Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:12 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 119 75 20 6529 3260 466 Max 120 76 21 6536 3277 473 Sum 4299 2713 731 235123 117753 16841 bravais-lattice index = 14 lattice parameter (alat) = 11.8543 a.u. unit-cell volume = 2466.7086 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.854251 celldm(2)= 1.214730 celldm(3)= 1.219034 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.214730 0.000000 ) a(3) = ( 0.000000 0.000000 1.219034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.823228 -0.000000 ) b(3) = ( 0.000000 0.000000 0.820322 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [1,0,0] 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_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2734406), wk = 0.0555556 k( 3) = ( 0.0000000 0.2744094 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2744094 0.2734406), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2734406), wk = 0.1111111 k( 7) = ( 0.2500000 0.2744094 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2744094 0.2734406), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2734406), wk = 0.0555556 k( 11) = ( -0.5000000 0.2744094 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2744094 0.2734406), wk = 0.0555556 k( 13) = ( 0.0000000 0.2744094 -0.2734406), wk = 0.0555556 k( 14) = ( -0.2500000 0.2744094 -0.2734406), wk = 0.1111111 k( 15) = ( 0.5000000 0.2744094 -0.2734406), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 235123 G-vectors FFT dimensions: ( 72, 81, 81) Smooth grid: 117753 G-vectors FFT dimensions: ( 54, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.76 Mb ( 838, 216) NL pseudopotentials 3.17 Mb ( 419, 496) Each V/rho on FFT grid 0.27 Mb ( 17496) Each G-vector array 0.05 Mb ( 6536) G-vector shells 0.02 Mb ( 3207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.05 Mb ( 838, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 3.27 Mb ( 496, 2, 216) Arrays for rho mixing 2.14 Mb ( 17496, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 179.90647, renormalised to 180.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 36.4 secs total energy = -1259.53117266 Ry Harris-Foulkes estimate = -1262.37809791 Ry estimated scf accuracy < 3.80337070 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 66.0 secs total energy = -1252.71421348 Ry Harris-Foulkes estimate = -1265.79657043 Ry estimated scf accuracy < 59.48416323 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 93.4 secs total energy = -1261.42653246 Ry Harris-Foulkes estimate = -1262.17862534 Ry estimated scf accuracy < 2.25413713 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.1 total cpu time spent up to now is 115.3 secs total energy = -1261.53468544 Ry Harris-Foulkes estimate = -1261.66442075 Ry estimated scf accuracy < 0.90949432 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.3 total cpu time spent up to now is 134.6 secs total energy = -1261.32324618 Ry Harris-Foulkes estimate = -1262.14360060 Ry estimated scf accuracy < 19.37542974 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 153.3 secs total energy = -1261.52069228 Ry Harris-Foulkes estimate = -1261.59975015 Ry estimated scf accuracy < 0.66263042 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 1.7 total cpu time spent up to now is 171.2 secs total energy = -1261.51478080 Ry Harris-Foulkes estimate = -1261.54341797 Ry estimated scf accuracy < 0.32838871 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 3.2 total cpu time spent up to now is 191.5 secs total energy = -1261.51044039 Ry Harris-Foulkes estimate = -1261.52333340 Ry estimated scf accuracy < 0.25459409 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 211.5 secs total energy = -1261.49736082 Ry Harris-Foulkes estimate = -1261.51445035 Ry estimated scf accuracy < 0.13606455 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-05, avg # of iterations = 1.9 total cpu time spent up to now is 229.7 secs total energy = -1261.49742687 Ry Harris-Foulkes estimate = -1261.50185608 Ry estimated scf accuracy < 0.05938258 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 1.9 total cpu time spent up to now is 247.8 secs total energy = -1261.49687264 Ry Harris-Foulkes estimate = -1261.49899083 Ry estimated scf accuracy < 0.01232412 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 5.3 total cpu time spent up to now is 272.8 secs total energy = -1261.49773845 Ry Harris-Foulkes estimate = -1261.49807663 Ry estimated scf accuracy < 0.01714923 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 1.0 total cpu time spent up to now is 290.1 secs total energy = -1261.49786772 Ry Harris-Foulkes estimate = -1261.49791970 Ry estimated scf accuracy < 0.00060283 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 307.6 secs total energy = -1261.49787619 Ry Harris-Foulkes estimate = -1261.49790727 Ry estimated scf accuracy < 0.00117531 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 324.8 secs total energy = -1261.49789276 Ry Harris-Foulkes estimate = -1261.49789728 Ry estimated scf accuracy < 0.00012778 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 342.0 secs total energy = -1261.49789376 Ry Harris-Foulkes estimate = -1261.49789592 Ry estimated scf accuracy < 0.00004093 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 359.2 secs total energy = -1261.49789483 Ry Harris-Foulkes estimate = -1261.49789506 Ry estimated scf accuracy < 0.00000532 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 376.6 secs total energy = -1261.49789492 Ry Harris-Foulkes estimate = -1261.49789503 Ry estimated scf accuracy < 0.00000175 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 394.1 secs total energy = -1261.49789497 Ry Harris-Foulkes estimate = -1261.49789500 Ry estimated scf accuracy < 0.00000030 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 1.5 total cpu time spent up to now is 412.3 secs total energy = -1261.49789499 Ry Harris-Foulkes estimate = -1261.49789499 Ry estimated scf accuracy < 0.00000010 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 430.2 secs total energy = -1261.49789499 Ry Harris-Foulkes estimate = -1261.49789499 Ry estimated scf accuracy < 0.00000007 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 447.7 secs total energy = -1261.49789499 Ry Harris-Foulkes estimate = -1261.49789499 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.0 total cpu time spent up to now is 465.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14671 PWs) bands (ev): -21.3978 -21.3978 -21.3694 -21.3694 -21.1258 -21.1258 -21.1208 -21.1208 -20.6312 -20.6312 -20.6287 -20.6287 -20.6247 -20.6247 -20.6031 -20.6031 -19.0155 -19.0155 -18.9230 -18.9230 -18.8495 -18.8495 -18.8228 -18.8228 -18.5214 -18.5214 -18.4236 -18.4236 -18.4139 -18.4139 -18.4070 -18.4070 -17.2836 -17.2836 -17.2779 -17.2779 -17.2735 -17.2735 -17.2422 -17.2422 -6.1896 -6.1896 -6.1527 -6.1527 -5.9735 -5.9735 -5.8134 -5.8134 -5.4477 -5.4477 -5.3366 -5.3366 -5.2741 -5.2741 -5.1698 -5.1698 -4.9362 -4.9362 -4.9022 -4.9022 -4.8895 -4.8895 -4.8789 -4.8789 -3.2580 -3.2580 -3.2568 -3.2568 -3.1900 -3.1900 -3.1758 -3.1758 -3.0048 -3.0048 -2.8197 -2.8197 -2.7458 -2.7458 -2.7387 -2.7387 -2.7048 -2.7048 -2.6012 -2.6012 -2.4649 -2.4649 -2.3946 -2.3946 -1.9156 -1.9156 -1.7985 -1.7985 -1.7759 -1.7759 -1.5732 -1.5732 -1.3157 -1.3157 -1.2935 -1.2935 -1.2133 -1.2133 -1.0686 -1.0686 -0.7189 -0.7189 -0.4835 -0.4835 -0.1710 -0.1710 -0.1396 -0.1396 -0.1036 -0.1036 -0.0312 -0.0312 -0.0130 -0.0130 0.1116 0.1116 0.2108 0.2108 0.3622 0.3622 0.4304 0.4304 0.4945 0.4945 0.6160 0.6160 0.7164 0.7164 0.7387 0.7387 0.7541 0.7541 0.9784 0.9784 1.1079 1.1079 1.1366 1.1366 1.2863 1.2863 1.2943 1.2943 1.3800 1.3800 1.4432 1.4432 1.4846 1.4846 1.7445 1.7445 1.7746 1.7746 1.7918 1.7918 1.8421 1.8421 4.1151 4.1151 4.6349 4.6349 4.6954 4.6954 4.8656 4.8656 4.8931 4.8931 4.9378 4.9378 4.9642 4.9642 4.9765 4.9765 5.0597 5.0597 5.0836 5.0836 5.1411 5.1411 5.1632 5.1632 5.1841 5.1841 5.4562 5.4562 5.7012 5.7012 6.5885 6.5885 6.9018 6.9018 7.6270 7.6270 7.6410 7.6410 7.7485 7.7485 8.6686 8.6686 10.6067 10.6067 10.7351 10.7351 10.7998 10.7998 11.3100 11.3100 11.4343 11.4343 11.6594 11.6594 12.0472 12.0516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.8669 0.8669 0.5292 0.5292 0.0162 0.0162 0.0032 0.0032 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734 ( 14732 PWs) bands (ev): -21.3883 -21.3883 -21.3739 -21.3739 -21.1279 -21.1278 -21.1256 -21.1255 -20.6292 -20.6290 -20.6269 -20.6264 -20.6213 -20.6209 -20.6091 -20.6090 -18.9946 -18.9943 -18.9494 -18.9489 -18.8405 -18.8401 -18.8280 -18.8278 -18.4956 -18.4954 -18.4418 -18.4417 -18.4196 -18.4196 -18.4113 -18.4113 -17.2833 -17.2831 -17.2771 -17.2770 -17.2661 -17.2661 -17.2495 -17.2494 -6.1630 -6.1534 -6.1447 -6.1302 -5.9378 -5.9215 -5.8510 -5.8374 -5.3900 -5.3869 -5.3147 -5.3018 -5.2701 -5.2626 -5.1991 -5.1946 -4.9977 -4.9966 -4.9798 -4.9796 -4.9101 -4.9038 -4.9013 -4.8947 -3.2410 -3.2408 -3.2305 -3.2254 -3.2011 -3.1975 -3.1875 -3.1842 -2.9513 -2.9496 -2.8653 -2.8636 -2.7294 -2.7282 -2.7211 -2.7129 -2.6445 -2.6432 -2.5671 -2.5607 -2.5199 -2.5198 -2.4443 -2.4419 -1.8702 -1.8687 -1.7993 -1.7988 -1.6479 -1.6454 -1.4745 -1.4745 -1.3829 -1.3795 -1.2419 -1.2411 -1.2355 -1.2326 -1.0415 -1.0407 -0.9381 -0.9376 -0.5910 -0.5904 -0.3769 -0.3746 -0.1942 -0.1924 -0.0756 -0.0705 -0.0313 -0.0313 0.0103 0.0131 0.1508 0.1512 0.2676 0.2698 0.3756 0.3954 0.4378 0.4534 0.4641 0.4685 0.6497 0.6607 0.6683 0.6795 0.7483 0.7539 0.8143 0.8144 0.9758 0.9787 0.9861 0.9873 1.0309 1.0341 1.1403 1.1487 1.4399 1.4467 1.4544 1.4600 1.4723 1.4771 1.5648 1.5730 1.6851 1.6876 1.7088 1.7110 1.8012 1.8020 1.8273 1.8280 4.2787 4.2848 4.5716 4.5858 4.7133 4.7235 4.8568 4.8771 4.9127 4.9230 4.9350 4.9394 4.9864 4.9931 4.9968 5.0043 5.0461 5.0583 5.0696 5.0894 5.1477 5.1517 5.1562 5.1576 5.2890 5.2922 5.6003 5.6005 5.8551 5.8579 6.5989 6.6008 6.8098 6.8102 7.3409 7.3415 7.6384 7.6390 7.6886 7.6892 9.1488 9.1488 10.1790 10.1792 11.0949 11.0956 11.2369 11.2385 11.3699 11.3722 11.4863 11.4863 11.8043 11.8056 12.0473 12.0493 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9988 0.9985 0.9974 0.9465 0.8780 0.7588 0.4225 0.0100 0.0075 0.0054 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2744-0.0000 ( 14732 PWs) bands (ev): -21.3884 -21.3884 -21.3740 -21.3740 -21.1276 -21.1276 -21.1253 -21.1253 -20.6294 -20.6292 -20.6284 -20.6283 -20.6199 -20.6198 -20.6087 -20.6086 -18.9805 -18.9801 -18.8994 -18.8993 -18.8989 -18.8984 -18.8488 -18.8488 -18.4926 -18.4921 -18.4484 -18.4479 -18.4064 -18.4063 -18.4057 -18.4057 -17.2817 -17.2817 -17.2789 -17.2788 -17.2656 -17.2655 -17.2499 -17.2499 -6.1655 -6.1572 -6.1484 -6.1322 -5.9389 -5.9216 -5.8527 -5.8383 -5.3935 -5.3854 -5.3181 -5.3043 -5.2659 -5.2568 -5.1997 -5.1893 -4.9876 -4.9853 -4.9750 -4.9708 -4.9132 -4.9093 -4.9081 -4.8976 -3.2413 -3.2371 -3.2340 -3.2312 -3.1985 -3.1980 -3.1910 -3.1851 -2.8795 -2.8788 -2.7560 -2.7518 -2.7337 -2.7331 -2.7185 -2.7104 -2.6779 -2.6723 -2.6089 -2.6019 -2.4658 -2.4653 -2.4188 -2.4175 -1.9322 -1.9310 -1.8516 -1.8501 -1.7668 -1.7661 -1.5619 -1.5619 -1.5339 -1.5325 -1.4474 -1.4437 -1.0474 -1.0473 -1.0073 -1.0037 -0.8448 -0.8433 -0.6001 -0.5968 -0.3434 -0.3428 -0.1492 -0.1390 -0.1237 -0.1193 -0.0506 -0.0471 0.0162 0.0262 0.2334 0.2376 0.2714 0.2718 0.3739 0.3746 0.4578 0.4641 0.6011 0.6052 0.6141 0.6215 0.6714 0.6763 0.7992 0.7996 0.8345 0.8384 0.9126 0.9137 1.1006 1.1038 1.1077 1.1109 1.1546 1.1619 1.3187 1.3216 1.3743 1.3770 1.5425 1.5469 1.5937 1.6001 1.7164 1.7210 1.7267 1.7327 1.7703 1.7712 1.7785 1.7807 4.2566 4.2579 4.5203 4.5227 4.7305 4.7401 4.8159 4.8432 4.9152 4.9268 4.9482 4.9536 4.9551 4.9770 4.9856 5.0001 5.0041 5.0333 5.0621 5.0821 5.1083 5.1189 5.1248 5.1287 5.2765 5.2841 5.4098 5.4121 6.0543 6.0576 6.6563 6.6585 6.8400 6.8404 7.3607 7.3610 7.6471 7.6481 7.6922 7.6934 9.1563 9.1564 10.1806 10.1807 11.0180 11.0184 11.1826 11.1833 11.3258 11.3263 11.4257 11.4273 11.7453 11.7461 12.0719 12.0730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9993 0.9981 0.9974 0.9784 0.8450 0.5570 0.1545 0.0773 0.0517 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2744 0.2734 ( 14751 PWs) bands (ev): -21.3820 -21.3820 -21.3747 -21.3747 -21.1305 -21.1305 -21.1295 -21.1295 -20.6269 -20.6267 -20.6250 -20.6248 -20.6200 -20.6198 -20.6129 -20.6128 -18.9628 -18.9624 -18.9262 -18.9258 -18.8795 -18.8790 -18.8584 -18.8581 -18.4768 -18.4764 -18.4506 -18.4504 -18.4169 -18.4168 -18.4127 -18.4126 -17.2787 -17.2786 -17.2713 -17.2713 -17.2687 -17.2686 -17.2561 -17.2560 -6.1313 -6.1250 -6.1197 -6.1074 -5.9146 -5.9012 -5.8654 -5.8550 -5.3442 -5.3385 -5.2832 -5.2759 -5.2621 -5.2471 -5.2069 -5.2015 -5.0270 -5.0176 -5.0085 -4.9997 -4.9802 -4.9761 -4.9591 -4.9582 -3.2292 -3.2275 -3.2192 -3.2126 -3.2051 -3.1983 -3.1920 -3.1886 -2.8391 -2.8376 -2.7758 -2.7736 -2.7228 -2.7216 -2.7041 -2.6993 -2.6172 -2.6134 -2.5742 -2.5687 -2.5064 -2.5048 -2.4595 -2.4567 -1.8831 -1.8828 -1.8061 -1.8050 -1.7169 -1.7141 -1.5722 -1.5706 -1.4649 -1.4614 -1.4090 -1.4068 -1.1572 -1.1540 -1.0509 -1.0487 -0.8826 -0.8793 -0.5233 -0.5217 -0.3776 -0.3744 -0.2520 -0.2482 -0.1490 -0.1415 -0.1041 -0.0939 -0.0619 -0.0553 0.0314 0.0354 0.2893 0.2928 0.3811 0.3867 0.4631 0.4675 0.5051 0.5137 0.7317 0.7330 0.7549 0.7620 0.8244 0.8294 0.8688 0.8701 0.9278 0.9292 0.9988 1.0010 1.0051 1.0084 1.0862 1.0938 1.4774 1.4803 1.4931 1.4986 1.5482 1.5508 1.6099 1.6175 1.6772 1.6817 1.7029 1.7078 1.7442 1.7474 1.7567 1.7615 4.3877 4.3950 4.6040 4.6106 4.6427 4.6568 4.7806 4.8016 4.9376 4.9422 4.9609 4.9641 4.9823 4.9853 5.0018 5.0147 5.0301 5.0356 5.0607 5.0738 5.0874 5.0932 5.0981 5.1101 5.5212 5.5251 5.7655 5.7693 5.9408 5.9449 6.4280 6.4307 6.9818 6.9828 7.3767 7.3775 7.4159 7.4165 7.5561 7.5572 9.6056 9.6057 10.4650 10.4652 10.7985 10.7986 11.2781 11.2824 11.4338 11.4345 11.5731 11.5771 11.7430 11.7433 11.8473 11.8492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9994 0.9978 0.9944 0.9829 0.9745 0.8583 0.6973 0.4584 0.3562 0.2784 0.1382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14755 PWs) bands (ev): -21.3945 -21.3945 -21.3691 -21.3691 -21.1226 -21.1226 -21.1202 -21.1202 -20.6419 -20.6419 -20.6297 -20.6297 -20.6273 -20.6273 -20.5931 -20.5931 -19.0164 -19.0164 -18.9235 -18.9235 -18.8488 -18.8488 -18.8231 -18.8231 -18.5217 -18.5217 -18.4236 -18.4234 -18.4138 -18.4138 -18.4080 -18.4079 -17.2815 -17.2815 -17.2797 -17.2797 -17.2765 -17.2764 -17.2489 -17.2489 -6.1979 -6.1952 -6.1458 -6.1442 -5.9619 -5.9600 -5.8158 -5.8155 -5.4641 -5.4593 -5.3223 -5.3208 -5.2586 -5.2578 -5.1757 -5.1745 -4.9461 -4.9447 -4.8992 -4.8921 -4.8836 -4.8809 -4.8780 -4.8776 -3.2345 -3.2344 -3.2099 -3.2095 -3.1653 -3.1641 -3.1548 -3.1537 -3.0007 -3.0001 -2.8202 -2.8164 -2.7674 -2.7671 -2.7203 -2.7049 -2.6887 -2.6764 -2.6573 -2.6542 -2.4575 -2.4571 -2.3850 -2.3833 -1.8968 -1.8963 -1.8056 -1.8009 -1.7724 -1.7678 -1.5708 -1.5706 -1.3179 -1.3159 -1.2963 -1.2959 -1.2014 -1.2011 -1.0571 -1.0561 -0.7280 -0.7278 -0.4647 -0.4644 -0.2087 -0.2018 -0.1684 -0.1625 -0.0773 -0.0764 -0.0421 -0.0404 -0.0092 -0.0089 0.1069 0.1070 0.1617 0.1634 0.3653 0.3653 0.4663 0.4685 0.5047 0.5049 0.5494 0.5497 0.6747 0.6762 0.7307 0.7366 0.7721 0.7775 0.9274 0.9312 0.9759 0.9759 1.1061 1.1070 1.2859 1.2881 1.3087 1.3101 1.3200 1.3278 1.4304 1.4359 1.4826 1.4829 1.7403 1.7407 1.7799 1.7815 1.7984 1.7987 1.8467 1.8483 4.1139 4.1139 4.6359 4.6361 4.6982 4.6984 4.8651 4.8671 4.8957 4.9013 4.9386 4.9400 4.9583 4.9594 4.9738 4.9788 5.0616 5.0641 5.0954 5.1002 5.1400 5.1419 5.1587 5.1612 5.1746 5.1787 5.4609 5.4611 5.7033 5.7035 6.5994 6.5995 6.9032 6.9034 7.6786 7.6789 7.6932 7.6935 7.8573 7.8573 9.0321 9.0322 10.6460 10.6462 10.7870 10.7871 10.8082 10.8085 11.2580 11.2580 11.4751 11.4755 11.7045 11.7063 11.7810 11.7823 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9996 0.8502 0.8252 0.3211 0.2486 0.0174 0.0152 0.0045 0.0037 0.0014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2734 ( 14725 PWs) bands (ev): -21.3859 -21.3859 -21.3730 -21.3730 -21.1250 -21.1250 -21.1240 -21.1240 -20.6387 -20.6385 -20.6324 -20.6323 -20.6182 -20.6182 -20.6011 -20.6011 -18.9955 -18.9951 -18.9500 -18.9496 -18.8400 -18.8397 -18.8280 -18.8278 -18.4957 -18.4955 -18.4418 -18.4416 -18.4197 -18.4196 -18.4119 -18.4118 -17.2830 -17.2829 -17.2792 -17.2791 -17.2683 -17.2683 -17.2548 -17.2547 -6.1660 -6.1563 -6.1395 -6.1257 -5.9293 -5.9145 -5.8499 -5.8379 -5.3984 -5.3939 -5.3051 -5.2931 -5.2600 -5.2560 -5.1975 -5.1948 -4.9986 -4.9938 -4.9787 -4.9772 -4.9093 -4.9055 -4.8948 -4.8887 -3.2129 -3.2098 -3.1958 -3.1933 -3.1770 -3.1748 -3.1672 -3.1656 -2.9465 -2.9428 -2.8631 -2.8579 -2.7346 -2.7302 -2.7118 -2.7069 -2.6284 -2.6227 -2.5997 -2.5967 -2.5063 -2.5054 -2.4416 -2.4394 -1.8548 -1.8529 -1.7911 -1.7903 -1.6550 -1.6530 -1.4754 -1.4743 -1.3938 -1.3910 -1.2430 -1.2427 -1.2257 -1.2231 -1.0232 -1.0222 -0.9426 -0.9417 -0.5864 -0.5859 -0.3618 -0.3592 -0.2223 -0.2185 -0.0787 -0.0743 -0.0330 -0.0318 0.0252 0.0274 0.1464 0.1484 0.2292 0.2309 0.3686 0.3860 0.4284 0.4311 0.4557 0.4594 0.6345 0.6519 0.6632 0.6720 0.7506 0.7537 0.7565 0.7592 0.8958 0.9006 0.9318 0.9375 0.9691 0.9698 1.1328 1.1412 1.4284 1.4356 1.4548 1.4601 1.4847 1.4882 1.5447 1.5512 1.6937 1.6958 1.6988 1.7027 1.8070 1.8081 1.8328 1.8342 4.2784 4.2842 4.5723 4.5865 4.7131 4.7238 4.8559 4.8776 4.9146 4.9216 4.9322 4.9374 4.9892 4.9912 4.9985 5.0017 5.0569 5.0608 5.0685 5.0810 5.1480 5.1498 5.1608 5.1666 5.2902 5.2940 5.6017 5.6021 5.8595 5.8620 6.6010 6.6028 6.8367 6.8370 7.3904 7.3910 7.7018 7.7023 7.7801 7.7805 9.4672 9.4675 10.3413 10.3418 11.1040 11.1049 11.3051 11.3057 11.3706 11.3721 11.4634 11.4643 11.7674 11.7723 11.8720 11.8760 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9990 0.9983 0.9978 0.8891 0.8569 0.7728 0.5755 0.0098 0.0086 0.0038 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2744-0.0000 ( 14731 PWs) bands (ev): -21.3860 -21.3860 -21.3731 -21.3731 -21.1248 -21.1248 -21.1238 -21.1238 -20.6386 -20.6385 -20.6311 -20.6310 -20.6193 -20.6193 -20.6013 -20.6013 -18.9812 -18.9808 -18.9003 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1.3297 1.3493 1.3522 1.5464 1.5515 1.5885 1.5927 1.7074 1.7164 1.7294 1.7371 1.7774 1.7867 1.7901 1.7994 4.2558 4.2570 4.5201 4.5227 4.7333 4.7419 4.8190 4.8425 4.9178 4.9259 4.9495 4.9559 4.9588 4.9739 4.9876 4.9929 5.0144 5.0375 5.0567 5.0733 5.1093 5.1137 5.1322 5.1330 5.2759 5.2827 5.4123 5.4136 6.0589 6.0624 6.6594 6.6616 6.8659 6.8666 7.4072 7.4076 7.7106 7.7116 7.7842 7.7854 9.4756 9.4757 10.3423 10.3425 11.0398 11.0406 11.2499 11.2505 11.3092 11.3122 11.4150 11.4171 11.7214 11.7255 11.9405 11.9435 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2744 0.2734 ( 14727 PWs) bands (ev): -21.3803 -21.3803 -21.3737 -21.3737 -21.1277 -21.1277 -21.1273 -21.1273 -20.6336 -20.6335 -20.6251 -20.6251 -20.6219 -20.6218 -20.6083 -20.6082 -18.9634 -18.9630 -18.9266 -18.9261 -18.8797 -18.8792 -18.8585 -18.8583 -18.4768 -18.4764 -18.4506 -18.4504 -18.4170 -18.4170 -18.4131 -18.4130 -17.2790 -17.2790 -17.2736 -17.2736 -17.2708 -17.2707 -17.2605 -17.2605 -6.1320 -6.1251 -6.1163 -6.1048 -5.9097 -5.8970 -5.8642 -5.8549 -5.3473 -5.3400 -5.2782 -5.2681 -5.2572 -5.2395 -5.2047 -5.1989 -5.0269 -5.0171 -5.0091 -5.0017 -4.9744 -4.9719 -4.9540 -4.9526 -3.2015 -3.1992 -3.1894 -3.1866 -3.1773 -3.1754 -3.1673 -3.1666 -2.8318 -2.8286 -2.7792 -2.7736 -2.7146 -2.7124 -2.7052 -2.6991 -2.6101 -2.6058 -2.5932 -2.5913 -2.4942 -2.4915 -2.4555 -2.4508 -1.8745 -1.8735 -1.8100 -1.8084 -1.7171 -1.7147 -1.5776 -1.5768 -1.4583 -1.4552 -1.4061 -1.4044 -1.1520 -1.1489 -1.0547 -1.0524 -0.8674 -0.8649 -0.5216 -0.5202 -0.3705 -0.3676 -0.2389 -0.2349 -0.1624 -0.1585 -0.1102 -0.1041 -0.0657 -0.0614 0.0157 0.0192 0.2759 0.2794 0.3804 0.3842 0.4507 0.4551 0.4939 0.5020 0.7029 0.7074 0.7377 0.7401 0.7850 0.7915 0.8399 0.8467 0.8745 0.8792 0.9192 0.9262 0.9646 0.9679 1.0781 1.0867 1.4739 1.4796 1.4869 1.4912 1.5479 1.5532 1.6035 1.6090 1.6727 1.6794 1.7031 1.7113 1.7458 1.7528 1.7647 1.7703 4.3874 4.3946 4.6032 4.6108 4.6426 4.6567 4.7796 4.8002 4.9391 4.9429 4.9637 4.9656 4.9832 4.9866 5.0061 5.0157 5.0316 5.0395 5.0635 5.0711 5.0796 5.0878 5.0962 5.1147 5.5230 5.5271 5.7685 5.7721 5.9428 5.9472 6.4292 6.4319 7.0202 7.0212 7.4299 7.4307 7.4789 7.4796 7.6372 7.6384 9.8988 9.8991 10.6627 10.6636 10.9478 10.9489 11.3659 11.3720 11.4453 11.4523 11.5135 11.5160 11.7215 11.7227 11.7549 11.7573 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 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0.9998 0.9994 0.9993 0.9970 0.9940 0.9808 0.9662 0.8308 0.7373 0.6009 0.4517 0.3072 0.1028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14726 PWs) bands (ev): -21.3912 -21.3912 -21.3687 -21.3687 -21.1197 -21.1197 -21.1192 -21.1192 -20.6545 -20.6545 -20.6281 -20.6281 -20.6258 -20.6258 -20.5877 -20.5877 -19.0172 -19.0172 -18.9239 -18.9239 -18.8481 -18.8481 -18.8233 -18.8233 -18.5219 -18.5219 -18.4233 -18.4233 -18.4137 -18.4137 -18.4088 -18.4088 -17.2851 -17.2851 -17.2794 -17.2794 -17.2727 -17.2727 -17.2588 -17.2588 -6.2037 -6.2037 -6.1372 -6.1372 -5.9481 -5.9481 -5.8180 -5.8180 -5.4755 -5.4755 -5.3063 -5.3063 -5.2426 -5.2426 -5.1806 -5.1806 -4.9537 -4.9537 -4.8933 -4.8933 -4.8786 -4.8786 -4.8678 -4.8678 -3.1965 -3.1965 -3.1911 -3.1911 -3.1412 -3.1412 -3.1330 -3.1330 -2.9969 -2.9969 -2.8125 -2.8125 -2.7745 -2.7745 -2.7056 -2.7056 -2.6824 -2.6824 -2.6589 -2.6589 -2.4489 -2.4489 -2.3782 -2.3782 -1.8774 -1.8774 -1.8079 -1.8079 -1.7642 -1.7642 -1.5671 -1.5671 -1.3179 -1.3179 -1.3085 -1.3085 -1.1725 -1.1725 -1.0443 -1.0443 -0.7343 -0.7343 -0.4551 -0.4551 -0.2528 -0.2528 -0.1804 -0.1804 -0.0565 -0.0565 -0.0470 -0.0470 -0.0044 -0.0044 0.1014 0.1014 0.1125 0.1125 0.3581 0.3581 0.4495 0.4495 0.5049 0.5049 0.5199 0.5199 0.6651 0.6651 0.7195 0.7195 0.7974 0.7974 0.8297 0.8297 0.8953 0.8953 1.0818 1.0818 1.2700 1.2700 1.2837 1.2837 1.3507 1.3507 1.4235 1.4235 1.4854 1.4854 1.7334 1.7334 1.7816 1.7816 1.8028 1.8028 1.8508 1.8508 4.1128 4.1128 4.6369 4.6369 4.7008 4.7008 4.8654 4.8654 4.9037 4.9037 4.9280 4.9280 4.9581 4.9581 4.9784 4.9784 5.0646 5.0646 5.1067 5.1067 5.1199 5.1199 5.1597 5.1597 5.1905 5.1905 5.4658 5.4658 5.7053 5.7053 6.6133 6.6133 6.9046 6.9046 7.7313 7.7313 7.7465 7.7465 7.9747 7.9747 9.5317 9.5317 10.6602 10.6602 10.8257 10.8257 10.8366 10.8366 11.0672 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.8196 0.8196 0.1705 0.1705 0.0720 0.0720 0.0042 0.0042 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2734 ( 14746 PWs) bands (ev): -21.3836 -21.3836 -21.3722 -21.3722 -21.1224 -21.1224 -21.1220 -21.1220 -20.6478 -20.6476 -20.6345 -20.6344 -20.6157 -20.6157 -20.5967 -20.5967 -18.9963 -18.9960 -18.9507 -18.9503 -18.8395 -18.8393 -18.8280 -18.8278 -18.4958 -18.4956 -18.4418 -18.4416 -18.4197 -18.4196 -18.4124 -18.4124 -17.2836 -17.2835 -17.2806 -17.2805 -17.2686 -17.2685 -17.2618 -17.2618 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4.9889 4.9947 4.9965 5.0038 5.0501 5.0581 5.0677 5.0869 5.1468 5.1474 5.1697 5.1734 5.2919 5.2962 5.6033 5.6033 5.8636 5.8658 6.6031 6.6048 6.8640 6.8641 7.4396 7.4401 7.7666 7.7669 7.8765 7.8767 9.9149 9.9155 10.5267 10.5279 11.1560 11.1564 11.2047 11.2054 11.3410 11.3423 11.4320 11.4336 11.6915 11.6925 11.7949 11.7966 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 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0.7525 0.8021 0.8056 0.8179 0.8296 0.9159 0.9277 1.0154 1.0203 1.1234 1.1289 1.3317 1.3332 1.3467 1.3481 1.5511 1.5552 1.5837 1.5852 1.7015 1.7089 1.7348 1.7351 1.7874 1.7875 1.8069 1.8152 4.2550 4.2560 4.5198 4.5227 4.7358 4.7434 4.8218 4.8420 4.9182 4.9226 4.9433 4.9509 4.9640 4.9709 4.9876 4.9881 5.0234 5.0353 5.0493 5.0552 5.1171 5.1186 5.1396 5.1397 5.2755 5.2814 5.4148 5.4151 6.0631 6.0668 6.6625 6.6646 6.8924 6.8931 7.4542 7.4547 7.7753 7.7762 7.8808 7.8819 9.9225 9.9226 10.5207 10.5209 11.1176 11.1177 11.1380 11.1383 11.3145 11.3156 11.3961 11.3978 11.6817 11.6821 11.9230 11.9241 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 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7.5572 9.6056 9.6057 10.4650 10.4652 10.7985 10.7986 11.2781 11.2823 11.4338 11.4346 11.5731 11.5772 11.7430 11.7433 11.8473 11.8492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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4.3874 4.3946 4.6032 4.6108 4.6426 4.6567 4.7796 4.8002 4.9391 4.9429 4.9637 4.9656 4.9832 4.9866 5.0061 5.0157 5.0316 5.0395 5.0635 5.0711 5.0796 5.0878 5.0962 5.1147 5.5230 5.5271 5.7685 5.7721 5.9428 5.9472 6.4292 6.4319 7.0202 7.0212 7.4299 7.4307 7.4789 7.4796 7.6372 7.6384 9.8988 9.8991 10.6627 10.6636 10.9478 10.9488 11.3659 11.3720 11.4453 11.4523 11.5135 11.5161 11.7215 11.7227 11.7549 11.7573 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9994 0.9993 0.9970 0.9940 0.9808 0.9662 0.8309 0.7373 0.6009 0.4517 0.3071 0.1028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2744-0.2734 ( 14706 PWs) bands (ev): -21.3785 -21.3785 -21.3727 -21.3727 -21.1252 -21.1252 -21.1249 -21.1249 -20.6395 -20.6394 -20.6250 -20.6249 -20.6230 -20.6229 -20.6057 -20.6056 -18.9640 -18.9636 -18.9269 -18.9265 -18.8798 -18.8793 -18.8586 -18.8584 -18.4768 -18.4765 -18.4506 -18.4504 -18.4172 -18.4171 -18.4135 -18.4134 -17.2796 -17.2795 -17.2758 -17.2757 -17.2717 -17.2716 -17.2661 -17.2661 -6.1325 -6.1258 -6.1127 -6.1021 -5.9047 -5.8929 -5.8632 -5.8549 -5.3491 -5.3434 -5.2732 -5.2613 -5.2510 -5.2319 -5.2022 -5.1963 -5.0273 -5.0161 -5.0098 -5.0036 -4.9689 -4.9667 -4.9491 -4.9460 -3.1768 -3.1741 -3.1705 -3.1690 -3.1432 -3.1407 -3.1401 -3.1356 -2.8261 -2.8213 -2.7791 -2.7709 -2.7218 -2.7179 -2.6910 -2.6863 -2.6163 -2.6110 -2.5991 -2.5910 -2.4870 -2.4818 -2.4517 -2.4439 -1.8656 -1.8636 -1.8122 -1.8106 -1.7165 -1.7141 -1.5827 -1.5810 -1.4515 -1.4485 -1.4037 -1.4016 -1.1468 -1.1436 -1.0570 -1.0541 -0.8533 -0.8511 -0.5244 -0.5230 -0.3644 -0.3609 -0.2280 -0.2195 -0.1748 -0.1738 -0.1195 -0.1142 -0.0688 -0.0661 -0.0028 0.0007 0.2564 0.2592 0.3715 0.3764 0.4256 0.4305 0.4790 0.4859 0.6581 0.6637 0.7115 0.7155 0.7380 0.7430 0.8281 0.8338 0.8434 0.8472 0.8645 0.8713 0.9265 0.9322 1.0707 1.0801 1.4641 1.4676 1.4976 1.4990 1.5509 1.5551 1.5982 1.6022 1.6640 1.6691 1.7124 1.7179 1.7473 1.7512 1.7734 1.7800 4.3870 4.3940 4.6024 4.6108 4.6421 4.6564 4.7778 4.7983 4.9357 4.9386 4.9624 4.9634 4.9811 4.9870 5.0091 5.0140 5.0419 5.0447 5.0556 5.0643 5.0768 5.0895 5.0977 5.1182 5.5247 5.5292 5.7714 5.7749 5.9446 5.9492 6.4303 6.4331 7.0582 7.0593 7.4826 7.4834 7.5425 7.5433 7.7205 7.7217 10.3472 10.3480 10.9298 10.9319 11.1768 11.1790 11.2974 11.3022 11.4252 11.4310 11.5209 11.5329 11.6082 11.6134 11.7633 11.7711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9993 0.9963 0.9947 0.9602 0.9515 0.8976 0.8231 0.6485 0.4220 0.2847 0.0810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0852 ev ! total energy = -1261.49789499 Ry Harris-Foulkes estimate = -1261.49789499 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -644.67447866 Ry hartree contribution = 440.25560441 Ry xc contribution = -354.98595627 Ry ewald contribution = -702.09028481 Ry smearing contrib. (-TS) = -0.00277965 Ry convergence has been achieved in 23 iterations Writing output data file RbFeF4.save init_run : 13.94s CPU 9.01s WALL ( 1 calls) electrons : 657.86s CPU 453.46s WALL ( 1 calls) Called by init_run: wfcinit : 11.67s CPU 7.61s WALL ( 1 calls) potinit : 0.34s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 491.90s CPU 364.70s WALL ( 23 calls) sum_band : 146.75s CPU 77.52s WALL ( 23 calls) v_of_rho : 0.64s CPU 0.34s WALL ( 24 calls) v_h : 0.02s CPU 0.02s WALL ( 24 calls) v_xc : 0.62s CPU 0.32s WALL ( 24 calls) newd : 18.12s CPU 10.65s WALL ( 24 calls) mix_rho : 0.55s CPU 0.31s WALL ( 23 calls) Called by c_bands: init_us_2 : 2.96s CPU 1.55s WALL ( 705 calls) cegterg : 457.76s CPU 346.80s WALL ( 345 calls) Called by sum_band: sum_band:bec : 14.94s CPU 7.58s WALL ( 345 calls) addusdens : 11.01s CPU 7.27s WALL ( 23 calls) Called by *egterg: h_psi : 307.33s CPU 199.58s WALL ( 1073 calls) s_psi : 33.40s CPU 33.00s WALL ( 1073 calls) g_psi : 0.49s CPU 0.56s WALL ( 713 calls) cdiaghg : 60.24s CPU 61.18s WALL ( 1058 calls) cegterg:over : 18.55s CPU 18.44s WALL ( 713 calls) cegterg:upda : 13.28s CPU 13.21s WALL ( 713 calls) cegterg:last : 7.96s CPU 7.93s WALL ( 345 calls) cdiaghg:chol : 3.68s CPU 3.95s WALL ( 1058 calls) cdiaghg:inve : 3.08s CPU 3.01s WALL ( 1058 calls) cdiaghg:para : 5.40s CPU 5.67s WALL ( 2116 calls) Called by h_psi: h_psi:vloc : 224.98s CPU 133.79s WALL ( 1073 calls) h_psi:vnl : 80.21s CPU 64.13s WALL ( 1073 calls) add_vuspsi : 38.64s CPU 31.91s WALL ( 1073 calls) General routines calbec : 78.16s CPU 50.91s WALL ( 1418 calls) fft : 2.78s CPU 1.44s WALL ( 728 calls) ffts : 0.30s CPU 0.16s WALL ( 188 calls) fftw : 277.29s CPU 158.67s WALL ( 792936 calls) interpolate : 0.66s CPU 0.34s WALL ( 188 calls) Parallel routines fft_scatter : 110.65s CPU 69.09s WALL ( 793852 calls) PWSCF : 11m21.24s CPU 7m57.00s WALL This run was terminated on: 0:41: 9 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=