Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:58: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 26 7 2055 1224 177 Max 38 27 8 2062 1251 182 Sum 2687 1913 533 148117 89113 12889 bravais-lattice index = 14 lattice parameter (alat) = 8.1485 a.u. unit-cell volume = 1532.3760 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 8.148498 celldm(2)= 1.588126 celldm(3)= 1.783395 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 1.588126 0.000000 ) a(3) = ( 0.000000 0.000000 1.783395 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.629673 -0.000000 ) b(3) = ( 0.000000 0.000000 0.560728 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ga 13.00 69.72300 Ga( 1.00) Ir 17.00 192.21700 Ir( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1869094), wk = 0.0444444 k( 3) = ( 0.0000000 0.2098910 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2098910 0.1869094), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1869094), wk = 0.0888889 k( 7) = ( 0.2000000 0.2098910 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2098910 0.1869094), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1869094), wk = 0.0888889 k( 11) = ( 0.4000000 0.2098910 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2098910 0.1869094), wk = 0.0888889 k( 13) = ( 0.0000000 0.2098910 -0.1869094), wk = 0.0444444 k( 14) = ( -0.2000000 0.2098910 -0.1869094), wk = 0.0888889 k( 15) = ( -0.4000000 0.2098910 -0.1869094), wk = 0.0888889 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 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 148117 G-vectors FFT dimensions: ( 48, 75, 90) Smooth grid: 89113 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 326, 196) NL pseudopotentials 1.01 Mb ( 163, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2057) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.90 Mb ( 326, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 163.97227, renormalised to 164.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 1.7 total cpu time spent up to now is 30.5 secs total energy = -1919.43814879 Ry Harris-Foulkes estimate = -1919.98612713 Ry estimated scf accuracy < 0.70973811 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 4.5 total cpu time spent up to now is 51.2 secs total energy = -1918.88850425 Ry Harris-Foulkes estimate = -1920.62256164 Ry estimated scf accuracy < 6.06182625 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 3.4 total cpu time spent up to now is 80.2 secs total energy = -1919.80194549 Ry Harris-Foulkes estimate = -1919.84133904 Ry estimated scf accuracy < 0.11888012 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-05, avg # of iterations = 2.3 total cpu time spent up to now is 93.7 secs total energy = -1919.81533544 Ry Harris-Foulkes estimate = -1919.82204190 Ry estimated scf accuracy < 0.01537232 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 3.5 total cpu time spent up to now is 108.5 secs total energy = -1919.81827193 Ry Harris-Foulkes estimate = -1919.81940528 Ry estimated scf accuracy < 0.00265311 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 3.1 total cpu time spent up to now is 122.0 secs total energy = -1919.81873151 Ry Harris-Foulkes estimate = -1919.81883731 Ry estimated scf accuracy < 0.00020107 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.5 total cpu time spent up to now is 136.8 secs total energy = -1919.81866065 Ry Harris-Foulkes estimate = -1919.81900125 Ry estimated scf accuracy < 0.00206813 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 150.7 secs total energy = -1919.81882513 Ry Harris-Foulkes estimate = -1919.81882763 Ry estimated scf accuracy < 0.00000849 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-09, avg # of iterations = 2.7 total cpu time spent up to now is 163.7 secs total energy = -1919.81882621 Ry Harris-Foulkes estimate = -1919.81882641 Ry estimated scf accuracy < 0.00000054 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.1 total cpu time spent up to now is 177.6 secs total energy = -1919.81882623 Ry Harris-Foulkes estimate = -1919.81882648 Ry estimated scf accuracy < 0.00000084 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 191.0 secs total energy = -1919.81882636 Ry Harris-Foulkes estimate = -1919.81882639 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-11, avg # of iterations = 2.3 total cpu time spent up to now is 203.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11155 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0636 -43.0636 -43.0633 -43.0633 -29.6123 -29.6123 -29.6110 -29.6110 -29.6089 -29.6089 -29.6072 -29.6072 -29.5536 -29.5536 -29.5512 -29.5512 -29.5507 -29.5507 -29.5459 -29.5459 -27.0456 -27.0456 -27.0255 -27.0255 -27.0093 -27.0093 -27.0030 -27.0030 -8.1432 -8.1432 -8.1081 -8.1081 -8.0721 -8.0721 -8.0056 -8.0056 -6.7918 -6.7918 -6.7671 -6.7671 -6.7376 -6.7376 -6.6700 -6.6700 -6.6122 -6.6122 -6.5808 -6.5808 -6.5272 -6.5272 -6.5104 -6.5104 0.4101 0.4101 0.4172 0.4172 0.4282 0.4282 0.4335 0.4335 0.4495 0.4495 0.4500 0.4500 0.4556 0.4556 0.4642 0.4642 0.8550 0.8550 0.8588 0.8588 0.8597 0.8597 0.8670 0.8670 0.8923 0.8923 0.8982 0.8982 0.9054 0.9054 0.9120 0.9120 0.9135 0.9135 0.9191 0.9191 0.9276 0.9276 0.9290 0.9290 5.8178 5.8178 7.2719 7.2719 8.2800 8.2800 8.3099 8.3099 10.1754 10.1754 10.9390 10.9390 11.1715 11.1715 11.3341 11.3341 11.4716 11.4716 11.5422 11.5422 11.7000 11.7000 12.0118 12.0118 12.0326 12.0326 12.0339 12.0339 12.2384 12.2384 12.2523 12.2523 12.4441 12.4441 12.6339 12.6339 12.7418 12.7418 12.8625 12.8625 12.9725 12.9725 13.0326 13.0326 13.4697 13.4697 13.4742 13.4742 13.5175 13.5175 13.9101 13.9101 13.9982 13.9982 14.7345 14.7345 15.0316 15.0316 15.0325 15.0325 15.3405 15.3405 15.7317 15.7317 16.3137 16.3137 16.7763 16.7763 16.8268 16.8268 16.8867 16.8867 17.6137 17.6137 17.9424 17.9424 18.2937 18.2937 18.3890 18.3890 18.5227 18.5227 18.5487 18.5487 18.6152 18.6152 19.0464 19.0464 19.1135 19.1135 19.1964 19.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1869 ( 11139 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0635 -43.0635 -43.0633 -43.0633 -29.6120 -29.6120 -29.6113 -29.6113 -29.6085 -29.6085 -29.6076 -29.6076 -29.5530 -29.5530 -29.5518 -29.5518 -29.5495 -29.5495 -29.5471 -29.5471 -27.0413 -27.0413 -27.0317 -27.0317 -27.0066 -27.0066 -27.0038 -27.0038 -8.1378 -8.1378 -8.1228 -8.1228 -8.0494 -8.0494 -8.0187 -8.0187 -6.7875 -6.7875 -6.7767 -6.7767 -6.7166 -6.7166 -6.6834 -6.6834 -6.6060 -6.6060 -6.5896 -6.5896 -6.5236 -6.5236 -6.5153 -6.5153 0.4113 0.4113 0.4148 0.4148 0.4293 0.4293 0.4322 0.4322 0.4513 0.4513 0.4524 0.4524 0.4560 0.4560 0.4612 0.4612 0.8542 0.8542 0.8568 0.8568 0.8628 0.8628 0.8663 0.8663 0.8932 0.8932 0.8961 0.8961 0.9066 0.9066 0.9097 0.9097 0.9173 0.9173 0.9213 0.9213 0.9257 0.9257 0.9273 0.9273 6.1169 6.1169 6.8237 6.8237 8.2862 8.2862 8.3059 8.3059 10.4191 10.4191 10.8942 10.8942 11.1004 11.1004 11.3626 11.3626 11.5345 11.5345 11.5445 11.5445 11.6310 11.6310 11.6885 11.6885 11.9889 11.9889 12.0306 12.0306 12.2426 12.2426 12.3145 12.3145 12.5064 12.5064 12.5656 12.5656 12.7705 12.7705 12.8661 12.8661 12.9056 12.9056 13.1162 13.1162 13.2820 13.2820 13.4961 13.4961 13.6592 13.6592 14.1409 14.1409 14.5334 14.5334 14.7920 14.7920 15.0268 15.0268 15.1963 15.1963 15.3506 15.3506 16.0497 16.0497 16.3939 16.3939 16.5128 16.5128 16.5879 16.5879 16.7004 16.7004 17.1408 17.1408 17.3309 17.3309 18.0868 18.0868 18.1905 18.1905 18.2285 18.2285 18.4764 18.4764 18.7363 18.7363 19.0917 19.0917 19.5744 19.5744 19.6478 19.6478 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 0.1602 0.1602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.0000 ( 11121 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0634 -43.0634 -43.0633 -43.0633 -29.6117 -29.6117 -29.6110 -29.6110 -29.6089 -29.6089 -29.6079 -29.6079 -29.5529 -29.5529 -29.5519 -29.5519 -29.5494 -29.5494 -29.5471 -29.5471 -27.0369 -27.0369 -27.0195 -27.0195 -27.0190 -27.0190 -27.0080 -27.0080 -8.1228 -8.1228 -8.0892 -8.0892 -8.0772 -8.0772 -8.0280 -8.0280 -6.7554 -6.7554 -6.7435 -6.7435 -6.6963 -6.6963 -6.6767 -6.6767 -6.6118 -6.6118 -6.5987 -6.5987 -6.5734 -6.5734 -6.5626 -6.5626 0.4112 0.4112 0.4144 0.4144 0.4311 0.4311 0.4336 0.4336 0.4491 0.4491 0.4497 0.4497 0.4580 0.4580 0.4622 0.4622 0.8562 0.8562 0.8585 0.8585 0.8611 0.8611 0.8653 0.8653 0.8927 0.8927 0.8954 0.8954 0.9066 0.9066 0.9094 0.9094 0.9187 0.9187 0.9216 0.9216 0.9262 0.9262 0.9277 0.9277 6.1777 6.1777 6.9456 6.9456 8.1798 8.1798 8.2645 8.2645 10.3283 10.3283 10.9353 10.9353 11.0633 11.0633 11.2526 11.2526 11.3560 11.3560 11.4396 11.4396 11.5836 11.5836 11.7809 11.7809 11.9644 11.9644 12.0334 12.0334 12.2249 12.2249 12.3185 12.3185 12.4442 12.4442 12.5795 12.5795 12.6823 12.6823 12.8194 12.8194 12.9443 12.9443 13.0652 13.0652 13.5193 13.5193 13.5216 13.5216 13.6271 13.6271 13.7618 13.7618 14.4970 14.4970 14.7832 14.7832 15.1092 15.1092 15.8082 15.8082 16.0399 16.0399 16.2947 16.2947 16.3416 16.3416 16.5435 16.5435 16.8361 16.8361 17.0560 17.0560 17.3500 17.3500 17.7084 17.7084 17.9240 17.9240 18.3341 18.3341 18.4471 18.4471 18.5001 18.5001 18.5894 18.5894 18.8349 18.8349 19.1720 19.1720 19.2177 19.2177 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 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099 0.1869 ( 11140 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0635 -43.0635 -43.0634 -43.0634 -29.6114 -29.6114 -29.6111 -29.6111 -29.6087 -29.6087 -29.6082 -29.6082 -29.5523 -29.5523 -29.5516 -29.5516 -29.5495 -29.5495 -29.5481 -29.5481 -27.0337 -27.0337 -27.0265 -27.0265 -27.0136 -27.0136 -27.0095 -27.0095 -8.1173 -8.1173 -8.1035 -8.1035 -8.0588 -8.0588 -8.0372 -8.0372 -6.7494 -6.7494 -6.7420 -6.7420 -6.6924 -6.6924 -6.6798 -6.6798 -6.6149 -6.6149 -6.6110 -6.6110 -6.5670 -6.5670 -6.5632 -6.5632 0.4121 0.4121 0.4138 0.4138 0.4308 0.4308 0.4322 0.4322 0.4508 0.4508 0.4519 0.4519 0.4574 0.4574 0.4602 0.4602 0.8563 0.8563 0.8575 0.8575 0.8626 0.8626 0.8647 0.8647 0.8932 0.8932 0.8946 0.8946 0.9075 0.9075 0.9091 0.9091 0.9194 0.9194 0.9215 0.9215 0.9255 0.9255 0.9271 0.9271 6.4132 6.4132 6.8389 6.8389 8.0181 8.0181 8.1301 8.1301 10.4888 10.4888 10.7116 10.7116 10.9687 10.9687 11.1095 11.1095 11.3937 11.3937 11.5404 11.5404 11.7216 11.7216 11.7661 11.7661 11.9259 11.9259 11.9435 11.9435 12.2430 12.2430 12.2650 12.2650 12.5441 12.5441 12.6741 12.6741 12.8613 12.8613 12.9373 12.9373 13.0087 13.0087 13.2191 13.2191 13.3533 13.3533 13.5419 13.5419 13.7567 13.7567 14.0481 14.0481 14.3956 14.3956 14.9824 14.9824 15.2276 15.2276 15.4053 15.4053 15.7436 15.7436 15.9077 15.9077 16.3027 16.3027 16.7523 16.7523 16.8436 16.8436 16.9474 16.9474 17.0884 17.0884 17.5014 17.5014 18.0097 18.0097 18.1123 18.1123 18.3124 18.3124 18.3652 18.3652 18.8743 18.8743 19.0390 19.0390 19.3820 19.3820 19.5486 19.5486 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 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 11163 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0637 -43.0637 -43.0634 -43.0634 -29.6130 -29.6130 -29.6118 -29.6118 -29.6097 -29.6097 -29.6089 -29.6089 -29.5526 -29.5526 -29.5508 -29.5508 -29.5502 -29.5502 -29.5462 -29.5462 -27.0423 -27.0423 -27.0261 -27.0261 -27.0086 -27.0086 -27.0035 -27.0035 -8.1421 -8.1421 -8.1135 -8.1135 -8.0704 -8.0704 -8.0173 -8.0173 -6.7897 -6.7897 -6.7792 -6.7792 -6.7230 -6.7230 -6.6753 -6.6753 -6.6316 -6.6316 -6.6038 -6.6038 -6.5263 -6.5263 -6.5141 -6.5141 0.4136 0.4136 0.4179 0.4179 0.4281 0.4281 0.4308 0.4308 0.4460 0.4460 0.4468 0.4468 0.4516 0.4516 0.4574 0.4574 0.8573 0.8573 0.8590 0.8590 0.8609 0.8609 0.8684 0.8684 0.8898 0.8898 0.8930 0.8930 0.8993 0.8993 0.9036 0.9036 0.9136 0.9136 0.9195 0.9195 0.9225 0.9225 0.9255 0.9255 6.2093 6.2093 7.5102 7.5102 8.3540 8.3540 8.4579 8.4579 10.4235 10.4235 10.9670 10.9670 11.1160 11.1160 11.2983 11.2983 11.4431 11.4431 11.5080 11.5080 11.6956 11.6956 11.7944 11.7944 11.8637 11.8637 12.1749 12.1749 12.2430 12.2430 12.3887 12.3887 12.4815 12.4815 12.6368 12.6368 12.8235 12.8235 12.9774 12.9774 13.1213 13.1213 13.1740 13.1740 13.2309 13.2309 13.5634 13.5634 13.6272 13.6272 13.6584 13.6584 14.2269 14.2269 14.5664 14.5664 14.6202 14.6202 14.8818 14.8818 15.1823 15.1823 15.4619 15.4619 15.5639 15.5639 16.4671 16.4671 16.7429 16.7429 16.9074 16.9074 17.3705 17.3705 17.3876 17.3876 17.4579 17.4579 18.2831 18.2831 18.6612 18.6612 18.7119 18.7119 18.7987 18.7987 18.8590 18.8590 19.0702 19.0702 19.4023 19.4023 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 0.3482 0.3482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1869 ( 11146 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0636 -43.0636 -43.0634 -43.0634 -29.6129 -29.6129 -29.6118 -29.6118 -29.6097 -29.6097 -29.6089 -29.6089 -29.5521 -29.5521 -29.5512 -29.5512 -29.5493 -29.5493 -29.5473 -29.5473 -27.0387 -27.0387 -27.0309 -27.0309 -27.0066 -27.0066 -27.0043 -27.0043 -8.1373 -8.1373 -8.1243 -8.1243 -8.0534 -8.0534 -8.0282 -8.0282 -6.7872 -6.7872 -6.7790 -6.7790 -6.7148 -6.7148 -6.6902 -6.6902 -6.6229 -6.6229 -6.6089 -6.6089 -6.5235 -6.5235 -6.5171 -6.5171 0.4133 0.4133 0.4178 0.4178 0.4286 0.4286 0.4306 0.4306 0.4456 0.4456 0.4482 0.4482 0.4523 0.4523 0.4559 0.4559 0.8556 0.8556 0.8612 0.8612 0.8620 0.8620 0.8666 0.8666 0.8904 0.8904 0.8926 0.8926 0.8996 0.8996 0.9025 0.9025 0.9153 0.9153 0.9186 0.9186 0.9229 0.9229 0.9252 0.9252 6.4820 6.4820 7.1174 7.1174 8.3718 8.3718 8.4303 8.4303 10.6280 10.6280 10.9543 10.9543 11.1181 11.1181 11.1506 11.1506 11.3692 11.3692 11.4653 11.4653 11.6708 11.6708 11.7265 11.7265 11.9110 11.9110 12.1534 12.1534 12.3118 12.3118 12.3938 12.3938 12.5542 12.5542 12.6007 12.6007 12.7982 12.7982 12.9185 12.9185 13.0635 13.0635 13.1599 13.1599 13.2665 13.2665 13.4348 13.4348 13.9297 13.9297 14.1788 14.1788 14.4499 14.4499 14.5227 14.5227 14.6608 14.6608 14.7764 14.7764 15.1983 15.1983 15.4915 15.4915 15.7922 15.7922 16.0844 16.0844 16.5537 16.5537 16.7109 16.7109 16.9305 16.9305 17.1107 17.1107 17.7849 17.7849 18.2097 18.2097 18.5452 18.5452 18.6265 18.6265 18.8084 18.8084 18.9391 18.9391 19.4235 19.4235 19.5386 19.5386 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 0.1412 0.1412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2099-0.0000 ( 11110 PWs) bands (ev): -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0636 -43.0636 -43.0634 -43.0634 -29.6126 -29.6126 -29.6116 -29.6116 -29.6100 -29.6100 -29.6092 -29.6092 -29.5520 -29.5520 -29.5512 -29.5512 -29.5492 -29.5492 -29.5473 -29.5473 -27.0342 -27.0342 -27.0203 -27.0203 -27.0175 -27.0175 -27.0086 -27.0086 -8.1218 -8.1218 -8.0895 -8.0895 -8.0818 -8.0818 -8.0382 -8.0382 -6.7548 -6.7548 -6.7444 -6.7444 -6.6946 -6.6946 -6.6808 -6.6808 -6.6309 -6.6309 -6.6157 -6.6157 -6.5748 -6.5748 -6.5676 -6.5676 0.4146 0.4146 0.4166 0.4166 0.4299 0.4299 0.4320 0.4320 0.4441 0.4441 0.4472 0.4472 0.4530 0.4530 0.4563 0.4563 0.8591 0.8591 0.8596 0.8596 0.8621 0.8621 0.8663 0.8663 0.8899 0.8899 0.8927 0.8927 0.9002 0.9002 0.9028 0.9028 0.9148 0.9148 0.9191 0.9191 0.9216 0.9216 0.9261 0.9261 6.5304 6.5304 7.2030 7.2030 8.3650 8.3650 8.4508 8.4508 10.3977 10.3977 10.6677 10.6677 11.1256 11.1256 11.2695 11.2695 11.4119 11.4119 11.4701 11.4701 11.5943 11.5943 11.7287 11.7287 11.8809 11.8809 12.0193 12.0193 12.1751 12.1751 12.4434 12.4434 12.5154 12.5154 12.6040 12.6040 12.8105 12.8105 12.9425 12.9425 13.0808 13.0808 13.2581 13.2581 13.3684 13.3684 13.4763 13.4763 13.6175 13.6175 13.8844 13.8844 14.2286 14.2286 14.5361 14.5361 14.9728 14.9728 15.3536 15.3536 15.5137 15.5137 15.7035 15.7035 16.0573 16.0573 16.1895 16.1895 16.5678 16.5678 16.9830 16.9830 17.1214 17.1214 17.3881 17.3881 17.8324 17.8324 18.0593 18.0593 18.5798 18.5798 18.6196 18.6196 18.7804 18.7804 18.9860 18.9860 19.1512 19.1512 19.3367 19.3367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2099 0.1869 ( 11131 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0642 -43.0642 -43.0640 -43.0640 -43.0636 -43.0636 -43.0634 -43.0634 -29.6124 -29.6124 -29.6117 -29.6117 -29.6099 -29.6099 -29.6093 -29.6093 -29.5516 -29.5516 -29.5509 -29.5509 -29.5493 -29.5493 -29.5481 -29.5481 -27.0316 -27.0316 -27.0255 -27.0255 -27.0136 -27.0136 -27.0100 -27.0100 -8.1168 -8.1168 -8.1040 -8.1040 -8.0645 -8.0645 -8.0459 -8.0459 -6.7514 -6.7514 -6.7434 -6.7434 -6.6931 -6.6931 -6.6831 -6.6831 -6.6301 -6.6301 -6.6244 -6.6244 -6.5708 -6.5708 -6.5680 -6.5680 0.4147 0.4147 0.4169 0.4169 0.4296 0.4296 0.4310 0.4310 0.4455 0.4455 0.4481 0.4481 0.4527 0.4527 0.4552 0.4552 0.8579 0.8579 0.8612 0.8612 0.8626 0.8626 0.8653 0.8653 0.8905 0.8905 0.8921 0.8921 0.9005 0.9005 0.9020 0.9020 0.9164 0.9164 0.9185 0.9185 0.9223 0.9223 0.9248 0.9248 6.7385 6.7385 7.1072 7.1072 8.2327 8.2327 8.3282 8.3282 10.4451 10.4451 10.5335 10.5335 11.0231 11.0231 11.1475 11.1475 11.4562 11.4562 11.5353 11.5353 11.7047 11.7047 11.8338 11.8338 11.8995 11.8995 12.0026 12.0026 12.3002 12.3002 12.4245 12.4245 12.5997 12.5997 12.6686 12.6686 12.8874 12.8874 13.0321 13.0321 13.1459 13.1459 13.2560 13.2560 13.3653 13.3653 13.5496 13.5496 13.6572 13.6572 13.7050 13.7050 14.0531 14.0531 14.5964 14.5964 15.1665 15.1665 15.2192 15.2192 15.3795 15.3795 15.5782 15.5782 16.0049 16.0049 16.2356 16.2356 16.6073 16.6073 16.8254 16.8254 17.2345 17.2345 17.5118 17.5118 17.7391 17.7391 18.0370 18.0370 18.3343 18.3343 18.5893 18.5893 18.8286 18.8286 19.0865 19.0865 19.3660 19.3660 19.4852 19.4852 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 0.6303 0.6303 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 11142 PWs) bands (ev): -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0641 -43.0641 -43.0640 -43.0640 -43.0639 -43.0639 -43.0637 -43.0637 -29.6140 -29.6140 -29.6128 -29.6128 -29.6118 -29.6118 -29.6112 -29.6112 -29.5505 -29.5505 -29.5501 -29.5501 -29.5492 -29.5492 -29.5474 -29.5474 -27.0350 -27.0350 -27.0289 -27.0289 -27.0070 -27.0070 -27.0051 -27.0051 -8.1369 -8.1369 -8.1259 -8.1259 -8.0620 -8.0620 -8.0423 -8.0423 -6.7910 -6.7910 -6.7876 -6.7876 -6.7011 -6.7011 -6.6730 -6.6730 -6.6708 -6.6708 -6.6454 -6.6454 -6.5253 -6.5253 -6.5206 -6.5206 0.4194 0.4194 0.4217 0.4217 0.4235 0.4235 0.4279 0.4279 0.4388 0.4388 0.4419 0.4419 0.4445 0.4445 0.4479 0.4479 0.8599 0.8599 0.8646 0.8646 0.8654 0.8654 0.8709 0.8709 0.8790 0.8790 0.8846 0.8846 0.8878 0.8878 0.8908 0.8908 0.9141 0.9141 0.9158 0.9158 0.9197 0.9197 0.9211 0.9211 7.2323 7.2323 8.0667 8.0667 8.2877 8.2877 8.4120 8.4120 10.5293 10.5293 10.6410 10.6410 10.9326 10.9326 11.2210 11.2210 11.5647 11.5647 11.6149 11.6149 11.7627 11.7627 11.9141 11.9141 11.9781 11.9781 12.2205 12.2205 12.3775 12.3775 12.5511 12.5511 12.6398 12.6398 12.6917 12.6917 12.8248 12.8248 13.0559 13.0559 13.1158 13.1158 13.2252 13.2252 13.3102 13.3102 13.4653 13.4653 13.5686 13.5686 13.7523 13.7523 13.9939 13.9939 14.1032 14.1032 14.2001 14.2001 14.8152 14.8152 14.9099 14.9099 15.1873 15.1873 15.3143 15.3143 15.5059 15.5059 15.8423 15.8423 16.1869 16.1869 17.1920 17.1920 17.6951 17.6951 17.8898 17.8898 18.0011 18.0011 18.5170 18.5170 18.5549 18.5549 18.6465 18.6465 18.7569 18.7569 18.8612 18.8612 19.3616 19.3616 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 0.2710 0.2710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1869 ( 11131 PWs) bands (ev): -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0641 -43.0641 -43.0640 -43.0640 -43.0639 -43.0639 -43.0637 -43.0637 -29.6139 -29.6139 -29.6131 -29.6131 -29.6117 -29.6117 -29.6111 -29.6111 -29.5503 -29.5503 -29.5499 -29.5499 -29.5490 -29.5490 -29.5479 -29.5479 -27.0335 -27.0335 -27.0305 -27.0305 -27.0064 -27.0064 -27.0055 -27.0055 -8.1344 -8.1344 -8.1289 -8.1289 -8.0573 -8.0573 -8.0473 -8.0473 -6.7871 -6.7871 -6.7836 -6.7836 -6.7093 -6.7093 -6.7007 -6.7007 -6.6493 -6.6493 -6.6406 -6.6406 -6.5232 -6.5232 -6.5201 -6.5201 0.4200 0.4200 0.4212 0.4212 0.4246 0.4246 0.4268 0.4268 0.4399 0.4399 0.4412 0.4412 0.4455 0.4455 0.4471 0.4471 0.8617 0.8617 0.8641 0.8641 0.8660 0.8660 0.8694 0.8694 0.8795 0.8795 0.8821 0.8821 0.8895 0.8895 0.8906 0.8906 0.9147 0.9147 0.9158 0.9158 0.9200 0.9200 0.9209 0.9209 7.4252 7.4252 7.8392 7.8392 8.3283 8.3283 8.3802 8.3802 10.2767 10.2767 10.3747 10.3747 11.1296 11.1296 11.3162 11.3162 11.4404 11.4404 11.5757 11.5757 11.8494 11.8494 12.0046 12.0046 12.2563 12.2563 12.3357 12.3357 12.4508 12.4508 12.4789 12.4789 12.6629 12.6629 12.8123 12.8123 12.8303 12.8303 12.9737 12.9737 13.1264 13.1264 13.2170 13.2170 13.3448 13.3448 13.4534 13.4534 13.5329 13.5329 13.7675 13.7675 13.9739 13.9739 14.0696 14.0696 14.4954 14.4954 14.8468 14.8468 14.9864 14.9864 15.0280 15.0280 15.2806 15.2806 15.5554 15.5554 15.6827 15.6827 15.9983 15.9983 17.0842 17.0842 17.2549 17.2549 17.6776 17.6776 17.9690 17.9690 18.5335 18.5335 18.6168 18.6168 18.7146 18.7146 19.0812 19.0812 19.2764 19.2764 19.3707 19.3707 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 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 k = 0.4000 0.2099-0.0000 ( 11145 PWs) bands (ev): -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0641 -43.0641 -43.0640 -43.0640 -43.0639 -43.0639 -43.0637 -43.0637 -29.6137 -29.6137 -29.6128 -29.6128 -29.6120 -29.6120 -29.6113 -29.6113 -29.5502 -29.5502 -29.5498 -29.5498 -29.5491 -29.5491 -29.5480 -29.5480 -27.0282 -27.0282 -27.0229 -27.0229 -27.0142 -27.0142 -27.0107 -27.0107 -8.1159 -8.1159 -8.1022 -8.1022 -8.0772 -8.0772 -8.0600 -8.0600 -6.7549 -6.7549 -6.7455 -6.7455 -6.6980 -6.6980 -6.6749 -6.6749 -6.6634 -6.6634 -6.6463 -6.6463 -6.5770 -6.5770 -6.5749 -6.5749 0.4200 0.4200 0.4224 0.4224 0.4255 0.4255 0.4283 0.4283 0.4392 0.4392 0.4416 0.4416 0.4443 0.4443 0.4462 0.4462 0.8620 0.8620 0.8651 0.8651 0.8670 0.8670 0.8694 0.8694 0.8807 0.8807 0.8839 0.8839 0.8883 0.8883 0.8909 0.8909 0.9132 0.9132 0.9153 0.9153 0.9175 0.9175 0.9217 0.9217 7.4442 7.4442 7.8563 7.8563 8.3767 8.3767 8.4571 8.4571 10.4333 10.4333 10.5115 10.5115 10.7205 10.7205 11.1139 11.1139 11.6358 11.6358 11.7134 11.7134 11.8007 11.8007 11.9475 11.9475 11.9820 11.9820 12.1494 12.1494 12.3235 12.3235 12.4578 12.4578 12.5661 12.5661 12.6867 12.6867 12.8716 12.8716 13.0401 13.0401 13.1376 13.1376 13.2521 13.2521 13.3672 13.3672 13.4208 13.4208 13.5116 13.5116 13.7296 13.7296 13.8078 13.8078 14.0297 14.0297 14.3859 14.3859 14.8684 14.8684 15.1140 15.1140 15.4151 15.4151 15.6206 15.6206 15.8810 15.8810 16.0064 16.0064 16.1865 16.1865 17.0900 17.0900 17.2936 17.2936 17.5733 17.5733 17.8314 17.8314 18.4825 18.4825 18.8754 18.8754 19.0079 19.0079 19.2441 19.2441 19.3269 19.3269 19.7356 19.7356 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 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2099 0.1869 ( 11151 PWs) bands (ev): -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0641 -43.0641 -43.0640 -43.0640 -43.0639 -43.0639 -43.0637 -43.0637 -29.6137 -29.6137 -29.6129 -29.6129 -29.6119 -29.6119 -29.6113 -29.6113 -29.5500 -29.5500 -29.5497 -29.5497 -29.5491 -29.5491 -29.5484 -29.5484 -27.0270 -27.0270 -27.0244 -27.0244 -27.0131 -27.0131 -27.0115 -27.0115 -8.1133 -8.1133 -8.1067 -8.1067 -8.0722 -8.0722 -8.0638 -8.0638 -6.7542 -6.7542 -6.7489 -6.7489 -6.6940 -6.6940 -6.6849 -6.6849 -6.6548 -6.6548 -6.6488 -6.6488 -6.5748 -6.5748 -6.5737 -6.5737 0.4208 0.4208 0.4220 0.4220 0.4260 0.4260 0.4275 0.4275 0.4399 0.4399 0.4415 0.4415 0.4446 0.4446 0.4457 0.4457 0.8631 0.8631 0.8649 0.8649 0.8671 0.8671 0.8688 0.8688 0.8811 0.8811 0.8827 0.8827 0.8888 0.8888 0.8902 0.8902 0.9141 0.9141 0.9154 0.9154 0.9184 0.9184 0.9207 0.9207 7.5732 7.5732 7.7895 7.7895 8.3698 8.3698 8.4003 8.4003 10.2572 10.2572 10.3036 10.3036 10.7576 10.7576 10.9984 10.9984 11.7225 11.7225 11.8169 11.8169 11.8816 11.8816 11.9909 11.9909 12.1854 12.1854 12.2824 12.2824 12.3981 12.3981 12.4426 12.4426 12.6418 12.6418 12.7618 12.7618 12.8470 12.8470 12.9541 12.9541 13.1493 13.1493 13.2556 13.2556 13.3457 13.3457 13.4397 13.4397 13.5629 13.5629 13.7014 13.7014 13.8258 13.8258 13.9259 13.9259 14.4722 14.4722 14.5950 14.5950 15.0523 15.0523 15.1841 15.1841 15.7326 15.7326 15.8204 15.8204 16.1742 16.1742 16.3412 16.3412 17.2393 17.2393 17.3388 17.3388 17.5101 17.5101 17.7515 17.7515 18.5690 18.5690 18.6149 18.6149 18.9413 18.9413 19.1997 19.1997 19.2686 19.2686 19.6503 19.6503 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 0.9999 0.9999 0.3189 0.3189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.1869 ( 11140 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0635 -43.0635 -43.0633 -43.0633 -29.6114 -29.6114 -29.6111 -29.6111 -29.6087 -29.6087 -29.6082 -29.6082 -29.5523 -29.5523 -29.5516 -29.5516 -29.5495 -29.5495 -29.5481 -29.5481 -27.0337 -27.0337 -27.0265 -27.0265 -27.0136 -27.0136 -27.0095 -27.0095 -8.1173 -8.1173 -8.1035 -8.1035 -8.0588 -8.0588 -8.0372 -8.0372 -6.7494 -6.7494 -6.7420 -6.7420 -6.6924 -6.6924 -6.6798 -6.6798 -6.6149 -6.6149 -6.6110 -6.6110 -6.5670 -6.5670 -6.5632 -6.5632 0.4121 0.4121 0.4138 0.4138 0.4308 0.4308 0.4323 0.4323 0.4508 0.4508 0.4518 0.4518 0.4574 0.4574 0.4602 0.4602 0.8563 0.8563 0.8575 0.8575 0.8626 0.8626 0.8647 0.8647 0.8933 0.8933 0.8946 0.8946 0.9075 0.9075 0.9090 0.9090 0.9195 0.9195 0.9214 0.9214 0.9257 0.9257 0.9270 0.9270 6.4131 6.4131 6.8389 6.8389 8.0181 8.0181 8.1302 8.1302 10.4888 10.4888 10.7116 10.7116 10.9687 10.9687 11.1095 11.1095 11.3937 11.3937 11.5404 11.5404 11.7216 11.7216 11.7661 11.7661 11.9260 11.9260 11.9435 11.9435 12.2429 12.2429 12.2650 12.2650 12.5442 12.5442 12.6741 12.6741 12.8613 12.8613 12.9373 12.9373 13.0087 13.0087 13.2191 13.2191 13.3533 13.3533 13.5419 13.5419 13.7567 13.7567 14.0481 14.0481 14.3956 14.3956 14.9824 14.9824 15.2276 15.2276 15.4053 15.4053 15.7436 15.7436 15.9077 15.9077 16.3027 16.3027 16.7523 16.7523 16.8436 16.8436 16.9474 16.9474 17.0885 17.0885 17.5014 17.5014 18.0097 18.0097 18.1123 18.1123 18.3124 18.3124 18.3652 18.3652 18.8743 18.8743 19.0390 19.0390 19.3820 19.3820 19.5486 19.5486 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 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000 0.2099-0.1869 ( 11131 PWs) bands (ev): -76.1890 -76.1890 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0642 -43.0642 -43.0641 -43.0641 -43.0636 -43.0636 -43.0634 -43.0634 -29.6124 -29.6124 -29.6117 -29.6117 -29.6099 -29.6099 -29.6093 -29.6093 -29.5515 -29.5515 -29.5509 -29.5509 -29.5493 -29.5493 -29.5481 -29.5481 -27.0316 -27.0316 -27.0255 -27.0255 -27.0136 -27.0136 -27.0100 -27.0100 -8.1168 -8.1168 -8.1040 -8.1040 -8.0645 -8.0645 -8.0459 -8.0459 -6.7514 -6.7514 -6.7434 -6.7434 -6.6931 -6.6931 -6.6831 -6.6831 -6.6301 -6.6301 -6.6244 -6.6244 -6.5708 -6.5708 -6.5680 -6.5680 0.4147 0.4147 0.4169 0.4169 0.4296 0.4296 0.4310 0.4310 0.4455 0.4455 0.4480 0.4480 0.4528 0.4528 0.4551 0.4551 0.8579 0.8579 0.8612 0.8612 0.8626 0.8626 0.8653 0.8653 0.8905 0.8905 0.8921 0.8921 0.9005 0.9005 0.9020 0.9020 0.9164 0.9164 0.9185 0.9185 0.9223 0.9223 0.9248 0.9248 6.7385 6.7385 7.1072 7.1072 8.2327 8.2327 8.3282 8.3282 10.4451 10.4451 10.5335 10.5335 11.0231 11.0231 11.1475 11.1475 11.4563 11.4563 11.5353 11.5353 11.7047 11.7047 11.8338 11.8338 11.8995 11.8995 12.0026 12.0026 12.3002 12.3002 12.4245 12.4245 12.5997 12.5997 12.6686 12.6686 12.8874 12.8874 13.0321 13.0321 13.1459 13.1459 13.2560 13.2560 13.3653 13.3653 13.5496 13.5496 13.6572 13.6572 13.7050 13.7050 14.0531 14.0531 14.5964 14.5964 15.1665 15.1665 15.2193 15.2193 15.3795 15.3795 15.5782 15.5782 16.0049 16.0049 16.2356 16.2356 16.6073 16.6073 16.8254 16.8254 17.2345 17.2345 17.5118 17.5118 17.7391 17.7391 18.0370 18.0370 18.3343 18.3343 18.5893 18.5893 18.8286 18.8286 19.0865 19.0865 19.3660 19.3660 19.4852 19.4852 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 0.6302 0.6302 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.2099-0.1869 ( 11151 PWs) bands (ev): -76.1889 -76.1889 -76.1889 -76.1889 -76.1888 -76.1888 -76.1888 -76.1888 -43.0641 -43.0641 -43.0640 -43.0640 -43.0639 -43.0639 -43.0638 -43.0638 -29.6137 -29.6137 -29.6129 -29.6129 -29.6119 -29.6119 -29.6113 -29.6113 -29.5500 -29.5500 -29.5497 -29.5497 -29.5490 -29.5490 -29.5484 -29.5484 -27.0270 -27.0270 -27.0244 -27.0244 -27.0131 -27.0131 -27.0115 -27.0115 -8.1133 -8.1133 -8.1067 -8.1067 -8.0722 -8.0722 -8.0638 -8.0638 -6.7542 -6.7542 -6.7489 -6.7489 -6.6940 -6.6940 -6.6849 -6.6849 -6.6548 -6.6548 -6.6488 -6.6488 -6.5748 -6.5748 -6.5737 -6.5737 0.4208 0.4208 0.4220 0.4220 0.4260 0.4260 0.4274 0.4274 0.4399 0.4399 0.4414 0.4414 0.4446 0.4446 0.4457 0.4457 0.8632 0.8632 0.8648 0.8648 0.8671 0.8671 0.8689 0.8689 0.8811 0.8811 0.8827 0.8827 0.8888 0.8888 0.8902 0.8902 0.9142 0.9142 0.9153 0.9153 0.9185 0.9185 0.9207 0.9207 7.5732 7.5732 7.7896 7.7896 8.3697 8.3697 8.4004 8.4004 10.2572 10.2572 10.3036 10.3036 10.7576 10.7576 10.9983 10.9983 11.7225 11.7225 11.8169 11.8169 11.8816 11.8816 11.9909 11.9909 12.1854 12.1854 12.2824 12.2824 12.3981 12.3981 12.4426 12.4426 12.6418 12.6418 12.7618 12.7618 12.8470 12.8470 12.9541 12.9541 13.1493 13.1493 13.2556 13.2556 13.3457 13.3457 13.4397 13.4397 13.5629 13.5629 13.7014 13.7014 13.8258 13.8258 13.9259 13.9259 14.4722 14.4722 14.5950 14.5950 15.0523 15.0523 15.1841 15.1841 15.7326 15.7326 15.8203 15.8203 16.1742 16.1742 16.3412 16.3412 17.2393 17.2393 17.3388 17.3388 17.5101 17.5101 17.7515 17.7515 18.5690 18.5690 18.6149 18.6149 18.9413 18.9413 19.1997 19.1997 19.2686 19.2686 19.6503 19.6503 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 0.9999 0.9999 0.3189 0.3189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.1738 ev ! total energy = -1919.81882637 Ry Harris-Foulkes estimate = -1919.81882638 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -729.10979102 Ry hartree contribution = 478.83487087 Ry xc contribution = -399.39252237 Ry ewald contribution = -1270.15061928 Ry smearing contrib. (-TS) = -0.00076459 Ry convergence has been achieved in 12 iterations Writing output data file YGaIr.save init_run : 5.19s CPU 5.33s WALL ( 1 calls) electrons : 193.04s CPU 194.92s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 4.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 170.15s CPU 171.69s WALL ( 13 calls) sum_band : 20.59s CPU 20.87s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 2.24s CPU 2.27s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.22s WALL ( 405 calls) cegterg : 166.00s CPU 167.45s WALL ( 195 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.06s WALL ( 195 calls) addusdens : 1.14s CPU 1.13s WALL ( 13 calls) Called by *egterg: h_psi : 81.42s CPU 82.76s WALL ( 784 calls) s_psi : 13.21s CPU 13.22s WALL ( 784 calls) g_psi : 0.14s CPU 0.12s WALL ( 574 calls) cdiaghg : 56.38s CPU 56.52s WALL ( 754 calls) cegterg:over : 7.60s CPU 7.63s WALL ( 574 calls) cegterg:upda : 4.51s CPU 4.61s WALL ( 574 calls) cegterg:last : 2.15s CPU 2.13s WALL ( 195 calls) cdiaghg:chol : 2.11s CPU 2.15s WALL ( 754 calls) cdiaghg:inve : 1.76s CPU 1.81s WALL ( 754 calls) cdiaghg:para : 4.10s CPU 4.07s WALL ( 1508 calls) Called by h_psi: h_psi:vloc : 61.58s CPU 62.83s WALL ( 784 calls) h_psi:vnl : 19.68s CPU 19.76s WALL ( 784 calls) add_vuspsi : 10.48s CPU 10.48s WALL ( 784 calls) General routines calbec : 12.80s CPU 12.86s WALL ( 979 calls) fft : 0.25s CPU 0.28s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 70.85s CPU 72.11s WALL ( 463484 calls) interpolate : 0.13s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 51.49s CPU 52.60s WALL ( 463985 calls) PWSCF : 3m29.30s CPU 3m33.77s WALL This run was terminated on: 22: 1:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=