 5.3089 5.3089 5.8426 5.8426 5.8476 5.8476 6.0034 6.0034 6.0628 6.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0165 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2107-0.1754 ( 18591 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6796 -40.6796 -40.6732 -40.6732 -40.6732 -40.6732 -13.2403 -13.2403 -13.2395 -13.2395 -13.2388 -13.2388 -13.2379 -13.2379 -13.2292 -13.2292 -13.2291 -13.2291 -13.2278 -13.2278 -13.2276 -13.2276 -12.8143 -12.8143 -12.8142 -12.8142 -12.8119 -12.8119 -12.8113 -12.8113 -12.7580 -12.7580 -12.7575 -12.7575 -12.7567 -12.7567 -12.7562 -12.7562 -12.7252 -12.7252 -12.7246 -12.7246 -12.7233 -12.7233 -12.7224 -12.7224 -6.6895 -6.6895 -6.0872 -6.0872 -5.8150 -5.8150 -5.4696 -5.4696 -3.5873 -3.5873 -3.2503 -3.2503 -2.5975 -2.5975 -2.5216 -2.5216 -2.1543 -2.1543 -1.9772 -1.9772 -1.9614 -1.9614 -1.6200 -1.6200 -1.4859 -1.4859 -1.4692 -1.4692 -1.1220 -1.1220 -0.9894 -0.9894 1.2062 1.2062 1.6278 1.6278 2.1090 2.1090 2.1405 2.1405 4.0482 4.0482 4.2990 4.2990 5.0298 5.0298 5.1196 5.1196 5.4431 5.4431 5.6614 5.6614 5.8382 5.8382 6.3056 6.3056 6.3767 6.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2107 0.1198 ( 18603 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6796 -40.6796 -40.6732 -40.6732 -40.6732 -40.6732 -13.2405 -13.2405 -13.2392 -13.2392 -13.2388 -13.2388 -13.2381 -13.2381 -13.2292 -13.2292 -13.2288 -13.2288 -13.2283 -13.2283 -13.2273 -13.2273 -12.8145 -12.8145 -12.8141 -12.8141 -12.8117 -12.8117 -12.8114 -12.8114 -12.7579 -12.7579 -12.7576 -12.7576 -12.7566 -12.7566 -12.7562 -12.7562 -12.7252 -12.7252 -12.7244 -12.7244 -12.7236 -12.7236 -12.7222 -12.7222 -6.7328 -6.7328 -6.0357 -6.0357 -5.7314 -5.7314 -5.5267 -5.5267 -3.8984 -3.8984 -2.7299 -2.7299 -2.7190 -2.7190 -2.3112 -2.3112 -2.2810 -2.2810 -2.1607 -2.1607 -1.8196 -1.8196 -1.7783 -1.7783 -1.5271 -1.5271 -1.4978 -1.4978 -1.3730 -1.3730 -0.5820 -0.5820 1.1564 1.1564 1.6061 1.6061 1.9328 1.9328 2.1482 2.1482 4.0089 4.0089 4.2227 4.2227 4.8572 4.8572 5.1365 5.1365 5.2365 5.2365 6.0093 6.0093 6.1086 6.1086 6.4311 6.4311 6.6772 6.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2107-0.4706 ( 18605 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6796 -40.6796 -40.6732 -40.6732 -40.6732 -40.6732 -13.2402 -13.2402 -13.2398 -13.2398 -13.2385 -13.2385 -13.2382 -13.2382 -13.2292 -13.2292 -13.2288 -13.2288 -13.2282 -13.2282 -13.2274 -13.2274 -12.8144 -12.8144 -12.8139 -12.8139 -12.8119 -12.8119 -12.8116 -12.8116 -12.7580 -12.7580 -12.7577 -12.7577 -12.7564 -12.7564 -12.7562 -12.7562 -12.7250 -12.7250 -12.7249 -12.7249 -12.7230 -12.7230 -12.7225 -12.7225 -6.4852 -6.4852 -6.3812 -6.3812 -5.6778 -5.6778 -5.5617 -5.5617 -3.7324 -3.7324 -3.0062 -3.0062 -2.5004 -2.5004 -2.3419 -2.3419 -2.3306 -2.3306 -2.0673 -2.0673 -1.9176 -1.9176 -1.7196 -1.7196 -1.5954 -1.5954 -1.4561 -1.4561 -1.3692 -1.3692 -0.6202 -0.6202 1.5036 1.5036 1.5216 1.5216 1.8985 1.8985 2.1316 2.1316 4.6864 4.6864 4.7244 4.7244 4.8483 4.8483 5.1084 5.1084 5.2717 5.2717 5.6926 5.6926 5.7292 5.7292 5.9044 5.9044 6.1502 6.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4215-0.3508 ( 18622 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6796 -40.6796 -40.6732 -40.6732 -40.6732 -40.6732 -13.2399 -13.2399 -13.2396 -13.2396 -13.2388 -13.2388 -13.2382 -13.2382 -13.2293 -13.2293 -13.2288 -13.2288 -13.2281 -13.2281 -13.2273 -13.2273 -12.8145 -12.8145 -12.8138 -12.8138 -12.8120 -12.8120 -12.8115 -12.8115 -12.7580 -12.7580 -12.7575 -12.7575 -12.7565 -12.7565 -12.7562 -12.7562 -12.7249 -12.7249 -12.7248 -12.7248 -12.7232 -12.7232 -12.7227 -12.7227 -6.3091 -6.3091 -6.1471 -6.1471 -6.0299 -6.0299 -5.6573 -5.6573 -3.8656 -3.8656 -3.0009 -3.0009 -2.5811 -2.5811 -2.3826 -2.3826 -2.2454 -2.2454 -2.2303 -2.2303 -1.8127 -1.8127 -1.6442 -1.6442 -1.6152 -1.6152 -1.4266 -1.4266 -1.4007 -1.4007 -0.6037 -0.6037 1.5551 1.5551 1.8419 1.8419 2.1478 2.1478 2.5148 2.5148 4.1291 4.1291 4.5260 4.5260 5.0681 5.0681 5.1445 5.1445 5.4929 5.4929 5.5087 5.5087 5.7199 5.7199 5.7901 5.7901 5.9596 5.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0651 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4215-0.0556 ( 18595 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6795 -40.6795 -40.6732 -40.6732 -40.6732 -40.6732 -13.2400 -13.2400 -13.2396 -13.2396 -13.2387 -13.2387 -13.2382 -13.2382 -13.2293 -13.2293 -13.2291 -13.2291 -13.2276 -13.2276 -13.2275 -13.2275 -12.8144 -12.8144 -12.8143 -12.8143 -12.8116 -12.8116 -12.8114 -12.8114 -12.7577 -12.7577 -12.7575 -12.7575 -12.7566 -12.7566 -12.7563 -12.7563 -12.7250 -12.7250 -12.7247 -12.7247 -12.7232 -12.7232 -12.7228 -12.7228 -6.4954 -6.4954 -6.1626 -6.1626 -5.8182 -5.8182 -5.5911 -5.5911 -3.5981 -3.5981 -3.4663 -3.4663 -2.6415 -2.6415 -2.6291 -2.6291 -2.0138 -2.0138 -1.9624 -1.9624 -1.8075 -1.8075 -1.6072 -1.6072 -1.5432 -1.5432 -1.5201 -1.5201 -1.0950 -1.0950 -1.0531 -1.0531 1.6585 1.6585 1.7592 1.7592 1.8862 1.8862 2.3882 2.3882 4.1849 4.1849 4.4853 4.4853 4.9366 4.9366 4.9939 4.9939 5.2708 5.2708 5.2751 5.2751 6.0636 6.0636 6.2872 6.2872 6.4229 6.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9681 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4215-0.6460 ( 18606 PWs) bands (ev): -74.0594 -74.0594 -74.0594 -74.0594 -74.0591 -74.0591 -74.0591 -74.0591 -41.0079 -41.0079 -41.0079 -41.0079 -41.0065 -41.0065 -41.0065 -41.0065 -40.7439 -40.7439 -40.7439 -40.7439 -40.7433 -40.7433 -40.7433 -40.7433 -40.6796 -40.6796 -40.6796 -40.6796 -40.6732 -40.6732 -40.6732 -40.6732 -13.2401 -13.2401 -13.2394 -13.2394 -13.2386 -13.2386 -13.2384 -13.2384 -13.2293 -13.2293 -13.2289 -13.2289 -13.2281 -13.2281 -13.2273 -13.2273 -12.8145 -12.8145 -12.8139 -12.8139 -12.8118 -12.8118 -12.8115 -12.8115 -12.7579 -12.7579 -12.7576 -12.7576 -12.7564 -12.7564 -12.7563 -12.7563 -12.7250 -12.7250 -12.7247 -12.7247 -12.7234 -12.7234 -12.7226 -12.7226 -6.4356 -6.4356 -6.1434 -6.1434 -5.7767 -5.7767 -5.7494 -5.7494 -3.9332 -3.9332 -2.8653 -2.8653 -2.6464 -2.6464 -2.5049 -2.5049 -2.2229 -2.2229 -2.1942 -2.1942 -1.7394 -1.7394 -1.6393 -1.6393 -1.5925 -1.5925 -1.5167 -1.5167 -1.3846 -1.3846 -0.5851 -0.5851 1.5614 1.5614 1.8530 1.8530 2.1430 2.1430 2.1909 2.1909 4.0903 4.0903 4.7135 4.7135 4.8650 4.8650 5.0735 5.0735 5.2329 5.2329 5.6748 5.6748 5.9724 5.9724 6.1037 6.1037 6.3430 6.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0299 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 18632 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7435 -40.7435 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2405 -13.2405 -13.2397 -13.2397 -13.2386 -13.2386 -13.2381 -13.2381 -13.2292 -13.2292 -13.2289 -13.2289 -13.2281 -13.2281 -13.2275 -13.2275 -12.8138 -12.8138 -12.8135 -12.8135 -12.8124 -12.8124 -12.8120 -12.8120 -12.7580 -12.7580 -12.7575 -12.7575 -12.7569 -12.7569 -12.7563 -12.7563 -12.7249 -12.7249 -12.7242 -12.7242 -12.7235 -12.7235 -12.7225 -12.7225 -6.6563 -6.6563 -6.2400 -6.2400 -5.6294 -5.6294 -5.5108 -5.5108 -3.5709 -3.5709 -2.9956 -2.9956 -2.9144 -2.9144 -2.6637 -2.6637 -2.3040 -2.3040 -2.0592 -2.0592 -1.9626 -1.9626 -1.8501 -1.8501 -1.2868 -1.2868 -1.1630 -1.1630 -0.9425 -0.9425 -0.7186 -0.7186 1.0135 1.0135 1.5586 1.5586 1.7987 1.7987 2.0695 2.0695 3.9199 3.9199 4.5764 4.5764 5.1215 5.1215 5.4555 5.4555 5.5918 5.5918 5.6353 5.6353 5.8357 5.8357 6.1980 6.1980 6.3854 6.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6237 0.6237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2952 ( 18622 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0069 -41.0069 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7435 -40.7435 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2405 -13.2405 -13.2396 -13.2396 -13.2388 -13.2388 -13.2380 -13.2380 -13.2295 -13.2295 -13.2285 -13.2285 -13.2282 -13.2282 -13.2275 -13.2275 -12.8137 -12.8137 -12.8134 -12.8134 -12.8124 -12.8124 -12.8122 -12.8122 -12.7581 -12.7581 -12.7574 -12.7574 -12.7570 -12.7570 -12.7562 -12.7562 -12.7249 -12.7249 -12.7242 -12.7242 -12.7234 -12.7234 -12.7226 -12.7226 -6.5419 -6.5419 -6.3213 -6.3213 -5.6368 -5.6368 -5.5737 -5.5737 -3.5914 -3.5914 -3.3360 -3.3360 -2.6908 -2.6908 -2.5117 -2.5117 -2.2142 -2.2142 -2.1300 -2.1300 -1.9462 -1.9462 -1.7590 -1.7590 -1.3871 -1.3871 -1.0645 -1.0645 -0.9220 -0.9220 -0.7381 -0.7381 1.2045 1.2045 1.5285 1.5285 1.7580 1.7580 1.8753 1.8753 4.0653 4.0653 4.7068 4.7068 4.9803 4.9803 5.4162 5.4162 5.5242 5.5242 5.6906 5.6906 5.8456 5.8456 6.0622 6.0622 6.3029 6.3029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9706 0.9706 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2107-0.1754 ( 18623 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0592 -74.0592 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2403 -13.2403 -13.2395 -13.2395 -13.2389 -13.2389 -13.2381 -13.2381 -13.2296 -13.2296 -13.2284 -13.2284 -13.2281 -13.2281 -13.2275 -13.2275 -12.8138 -12.8138 -12.8135 -12.8135 -12.8125 -12.8125 -12.8120 -12.8120 -12.7580 -12.7580 -12.7574 -12.7574 -12.7569 -12.7569 -12.7563 -12.7563 -12.7249 -12.7249 -12.7241 -12.7241 -12.7235 -12.7235 -12.7227 -12.7227 -6.5251 -6.5251 -6.2012 -6.2012 -5.7527 -5.7527 -5.5891 -5.5891 -3.5311 -3.5311 -3.3305 -3.3305 -2.7922 -2.7922 -2.6802 -2.6802 -2.3088 -2.3088 -2.2892 -2.2892 -1.8446 -1.8446 -1.6192 -1.6192 -1.3642 -1.3642 -1.0700 -1.0700 -0.8749 -0.8749 -0.7720 -0.7720 1.2390 1.2390 1.5520 1.5520 2.0751 2.0751 2.1118 2.1118 4.1759 4.1759 4.7380 4.7380 5.1414 5.1414 5.2527 5.2527 5.4827 5.4827 5.5982 5.5982 5.9022 5.9022 5.9786 5.9786 6.0635 6.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2107 0.1198 ( 18616 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0592 -74.0592 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2403 -13.2403 -13.2395 -13.2395 -13.2387 -13.2387 -13.2382 -13.2382 -13.2293 -13.2293 -13.2288 -13.2288 -13.2280 -13.2280 -13.2275 -13.2275 -12.8138 -12.8138 -12.8135 -12.8135 -12.8123 -12.8123 -12.8120 -12.8120 -12.7580 -12.7580 -12.7574 -12.7574 -12.7569 -12.7569 -12.7563 -12.7563 -12.7249 -12.7249 -12.7241 -12.7241 -12.7236 -12.7236 -12.7226 -12.7226 -6.5600 -6.5600 -6.1902 -6.1902 -5.7040 -5.7040 -5.5822 -5.5822 -3.7243 -3.7243 -3.1618 -3.1618 -2.8884 -2.8884 -2.6880 -2.6880 -2.2037 -2.2037 -2.0328 -2.0328 -1.8913 -1.8913 -1.7855 -1.7855 -1.2488 -1.2488 -1.1921 -1.1921 -1.0070 -1.0070 -0.6983 -0.6983 1.2057 1.2057 1.4920 1.4920 2.0665 2.0665 2.1190 2.1190 4.1657 4.1657 4.5766 4.5766 5.1099 5.1099 5.2774 5.2774 5.4597 5.4597 5.9198 5.9198 6.0027 6.0027 6.1803 6.1803 6.3073 6.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2107-0.4706 ( 18610 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0069 -41.0069 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7435 -40.7435 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2404 -13.2404 -13.2395 -13.2395 -13.2389 -13.2389 -13.2381 -13.2381 -13.2294 -13.2294 -13.2287 -13.2287 -13.2280 -13.2280 -13.2274 -13.2274 -12.8138 -12.8138 -12.8133 -12.8133 -12.8124 -12.8124 -12.8121 -12.8121 -12.7580 -12.7580 -12.7573 -12.7573 -12.7570 -12.7570 -12.7562 -12.7562 -12.7249 -12.7249 -12.7242 -12.7242 -12.7235 -12.7235 -12.7227 -12.7227 -6.3888 -6.3888 -6.3254 -6.3254 -5.7057 -5.7057 -5.6339 -5.6339 -3.7669 -3.7669 -3.4604 -3.4604 -2.7643 -2.7643 -2.6209 -2.6209 -2.0761 -2.0761 -1.9499 -1.9499 -1.8935 -1.8935 -1.6987 -1.6987 -1.3690 -1.3690 -1.1185 -1.1185 -0.9542 -0.9542 -0.6834 -0.6834 1.4129 1.4129 1.5176 1.5176 1.8993 1.8993 2.0696 2.0696 4.2261 4.2261 4.4550 4.4550 4.7186 4.7186 5.1985 5.1985 5.4230 5.4230 5.7904 5.7904 6.0469 6.0469 6.1561 6.1561 6.4321 6.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4215-0.3508 ( 18613 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2400 -13.2400 -13.2394 -13.2394 -13.2390 -13.2390 -13.2383 -13.2383 -13.2294 -13.2294 -13.2288 -13.2288 -13.2279 -13.2279 -13.2274 -13.2274 -12.8139 -12.8139 -12.8133 -12.8133 -12.8125 -12.8125 -12.8120 -12.8120 -12.7580 -12.7580 -12.7573 -12.7573 -12.7569 -12.7569 -12.7562 -12.7562 -12.7247 -12.7247 -12.7240 -12.7240 -12.7237 -12.7237 -12.7229 -12.7229 -6.2180 -6.2180 -6.1217 -6.1217 -5.9554 -5.9554 -5.7435 -5.7435 -3.8736 -3.8736 -3.4851 -3.4851 -2.9360 -2.9360 -2.8529 -2.8529 -2.0683 -2.0683 -2.0004 -2.0004 -1.6674 -1.6674 -1.4976 -1.4976 -1.3428 -1.3428 -1.1655 -1.1655 -0.9786 -0.9786 -0.6740 -0.6740 1.5044 1.5044 1.7961 1.7961 2.1770 2.1770 2.4678 2.4678 4.2024 4.2024 4.6040 4.6040 4.7461 4.7461 5.1838 5.1838 5.3620 5.3620 5.5241 5.5241 5.7041 5.7041 5.8497 5.8497 6.0992 6.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6674 0.6674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4215-0.0556 ( 18604 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0075 -41.0075 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2399 -13.2399 -13.2393 -13.2393 -13.2391 -13.2391 -13.2384 -13.2384 -13.2297 -13.2297 -13.2284 -13.2284 -13.2279 -13.2279 -13.2275 -13.2275 -12.8138 -12.8138 -12.8136 -12.8136 -12.8123 -12.8123 -12.8119 -12.8119 -12.7579 -12.7579 -12.7572 -12.7572 -12.7569 -12.7569 -12.7563 -12.7563 -12.7247 -12.7247 -12.7240 -12.7240 -12.7237 -12.7237 -12.7230 -12.7230 -6.3388 -6.3388 -6.0830 -6.0830 -5.9247 -5.9247 -5.7334 -5.7334 -3.4979 -3.4979 -3.4219 -3.4219 -2.8955 -2.8955 -2.8667 -2.8667 -2.2765 -2.2765 -2.2395 -2.2395 -1.8291 -1.8291 -1.6885 -1.6885 -1.2235 -1.2235 -1.1134 -1.1134 -0.8526 -0.8526 -0.8188 -0.8188 1.4840 1.4840 1.6232 1.6232 2.2482 2.2482 2.4872 2.4872 4.6709 4.6709 4.9246 4.9246 5.0846 5.0846 5.2245 5.2245 5.4158 5.4158 5.5714 5.5714 5.8712 5.8712 5.9770 5.9770 6.2621 6.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4215-0.6460 ( 18598 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7437 -40.7437 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2400 -13.2400 -13.2393 -13.2393 -13.2389 -13.2389 -13.2383 -13.2383 -13.2294 -13.2294 -13.2288 -13.2288 -13.2279 -13.2279 -13.2274 -13.2274 -12.8139 -12.8139 -12.8134 -12.8134 -12.8124 -12.8124 -12.8120 -12.8120 -12.7579 -12.7579 -12.7572 -12.7572 -12.7569 -12.7569 -12.7562 -12.7562 -12.7247 -12.7247 -12.7240 -12.7240 -12.7238 -12.7238 -12.7229 -12.7229 -6.3023 -6.3023 -6.1081 -6.1081 -5.8579 -5.8579 -5.7715 -5.7715 -3.8655 -3.8655 -3.3693 -3.3693 -2.9559 -2.9559 -2.8414 -2.8414 -2.0886 -2.0886 -2.0244 -2.0244 -1.6677 -1.6677 -1.6501 -1.6501 -1.2812 -1.2812 -1.1290 -1.1290 -1.0736 -1.0736 -0.6773 -0.6773 1.4914 1.4914 1.6576 1.6576 2.3270 2.3270 2.3747 2.3747 4.2376 4.2376 4.8674 4.8674 4.9208 4.9208 5.1072 5.1072 5.3606 5.3606 5.6403 5.6403 5.8886 5.8886 5.9968 5.9968 6.1844 6.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2952 ( 18622 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0069 -41.0069 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7435 -40.7435 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2405 -13.2405 -13.2396 -13.2396 -13.2388 -13.2388 -13.2380 -13.2380 -13.2295 -13.2295 -13.2286 -13.2286 -13.2281 -13.2281 -13.2275 -13.2275 -12.8137 -12.8137 -12.8135 -12.8135 -12.8124 -12.8124 -12.8122 -12.8122 -12.7581 -12.7581 -12.7574 -12.7574 -12.7570 -12.7570 -12.7562 -12.7562 -12.7249 -12.7249 -12.7242 -12.7242 -12.7234 -12.7234 -12.7226 -12.7226 -6.5419 -6.5419 -6.3213 -6.3213 -5.6368 -5.6368 -5.5737 -5.5737 -3.5914 -3.5914 -3.3360 -3.3360 -2.6908 -2.6908 -2.5117 -2.5117 -2.2142 -2.2142 -2.1300 -2.1300 -1.9462 -1.9462 -1.7590 -1.7590 -1.3872 -1.3872 -1.0645 -1.0645 -0.9220 -0.9220 -0.7381 -0.7381 1.2045 1.2045 1.5285 1.5285 1.7580 1.7580 1.8753 1.8753 4.0653 4.0653 4.7068 4.7068 4.9803 4.9803 5.4162 5.4162 5.5242 5.5242 5.6906 5.6906 5.8456 5.8456 6.0622 6.0622 6.3029 6.3029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9706 0.9706 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107 0.1754 ( 18623 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0592 -74.0592 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2403 -13.2403 -13.2395 -13.2395 -13.2389 -13.2389 -13.2381 -13.2381 -13.2296 -13.2296 -13.2284 -13.2284 -13.2281 -13.2281 -13.2275 -13.2275 -12.8138 -12.8138 -12.8135 -12.8135 -12.8125 -12.8125 -12.8120 -12.8120 -12.7580 -12.7580 -12.7574 -12.7574 -12.7569 -12.7569 -12.7563 -12.7563 -12.7249 -12.7249 -12.7241 -12.7241 -12.7235 -12.7235 -12.7227 -12.7227 -6.5251 -6.5251 -6.2012 -6.2012 -5.7527 -5.7527 -5.5890 -5.5890 -3.5311 -3.5311 -3.3305 -3.3305 -2.7922 -2.7922 -2.6802 -2.6802 -2.3088 -2.3088 -2.2892 -2.2892 -1.8446 -1.8446 -1.6192 -1.6192 -1.3642 -1.3642 -1.0700 -1.0700 -0.8749 -0.8749 -0.7720 -0.7720 1.2390 1.2390 1.5520 1.5520 2.0751 2.0751 2.1118 2.1118 4.1759 4.1759 4.7380 4.7380 5.1414 5.1414 5.2527 5.2527 5.4827 5.4827 5.5982 5.5982 5.9022 5.9022 5.9786 5.9786 6.0635 6.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107-0.1198 ( 18616 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0592 -74.0592 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2403 -13.2403 -13.2395 -13.2395 -13.2387 -13.2387 -13.2382 -13.2382 -13.2293 -13.2293 -13.2289 -13.2289 -13.2280 -13.2280 -13.2275 -13.2275 -12.8138 -12.8138 -12.8135 -12.8135 -12.8123 -12.8123 -12.8120 -12.8120 -12.7580 -12.7580 -12.7574 -12.7574 -12.7569 -12.7569 -12.7563 -12.7563 -12.7249 -12.7249 -12.7241 -12.7241 -12.7236 -12.7236 -12.7226 -12.7226 -6.5600 -6.5600 -6.1902 -6.1902 -5.7040 -5.7040 -5.5822 -5.5822 -3.7243 -3.7243 -3.1618 -3.1618 -2.8884 -2.8884 -2.6880 -2.6880 -2.2037 -2.2037 -2.0328 -2.0328 -1.8913 -1.8913 -1.7855 -1.7855 -1.2488 -1.2488 -1.1922 -1.1922 -1.0070 -1.0070 -0.6983 -0.6983 1.2057 1.2057 1.4920 1.4920 2.0665 2.0665 2.1190 2.1190 4.1657 4.1657 4.5766 4.5766 5.1099 5.1099 5.2774 5.2774 5.4596 5.4596 5.9198 5.9198 6.0027 6.0027 6.1803 6.1803 6.3073 6.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2107 0.4706 ( 18610 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0069 -41.0069 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7435 -40.7435 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2404 -13.2404 -13.2395 -13.2395 -13.2389 -13.2389 -13.2381 -13.2381 -13.2294 -13.2294 -13.2287 -13.2287 -13.2280 -13.2280 -13.2274 -13.2274 -12.8138 -12.8138 -12.8133 -12.8133 -12.8124 -12.8124 -12.8121 -12.8121 -12.7580 -12.7580 -12.7573 -12.7573 -12.7570 -12.7570 -12.7562 -12.7562 -12.7249 -12.7249 -12.7242 -12.7242 -12.7235 -12.7235 -12.7227 -12.7227 -6.3888 -6.3888 -6.3253 -6.3253 -5.7057 -5.7057 -5.6339 -5.6339 -3.7669 -3.7669 -3.4604 -3.4604 -2.7643 -2.7643 -2.6209 -2.6209 -2.0761 -2.0761 -1.9499 -1.9499 -1.8935 -1.8935 -1.6987 -1.6987 -1.3690 -1.3690 -1.1185 -1.1185 -0.9542 -0.9542 -0.6834 -0.6834 1.4129 1.4129 1.5176 1.5176 1.8992 1.8992 2.0696 2.0696 4.2261 4.2261 4.4550 4.4550 4.7186 4.7186 5.1985 5.1985 5.4230 5.4230 5.7904 5.7904 6.0469 6.0469 6.1561 6.1561 6.4321 6.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4215 0.3508 ( 18613 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2400 -13.2400 -13.2394 -13.2394 -13.2390 -13.2390 -13.2383 -13.2383 -13.2295 -13.2295 -13.2288 -13.2288 -13.2279 -13.2279 -13.2274 -13.2274 -12.8139 -12.8139 -12.8133 -12.8133 -12.8125 -12.8125 -12.8120 -12.8120 -12.7580 -12.7580 -12.7573 -12.7573 -12.7569 -12.7569 -12.7562 -12.7562 -12.7247 -12.7247 -12.7240 -12.7240 -12.7237 -12.7237 -12.7229 -12.7229 -6.2180 -6.2180 -6.1217 -6.1217 -5.9554 -5.9554 -5.7435 -5.7435 -3.8736 -3.8736 -3.4851 -3.4851 -2.9360 -2.9360 -2.8529 -2.8529 -2.0683 -2.0683 -2.0004 -2.0004 -1.6674 -1.6674 -1.4977 -1.4977 -1.3428 -1.3428 -1.1655 -1.1655 -0.9786 -0.9786 -0.6740 -0.6740 1.5044 1.5044 1.7961 1.7961 2.1770 2.1770 2.4678 2.4678 4.2024 4.2024 4.6040 4.6040 4.7461 4.7461 5.1838 5.1838 5.3620 5.3620 5.5241 5.5241 5.7041 5.7041 5.8496 5.8496 6.0992 6.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6675 0.6675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4215 0.0556 ( 18604 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0075 -41.0075 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7438 -40.7438 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2399 -13.2399 -13.2393 -13.2393 -13.2391 -13.2391 -13.2384 -13.2384 -13.2297 -13.2297 -13.2284 -13.2284 -13.2279 -13.2279 -13.2275 -13.2275 -12.8138 -12.8138 -12.8136 -12.8136 -12.8123 -12.8123 -12.8120 -12.8120 -12.7579 -12.7579 -12.7572 -12.7572 -12.7569 -12.7569 -12.7563 -12.7563 -12.7247 -12.7247 -12.7240 -12.7240 -12.7237 -12.7237 -12.7230 -12.7230 -6.3388 -6.3388 -6.0830 -6.0830 -5.9247 -5.9247 -5.7334 -5.7334 -3.4979 -3.4979 -3.4219 -3.4219 -2.8955 -2.8955 -2.8667 -2.8667 -2.2765 -2.2765 -2.2395 -2.2395 -1.8291 -1.8291 -1.6885 -1.6885 -1.2235 -1.2235 -1.1134 -1.1134 -0.8526 -0.8526 -0.8188 -0.8188 1.4840 1.4840 1.6232 1.6232 2.2482 2.2482 2.4872 2.4872 4.6709 4.6709 4.9246 4.9246 5.0846 5.0846 5.2245 5.2245 5.4158 5.4158 5.5714 5.5714 5.8712 5.8712 5.9770 5.9770 6.2621 6.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4215 0.6460 ( 18598 PWs) bands (ev): -74.0593 -74.0593 -74.0593 -74.0593 -74.0591 -74.0591 -74.0591 -74.0591 -41.0076 -41.0076 -41.0076 -41.0076 -41.0069 -41.0069 -41.0068 -41.0068 -40.7438 -40.7438 -40.7437 -40.7437 -40.7435 -40.7435 -40.7434 -40.7434 -40.6780 -40.6780 -40.6780 -40.6780 -40.6748 -40.6748 -40.6748 -40.6748 -13.2400 -13.2400 -13.2393 -13.2393 -13.2389 -13.2389 -13.2383 -13.2383 -13.2294 -13.2294 -13.2288 -13.2288 -13.2279 -13.2279 -13.2274 -13.2274 -12.8139 -12.8139 -12.8134 -12.8134 -12.8123 -12.8123 -12.8120 -12.8120 -12.7579 -12.7579 -12.7572 -12.7572 -12.7569 -12.7569 -12.7562 -12.7562 -12.7247 -12.7247 -12.7240 -12.7240 -12.7238 -12.7238 -12.7229 -12.7229 -6.3023 -6.3023 -6.1081 -6.1081 -5.8579 -5.8579 -5.7715 -5.7715 -3.8655 -3.8655 -3.3693 -3.3693 -2.9559 -2.9559 -2.8414 -2.8414 -2.0886 -2.0886 -2.0243 -2.0243 -1.6677 -1.6677 -1.6501 -1.6501 -1.2812 -1.2812 -1.1290 -1.1290 -1.0736 -1.0736 -0.6773 -0.6773 1.4914 1.4914 1.6576 1.6576 2.3270 2.3270 2.3747 2.3747 4.2376 4.2376 4.8674 4.8674 4.9208 4.9208 5.1072 5.1072 5.3606 5.3606 5.6403 5.6403 5.8886 5.8886 5.9968 5.9969 6.1844 6.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8056 ev ! total energy = -1209.22723029 Ry Harris-Foulkes estimate = -1209.22723029 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1068.90524992 Ry hartree contribution = 569.67270424 Ry xc contribution = -255.08273765 Ry ewald contribution = -454.91168612 Ry smearing contrib. (-TS) = -0.00026084 Ry convergence has been achieved in 9 iterations Writing output data file MgGaH4.save init_run : 15.34s CPU 8.61s WALL ( 1 calls) electrons : 278.36s CPU 191.55s WALL ( 1 calls) Called by init_run: wfcinit : 12.68s CPU 6.75s WALL ( 1 calls) potinit : 0.50s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 222.26s CPU 161.05s WALL ( 9 calls) sum_band : 50.72s CPU 27.01s WALL ( 9 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.46s CPU 0.24s WALL ( 10 calls) newd : 4.73s CPU 2.97s WALL ( 10 calls) mix_rho : 0.31s CPU 0.16s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.03s CPU 0.56s WALL ( 437 calls) cegterg : 211.31s CPU 155.23s WALL ( 207 calls) Called by sum_band: sum_band:bec : 3.83s CPU 1.93s WALL ( 207 calls) addusdens : 3.06s CPU 2.05s WALL ( 9 calls) Called by *egterg: h_psi : 142.70s CPU 94.06s WALL ( 964 calls) s_psi : 12.01s CPU 8.50s WALL ( 964 calls) g_psi : 0.36s CPU 0.30s WALL ( 734 calls) cdiaghg : 29.12s CPU 28.03s WALL ( 941 calls) cegterg:over : 9.39s CPU 9.42s WALL ( 734 calls) cegterg:upda : 11.45s CPU 9.13s WALL ( 734 calls) cegterg:last : 2.96s CPU 2.93s WALL ( 207 calls) cdiaghg:chol : 1.77s CPU 1.71s WALL ( 941 calls) cdiaghg:inve : 1.24s CPU 1.26s WALL ( 941 calls) cdiaghg:para : 2.14s CPU 2.30s WALL ( 1882 calls) Called by h_psi: h_psi:vloc : 116.81s CPU 76.30s WALL ( 964 calls) h_psi:vnl : 24.48s CPU 16.84s WALL ( 964 calls) add_vuspsi : 12.29s CPU 8.31s WALL ( 964 calls) General routines calbec : 19.36s CPU 12.19s WALL ( 1171 calls) fft : 1.18s CPU 0.59s WALL ( 294 calls) ffts : 0.13s CPU 0.08s WALL ( 76 calls) fftw : 132.32s CPU 82.45s WALL ( 347972 calls) interpolate : 0.42s CPU 0.22s WALL ( 76 calls) Parallel routines fft_scatter : 62.86s CPU 41.07s WALL ( 348342 calls) PWSCF : 5m 2.90s CPU 3m34.59s WALL This run was terminated on: 0:38: 4 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=