Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:10:15 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 Ni.rel-pbe-n-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 30 20 5 1416 793 113 Max 31 21 6 1423 807 122 Sum 2171 1485 415 102125 57615 8461 bravais-lattice index = 14 lattice parameter (alat) = 8.1202 a.u. unit-cell volume = 1460.1021 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 258.0000 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)= 8.120153 celldm(2)= 1.603677 celldm(3)= 1.700489 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 1.603677 0.000000 ) a(3) = ( 0.000000 0.000000 1.700489 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.623567 -0.000000 ) b(3) = ( 0.000000 0.000000 0.588066 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8018385 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8502444 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8018385 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8502444 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 16 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 0.1960221), wk = 0.0444444 k( 3) = ( 0.0000000 0.2078557 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2078557 0.1960221), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1960221), wk = 0.0888889 k( 7) = ( 0.2000000 0.2078557 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.2078557 0.1960221), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1960221), wk = 0.0888889 k( 11) = ( 0.4000000 0.2078557 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.2078557 0.1960221), wk = 0.0888889 k( 13) = ( -0.2000000 0.2078557 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.2078557 -0.1960221), wk = 0.0888889 k( 15) = ( -0.4000000 0.2078557 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.2078557 -0.1960221), 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 = 0.0888889 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 = 0.0444444 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 = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 102125 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 57615 G-vectors FFT dimensions: ( 36, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 214, 164) NL pseudopotentials 0.67 Mb ( 107, 408) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1418) G-vector shells 0.01 Mb ( 724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 214, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.97188, renormalised to 136.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -1418.32341359 Ry Harris-Foulkes estimate = -1421.33284220 Ry estimated scf accuracy < 3.48425150 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 6.1 total cpu time spent up to now is 48.0 secs total energy = -1408.12267958 Ry Harris-Foulkes estimate = -1438.40922245 Ry estimated scf accuracy < 208.00732325 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.9 total cpu time spent up to now is 67.0 secs total energy = -1420.91081156 Ry Harris-Foulkes estimate = -1421.00915707 Ry estimated scf accuracy < 0.61027139 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 1.1 total cpu time spent up to now is 76.9 secs total energy = -1420.86277874 Ry Harris-Foulkes estimate = -1420.93107369 Ry estimated scf accuracy < 0.42237143 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 1.6 total cpu time spent up to now is 87.5 secs total energy = -1420.85959864 Ry Harris-Foulkes estimate = -1420.88191998 Ry estimated scf accuracy < 0.07051899 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 5.2 total cpu time spent up to now is 107.6 secs total energy = -1420.87622013 Ry Harris-Foulkes estimate = -1420.87824662 Ry estimated scf accuracy < 0.00731460 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-06, avg # of iterations = 2.2 total cpu time spent up to now is 119.3 secs total energy = -1420.87699847 Ry Harris-Foulkes estimate = -1420.87705604 Ry estimated scf accuracy < 0.00010565 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 4.8 total cpu time spent up to now is 143.8 secs total energy = -1420.87706483 Ry Harris-Foulkes estimate = -1420.87715214 Ry estimated scf accuracy < 0.00029901 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 3.3 total cpu time spent up to now is 159.2 secs total energy = -1420.87709504 Ry Harris-Foulkes estimate = -1420.87709596 Ry estimated scf accuracy < 0.00000360 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 3.1 total cpu time spent up to now is 174.5 secs total energy = -1420.87709566 Ry Harris-Foulkes estimate = -1420.87709578 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 3.2 total cpu time spent up to now is 189.2 secs total energy = -1420.87709571 Ry Harris-Foulkes estimate = -1420.87709573 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 201.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7231 PWs) bands (ev): -30.2386 -30.2386 -30.2147 -30.2147 -30.2110 -30.2110 -30.1881 -30.1881 -11.3347 -11.3347 -11.2748 -11.2748 -11.2677 -11.2677 -11.1749 -11.1749 -9.9759 -9.9759 -9.9359 -9.9359 -9.9322 -9.9322 -9.8660 -9.8660 -9.7665 -9.7665 -9.7345 -9.7345 -9.7123 -9.7123 -9.6959 -9.6959 -2.4871 -2.4871 -2.4793 -2.4793 -2.4746 -2.4746 -2.4746 -2.4746 -2.4642 -2.4642 -2.4581 -2.4581 -2.4530 -2.4530 -2.4497 -2.4497 -2.0330 -2.0330 -2.0315 -2.0315 -2.0273 -2.0273 -2.0232 -2.0232 -2.0212 -2.0212 -2.0075 -2.0075 -2.0062 -2.0062 -2.0005 -2.0005 -1.9940 -1.9940 -1.9917 -1.9917 -1.9914 -1.9914 -1.9859 -1.9859 3.2864 3.2864 5.1501 5.1501 5.7550 5.7550 5.8344 5.8344 7.6643 7.6643 8.4240 8.4240 9.2615 9.2615 9.3454 9.3454 9.3704 9.3704 9.5174 9.5174 9.6892 9.6892 9.6971 9.6971 9.7587 9.7587 9.8173 9.8173 9.9790 9.9790 10.0098 10.0098 10.1280 10.1280 10.1535 10.1535 10.2665 10.2665 10.3425 10.3425 10.3431 10.3431 10.4208 10.4208 10.5274 10.5274 10.5362 10.5362 10.5570 10.5570 10.7378 10.7378 10.7567 10.7567 11.3452 11.3452 11.4188 11.4188 11.5268 11.5268 11.6076 11.6076 11.9869 11.9869 12.5146 12.5146 12.6876 12.6876 13.1095 13.1095 13.8409 13.8409 14.0379 14.0379 14.1960 14.1960 14.2964 14.2964 14.3079 14.3079 14.5381 14.5381 14.6793 14.6793 14.9333 14.9333 15.2660 15.2660 15.4634 15.4634 15.7792 15.7792 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 0.5951 0.5951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1960 ( 7193 PWs) bands (ev): -30.2350 -30.2350 -30.2255 -30.2255 -30.2004 -30.2004 -30.1914 -30.1914 -11.3263 -11.3263 -11.3041 -11.3041 -11.2298 -11.2298 -11.1912 -11.1912 -9.9678 -9.9678 -9.9508 -9.9508 -9.9081 -9.9081 -9.8767 -9.8767 -9.7628 -9.7628 -9.7455 -9.7455 -9.7089 -9.7089 -9.7009 -9.7009 -2.4856 -2.4856 -2.4809 -2.4809 -2.4766 -2.4766 -2.4737 -2.4737 -2.4613 -2.4613 -2.4572 -2.4572 -2.4540 -2.4540 -2.4511 -2.4511 -2.0343 -2.0343 -2.0310 -2.0310 -2.0265 -2.0265 -2.0217 -2.0217 -2.0197 -2.0197 -2.0124 -2.0124 -2.0035 -2.0035 -1.9981 -1.9981 -1.9969 -1.9969 -1.9940 -1.9940 -1.9889 -1.9889 -1.9867 -1.9867 3.6235 3.6235 4.4764 4.4764 5.8565 5.8565 5.8780 5.8780 7.8761 7.8761 8.7343 8.7343 9.0826 9.0826 9.3016 9.3016 9.3356 9.3356 9.3911 9.3911 9.6370 9.6370 9.6966 9.6966 9.8517 9.8517 9.8654 9.8654 9.9491 9.9491 9.9995 9.9995 10.1427 10.1427 10.1785 10.1785 10.2517 10.2517 10.2660 10.2660 10.3511 10.3511 10.4002 10.4002 10.5108 10.5108 10.5635 10.5635 10.5959 10.5959 10.8135 10.8135 10.9859 10.9859 11.4162 11.4162 11.4881 11.4881 11.7103 11.7103 11.7253 11.7253 12.1120 12.1120 12.5831 12.5831 12.7402 12.7402 12.8591 12.8591 12.9208 12.9208 12.9614 12.9614 13.5729 13.5729 14.1134 14.1134 14.5474 14.5474 14.6627 14.6627 14.6827 14.6827 14.6986 14.6986 15.6087 15.6087 15.7095 15.7095 15.8801 15.8801 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2079-0.0000 ( 7216 PWs) bands (ev): -30.2317 -30.2317 -30.2179 -30.2179 -30.2080 -30.2080 -30.1947 -30.1947 -11.3154 -11.3154 -11.2826 -11.2826 -11.2462 -11.2462 -11.1969 -11.1969 -9.9443 -9.9443 -9.9353 -9.9353 -9.8727 -9.8727 -9.8638 -9.8638 -9.7847 -9.7847 -9.7595 -9.7595 -9.7522 -9.7522 -9.7263 -9.7263 -2.4857 -2.4857 -2.4808 -2.4808 -2.4756 -2.4756 -2.4727 -2.4727 -2.4620 -2.4620 -2.4569 -2.4569 -2.4554 -2.4554 -2.4513 -2.4513 -2.0313 -2.0313 -2.0296 -2.0296 -2.0285 -2.0285 -2.0239 -2.0239 -2.0202 -2.0202 -2.0132 -2.0132 -2.0019 -2.0019 -1.9987 -1.9987 -1.9953 -1.9953 -1.9943 -1.9943 -1.9894 -1.9894 -1.9864 -1.9864 3.6612 3.6612 4.5788 4.5788 5.7383 5.7383 5.7647 5.7647 7.7887 7.7887 8.4643 8.4643 9.0756 9.0756 9.3786 9.3786 9.4895 9.4895 9.5510 9.5510 9.5641 9.5641 9.6421 9.6421 9.8316 9.8316 9.8360 9.8360 10.0179 10.0179 10.0781 10.0781 10.0946 10.0946 10.1329 10.1329 10.1823 10.1823 10.2425 10.2425 10.4107 10.4107 10.4707 10.4707 10.5302 10.5302 10.5769 10.5769 10.5957 10.5957 10.6119 10.6119 11.1247 11.1247 11.1418 11.1418 11.5464 11.5464 11.8655 11.8655 12.3123 12.3123 12.3772 12.3772 12.5696 12.5696 12.8583 12.8583 13.2315 13.2315 13.4261 13.4261 13.5624 13.5624 13.8128 13.8128 14.0948 14.0948 14.2154 14.2154 14.2555 14.2555 14.7644 14.7644 14.8722 14.8722 14.9974 14.9974 15.2758 15.2758 15.8849 15.8850 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1960 ( 7205 PWs) bands (ev): -30.2292 -30.2292 -30.2230 -30.2230 -30.2031 -30.2031 -30.1971 -30.1971 -11.3080 -11.3080 -11.2922 -11.2922 -11.2320 -11.2320 -11.2081 -11.2081 -9.9368 -9.9368 -9.9311 -9.9311 -9.8722 -9.8722 -9.8653 -9.8653 -9.7852 -9.7852 -9.7770 -9.7770 -9.7415 -9.7415 -9.7321 -9.7321 -2.4845 -2.4845 -2.4821 -2.4821 -2.4758 -2.4758 -2.4741 -2.4741 -2.4604 -2.4604 -2.4578 -2.4578 -2.4539 -2.4539 -2.4518 -2.4518 -2.0316 -2.0316 -2.0299 -2.0299 -2.0274 -2.0274 -2.0248 -2.0248 -2.0191 -2.0191 -2.0156 -2.0156 -2.0000 -2.0000 -1.9973 -1.9973 -1.9965 -1.9965 -1.9943 -1.9943 -1.9891 -1.9891 -1.9877 -1.9877 3.9533 3.9533 4.5207 4.5207 5.3462 5.3462 5.5898 5.5898 8.2603 8.2603 8.6213 8.6213 8.8493 8.8493 9.2050 9.2050 9.4972 9.4972 9.6592 9.6592 9.7088 9.7088 9.7272 9.7272 9.8055 9.8055 9.8392 9.8392 9.8968 9.8968 9.9844 9.9844 10.1508 10.1508 10.2096 10.2096 10.2622 10.2622 10.2822 10.2822 10.4204 10.4204 10.4765 10.4765 10.4868 10.4868 10.5493 10.5493 10.6427 10.6427 10.8594 10.8594 11.1209 11.1209 11.4218 11.4218 11.5159 11.5159 11.7323 11.7323 11.9975 11.9975 12.3109 12.3109 12.4774 12.4774 12.7271 12.7271 12.9013 12.9013 12.9798 12.9798 13.0374 13.0374 13.4042 13.4042 14.0272 14.0272 14.2491 14.2491 14.3474 14.3474 14.4548 14.4548 15.3284 15.3284 15.6124 15.6124 15.6740 15.6740 15.7826 15.7826 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 0.4030 0.4030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7171 PWs) bands (ev): -30.2355 -30.2355 -30.2161 -30.2161 -30.2081 -30.2081 -30.1895 -30.1895 -11.3323 -11.3323 -11.2836 -11.2836 -11.2649 -11.2649 -11.1902 -11.1902 -9.9740 -9.9740 -9.9637 -9.9637 -9.9000 -9.9000 -9.8730 -9.8730 -9.7871 -9.7871 -9.7699 -9.7699 -9.7051 -9.7051 -9.6949 -9.6949 -2.4841 -2.4841 -2.4785 -2.4785 -2.4771 -2.4771 -2.4737 -2.4737 -2.4614 -2.4614 -2.4582 -2.4582 -2.4529 -2.4529 -2.4518 -2.4518 -2.0328 -2.0328 -2.0291 -2.0291 -2.0274 -2.0274 -2.0228 -2.0228 -2.0180 -2.0180 -2.0083 -2.0083 -2.0028 -2.0028 -1.9993 -1.9993 -1.9973 -1.9973 -1.9929 -1.9929 -1.9901 -1.9901 -1.9885 -1.9885 3.6480 3.6480 5.3167 5.3167 5.8499 5.8499 5.8932 5.8932 8.0078 8.0078 8.4618 8.4618 9.0499 9.0499 9.1556 9.1556 9.2662 9.2662 9.4707 9.4707 9.5982 9.5982 9.6310 9.6310 9.6564 9.6564 9.8671 9.8671 9.9751 9.9751 10.1422 10.1422 10.1617 10.1617 10.2243 10.2243 10.2872 10.2872 10.3187 10.3187 10.3973 10.3973 10.4152 10.4152 10.5025 10.5025 10.5650 10.5650 10.6098 10.6098 10.6634 10.6634 10.7998 10.7998 10.9865 10.9865 11.0772 11.0772 11.3732 11.3732 11.6404 11.6404 11.6924 11.6924 12.0633 12.0633 12.6213 12.6213 13.0951 13.0951 13.2013 13.2013 13.2294 13.2294 13.8146 13.8146 13.9921 13.9921 14.2905 14.2905 14.4682 14.4682 15.0378 15.0378 15.1670 15.1670 15.6163 15.6163 15.7039 15.7039 15.8996 15.8997 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1960 ( 7209 PWs) bands (ev): -30.2324 -30.2324 -30.2241 -30.2241 -30.2004 -30.2004 -30.1925 -30.1925 -11.3250 -11.3250 -11.3053 -11.3053 -11.2368 -11.2368 -11.2041 -11.2041 -9.9701 -9.9701 -9.9598 -9.9598 -9.8996 -9.8996 -9.8818 -9.8818 -9.7832 -9.7832 -9.7714 -9.7714 -9.7053 -9.7053 -9.6973 -9.6973 -2.4835 -2.4835 -2.4792 -2.4792 -2.4767 -2.4767 -2.4742 -2.4742 -2.4601 -2.4601 -2.4572 -2.4572 -2.4542 -2.4542 -2.4526 -2.4526 -2.0325 -2.0325 -2.0302 -2.0302 -2.0262 -2.0262 -2.0222 -2.0222 -2.0164 -2.0164 -2.0113 -2.0113 -2.0031 -2.0031 -1.9988 -1.9988 -1.9966 -1.9966 -1.9936 -1.9936 -1.9908 -1.9908 -1.9882 -1.9882 3.9607 3.9607 4.7418 4.7418 5.8715 5.8715 5.9236 5.9236 8.2129 8.2129 8.8438 8.8438 8.8740 8.8740 9.0853 9.0853 9.1470 9.1470 9.4264 9.4264 9.5514 9.5514 9.5711 9.5711 9.8528 9.8528 9.9846 9.9846 10.0046 10.0046 10.0557 10.0557 10.1191 10.1191 10.1740 10.1740 10.2797 10.2797 10.3085 10.3085 10.3778 10.3778 10.4216 10.4216 10.4450 10.4450 10.5481 10.5481 10.6947 10.6947 10.8730 10.8730 10.9381 10.9381 11.0206 11.0206 11.0942 11.0942 11.2908 11.2908 11.6649 11.6649 11.9431 11.9431 12.0155 12.0155 12.4524 12.4524 12.7705 12.7705 12.8305 12.8305 12.9629 12.9629 13.2949 13.2949 14.1802 14.1802 14.6433 14.6433 14.7360 14.7360 14.7743 14.7743 15.1913 15.1913 15.3229 15.3229 15.7780 15.7780 16.0675 16.0675 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 0.9736 0.9736 0.1526 0.1526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0000 ( 7214 PWs) bands (ev): -30.2287 -30.2287 -30.2150 -30.2150 -30.2095 -30.2095 -30.1962 -30.1962 -11.3129 -11.3129 -11.2799 -11.2799 -11.2566 -11.2566 -11.2107 -11.2107 -9.9462 -9.9462 -9.9341 -9.9341 -9.8806 -9.8806 -9.8598 -9.8598 -9.8068 -9.8068 -9.7726 -9.7726 -9.7551 -9.7551 -9.7320 -9.7320 -2.4833 -2.4833 -2.4804 -2.4804 -2.4757 -2.4757 -2.4728 -2.4728 -2.4605 -2.4605 -2.4578 -2.4578 -2.4556 -2.4556 -2.4516 -2.4516 -2.0313 -2.0313 -2.0290 -2.0290 -2.0266 -2.0266 -2.0227 -2.0227 -2.0175 -2.0175 -2.0126 -2.0126 -2.0014 -2.0014 -1.9984 -1.9984 -1.9970 -1.9970 -1.9938 -1.9938 -1.9904 -1.9904 -1.9892 -1.9892 3.9910 3.9910 4.8072 4.8072 5.8380 5.8380 5.8854 5.8854 8.0373 8.0373 8.3971 8.3971 8.8359 8.8359 9.3221 9.3221 9.4188 9.4188 9.5494 9.5494 9.6464 9.6464 9.6605 9.6605 9.7799 9.7799 9.8027 9.8027 9.8954 9.8954 10.0918 10.0918 10.1468 10.1468 10.1930 10.1930 10.2490 10.2490 10.3204 10.3204 10.3475 10.3475 10.4098 10.4098 10.5075 10.5075 10.5406 10.5406 10.6204 10.6204 10.6960 10.6960 10.9678 10.9678 11.0208 11.0208 11.2920 11.2920 11.5623 11.5623 11.6866 11.6866 12.1753 12.1753 12.3148 12.3148 12.4155 12.4155 12.9626 12.9626 13.0482 13.0482 13.2517 13.2517 13.4634 13.4634 13.7806 13.7806 13.8059 13.8059 14.6008 14.6008 14.9521 14.9521 15.1957 15.1957 15.6254 15.6254 15.8087 15.8087 15.8923 15.8923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1960 ( 7199 PWs) bands (ev): -30.2264 -30.2264 -30.2206 -30.2206 -30.2041 -30.2041 -30.1984 -30.1984 -11.3064 -11.3064 -11.2914 -11.2914 -11.2419 -11.2419 -11.2204 -11.2204 -9.9418 -9.9418 -9.9330 -9.9330 -9.8769 -9.8769 -9.8651 -9.8651 -9.8019 -9.8019 -9.7886 -9.7886 -9.7452 -9.7452 -9.7353 -9.7353 -2.4826 -2.4826 -2.4807 -2.4807 -2.4758 -2.4758 -2.4742 -2.4742 -2.4597 -2.4597 -2.4580 -2.4580 -2.4544 -2.4544 -2.4522 -2.4522 -2.0307 -2.0307 -2.0293 -2.0293 -2.0263 -2.0263 -2.0238 -2.0238 -2.0165 -2.0165 -2.0140 -2.0140 -2.0008 -2.0008 -1.9983 -1.9983 -1.9960 -1.9960 -1.9943 -1.9943 -1.9904 -1.9904 -1.9893 -1.9893 4.2554 4.2554 4.7511 4.7511 5.5401 5.5401 5.7214 5.7214 8.3194 8.3194 8.4317 8.4317 8.8097 8.8097 9.0836 9.0836 9.4882 9.4882 9.6306 9.6306 9.6699 9.6699 9.7305 9.7305 9.7575 9.7575 9.8804 9.8804 9.9273 9.9273 10.0677 10.0677 10.1697 10.1697 10.1965 10.1965 10.2837 10.2837 10.3469 10.3469 10.3934 10.3934 10.4406 10.4406 10.4796 10.4796 10.5602 10.5602 10.6057 10.6057 10.6927 10.6927 10.8246 10.8246 11.1241 11.1241 11.3886 11.3886 11.4523 11.4523 11.7076 11.7076 11.8813 11.8813 12.3181 12.3181 12.4710 12.4710 12.8468 12.8468 13.0741 13.0741 13.1618 13.1618 13.4515 13.4515 13.7170 13.7170 14.0881 14.0881 14.2210 14.2210 14.7704 14.7704 15.2701 15.2701 15.5834 15.5834 15.6574 15.6574 15.9014 15.9014 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7189 PWs) bands (ev): -30.2283 -30.2283 -30.2208 -30.2208 -30.2013 -30.2013 -30.1941 -30.1941 -11.3229 -11.3229 -11.3041 -11.3041 -11.2521 -11.2521 -11.2239 -11.2239 -9.9805 -9.9805 -9.9734 -9.9734 -9.8724 -9.8724 -9.8622 -9.8622 -9.8325 -9.8325 -9.8236 -9.8236 -9.7017 -9.7017 -9.6974 -9.6974 -2.4805 -2.4805 -2.4798 -2.4798 -2.4763 -2.4763 -2.4735 -2.4735 -2.4591 -2.4591 -2.4582 -2.4582 -2.4540 -2.4540 -2.4524 -2.4524 -2.0320 -2.0320 -2.0298 -2.0298 -2.0251 -2.0251 -2.0213 -2.0213 -2.0115 -2.0115 -2.0083 -2.0083 -2.0054 -2.0054 -2.0034 -2.0034 -1.9941 -1.9941 -1.9927 -1.9927 -1.9907 -1.9907 -1.9892 -1.9892 4.6207 4.6207 5.6630 5.6630 5.7128 5.7128 5.8490 5.8490 8.1714 8.1714 8.4750 8.4750 8.4955 8.4955 8.9579 8.9579 9.0538 9.0538 9.4649 9.4649 9.5107 9.5107 9.8209 9.8209 9.8877 9.8877 9.9401 9.9401 9.9770 9.9770 10.1077 10.1077 10.2427 10.2427 10.2730 10.2730 10.2970 10.2970 10.3676 10.3676 10.3987 10.3987 10.4498 10.4498 10.4954 10.4954 10.5157 10.5157 10.5835 10.5835 10.6118 10.6118 10.7532 10.7532 10.8081 10.8081 10.8799 10.8799 11.2474 11.2474 11.3022 11.3022 11.7274 11.7274 11.8594 11.8594 11.9188 11.9188 12.2980 12.2980 12.3390 12.3390 13.5127 13.5127 13.7747 13.7747 13.9509 13.9509 14.1896 14.1896 14.7375 14.7375 14.9356 14.9356 15.0356 15.0356 15.2218 15.2218 15.4420 15.4420 15.5799 15.5799 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 0.9999 0.9999 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1960 ( 7184 PWs) bands (ev): -30.2267 -30.2267 -30.2231 -30.2231 -30.1991 -30.1991 -30.1956 -30.1956 -11.3192 -11.3192 -11.3100 -11.3100 -11.2446 -11.2446 -11.2307 -11.2307 -9.9750 -9.9750 -9.9696 -9.9696 -9.8907 -9.8907 -9.8847 -9.8847 -9.8147 -9.8147 -9.8078 -9.8078 -9.7014 -9.7014 -9.6975 -9.6975 -2.4806 -2.4806 -2.4782 -2.4782 -2.4762 -2.4762 -2.4744 -2.4744 -2.4594 -2.4594 -2.4580 -2.4580 -2.4539 -2.4539 -2.4527 -2.4527 -2.0302 -2.0302 -2.0283 -2.0283 -2.0256 -2.0256 -2.0235 -2.0235 -2.0120 -2.0120 -2.0098 -2.0098 -2.0049 -2.0049 -2.0028 -2.0028 -1.9936 -1.9936 -1.9931 -1.9931 -1.9902 -1.9902 -1.9890 -1.9890 4.8519 4.8519 5.3730 5.3730 5.7552 5.7552 5.8155 5.8155 7.7510 7.7510 7.9874 7.9874 8.9713 8.9713 9.1493 9.1493 9.2413 9.2413 9.3739 9.3739 9.7773 9.7773 9.8342 9.8342 9.9407 9.9407 9.9956 9.9956 10.0450 10.0450 10.1438 10.1438 10.2014 10.2014 10.2626 10.2626 10.3233 10.3233 10.3505 10.3505 10.4006 10.4006 10.4203 10.4203 10.4798 10.4798 10.5278 10.5278 10.5891 10.5891 10.6578 10.6578 10.7421 10.7421 10.8643 10.8643 11.0481 11.0481 11.4438 11.4438 11.5277 11.5277 11.5619 11.5619 11.7979 11.7979 11.9973 11.9973 12.0652 12.0652 12.2055 12.2055 12.9817 12.9817 13.1381 13.1381 14.0478 14.0478 14.2427 14.2427 14.7345 14.7345 15.0971 15.0971 15.2376 15.2376 15.4259 15.4259 15.6886 15.6886 15.7870 15.7870 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 0.4072 0.4072 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0000 ( 7189 PWs) bands (ev): -30.2215 -30.2215 -30.2142 -30.2142 -30.2080 -30.2080 -30.2008 -30.2008 -11.3025 -11.3025 -11.2815 -11.2815 -11.2669 -11.2669 -11.2412 -11.2412 -9.9475 -9.9475 -9.9325 -9.9325 -9.8902 -9.8902 -9.8568 -9.8568 -9.8339 -9.8339 -9.8073 -9.8073 -9.7511 -9.7511 -9.7434 -9.7434 -2.4795 -2.4795 -2.4781 -2.4781 -2.4764 -2.4764 -2.4738 -2.4738 -2.4588 -2.4588 -2.4576 -2.4576 -2.4560 -2.4560 -2.4533 -2.4533 -2.0296 -2.0296 -2.0275 -2.0275 -2.0248 -2.0248 -2.0226 -2.0226 -2.0116 -2.0116 -2.0096 -2.0096 -2.0048 -2.0048 -2.0032 -2.0032 -1.9948 -1.9948 -1.9935 -1.9935 -1.9919 -1.9919 -1.9900 -1.9900 4.8598 4.8598 5.3664 5.3664 5.7663 5.7663 5.8483 5.8483 8.2002 8.2002 8.2310 8.2310 8.4669 8.4669 8.7739 8.7739 9.4494 9.4494 9.6468 9.6468 9.6881 9.6881 9.8107 9.8107 9.8358 9.8358 9.9342 9.9342 9.9481 9.9481 10.0169 10.0169 10.1801 10.1801 10.2505 10.2505 10.3093 10.3093 10.3569 10.3569 10.3925 10.3925 10.4439 10.4439 10.4937 10.4937 10.5167 10.5167 10.5657 10.5657 10.5868 10.5868 10.6894 10.6894 10.7980 10.7980 10.9112 10.9112 11.3347 11.3347 11.4558 11.4558 11.5619 11.5619 12.1282 12.1282 12.2538 12.2538 12.3740 12.3740 12.4942 12.4942 13.1573 13.1573 13.2018 13.2018 13.2753 13.2753 13.6591 13.6591 15.0205 15.0205 15.1698 15.1698 15.4998 15.4998 15.7854 15.7854 15.9164 15.9164 16.0610 16.0610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1960 ( 7179 PWs) bands (ev): -30.2202 -30.2202 -30.2169 -30.2169 -30.2053 -30.2053 -30.2021 -30.2021 -11.2991 -11.2991 -11.2898 -11.2898 -11.2581 -11.2581 -11.2464 -11.2464 -9.9459 -9.9459 -9.9386 -9.9386 -9.8837 -9.8837 -9.8716 -9.8716 -9.8209 -9.8209 -9.8112 -9.8112 -9.7466 -9.7466 -9.7421 -9.7421 -2.4792 -2.4792 -2.4778 -2.4778 -2.4760 -2.4760 -2.4747 -2.4747 -2.4586 -2.4586 -2.4577 -2.4577 -2.4554 -2.4554 -2.4538 -2.4538 -2.0287 -2.0287 -2.0270 -2.0270 -2.0255 -2.0255 -2.0240 -2.0240 -2.0116 -2.0116 -2.0104 -2.0104 -2.0047 -2.0047 -2.0035 -2.0035 -1.9941 -1.9941 -1.9930 -1.9930 -1.9909 -1.9909 -1.9899 -1.9899 5.0379 5.0379 5.3274 5.3274 5.7547 5.7547 5.7637 5.7637 7.8374 7.8374 7.9484 7.9484 8.4640 8.4640 8.6524 8.6524 9.6263 9.6263 9.7440 9.7440 9.8098 9.8098 9.8378 9.8378 9.9701 9.9701 9.9906 9.9906 10.0700 10.0700 10.1007 10.1007 10.2033 10.2033 10.2525 10.2525 10.3026 10.3026 10.3382 10.3382 10.3927 10.3927 10.4462 10.4462 10.4600 10.4600 10.4934 10.4934 10.5392 10.5392 10.6053 10.6053 10.6680 10.6680 10.7529 10.7529 11.1622 11.1622 11.3630 11.3630 11.5932 11.5932 11.7508 11.7508 11.9706 11.9706 12.1606 12.1606 12.4915 12.4915 12.6668 12.6668 13.0926 13.0926 13.1582 13.1582 13.3915 13.3915 13.6400 13.6400 14.9911 14.9911 15.1474 15.1474 15.4755 15.4755 15.6427 15.6427 15.7979 15.7979 15.8764 15.8764 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 0.8302 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0000 ( 7214 PWs) bands (ev): -30.2287 -30.2287 -30.2150 -30.2150 -30.2095 -30.2095 -30.1962 -30.1962 -11.3129 -11.3129 -11.2799 -11.2799 -11.2566 -11.2566 -11.2107 -11.2107 -9.9462 -9.9462 -9.9341 -9.9341 -9.8806 -9.8806 -9.8598 -9.8598 -9.8068 -9.8068 -9.7726 -9.7726 -9.7551 -9.7551 -9.7320 -9.7320 -2.4833 -2.4833 -2.4804 -2.4804 -2.4757 -2.4757 -2.4728 -2.4728 -2.4605 -2.4605 -2.4578 -2.4578 -2.4556 -2.4556 -2.4516 -2.4516 -2.0313 -2.0313 -2.0290 -2.0290 -2.0266 -2.0266 -2.0227 -2.0227 -2.0175 -2.0175 -2.0126 -2.0126 -2.0014 -2.0014 -1.9984 -1.9984 -1.9970 -1.9970 -1.9938 -1.9938 -1.9904 -1.9904 -1.9892 -1.9892 3.9910 3.9910 4.8072 4.8072 5.8380 5.8380 5.8854 5.8854 8.0373 8.0373 8.3971 8.3971 8.8359 8.8359 9.3221 9.3221 9.4188 9.4188 9.5494 9.5494 9.6464 9.6464 9.6605 9.6605 9.7799 9.7799 9.8027 9.8027 9.8954 9.8954 10.0918 10.0918 10.1468 10.1468 10.1930 10.1930 10.2490 10.2490 10.3204 10.3204 10.3475 10.3475 10.4098 10.4098 10.5075 10.5075 10.5406 10.5406 10.6204 10.6204 10.6960 10.6960 10.9678 10.9678 11.0208 11.0208 11.2920 11.2920 11.5623 11.5623 11.6866 11.6866 12.1753 12.1753 12.3148 12.3148 12.4155 12.4155 12.9626 12.9626 13.0482 13.0482 13.2517 13.2517 13.4634 13.4634 13.7806 13.7806 13.8059 13.8059 14.6008 14.6008 14.9521 14.9521 15.1957 15.1957 15.6254 15.6254 15.8087 15.8087 15.8923 15.8923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.1960 ( 7199 PWs) bands (ev): -30.2264 -30.2264 -30.2206 -30.2206 -30.2041 -30.2041 -30.1984 -30.1984 -11.3064 -11.3064 -11.2914 -11.2914 -11.2419 -11.2419 -11.2204 -11.2204 -9.9418 -9.9418 -9.9330 -9.9330 -9.8769 -9.8769 -9.8651 -9.8651 -9.8019 -9.8019 -9.7886 -9.7886 -9.7452 -9.7452 -9.7353 -9.7353 -2.4826 -2.4826 -2.4807 -2.4807 -2.4758 -2.4758 -2.4742 -2.4742 -2.4597 -2.4597 -2.4580 -2.4580 -2.4544 -2.4544 -2.4522 -2.4522 -2.0307 -2.0307 -2.0293 -2.0293 -2.0263 -2.0263 -2.0238 -2.0238 -2.0165 -2.0165 -2.0140 -2.0140 -2.0008 -2.0008 -1.9983 -1.9983 -1.9960 -1.9960 -1.9943 -1.9943 -1.9904 -1.9904 -1.9893 -1.9893 4.2554 4.2554 4.7511 4.7511 5.5401 5.5401 5.7214 5.7214 8.3194 8.3194 8.4317 8.4317 8.8097 8.8097 9.0836 9.0836 9.4882 9.4882 9.6306 9.6306 9.6699 9.6699 9.7305 9.7305 9.7575 9.7575 9.8804 9.8804 9.9273 9.9273 10.0677 10.0677 10.1697 10.1697 10.1965 10.1965 10.2837 10.2837 10.3469 10.3469 10.3934 10.3934 10.4406 10.4406 10.4796 10.4796 10.5602 10.5602 10.6057 10.6057 10.6927 10.6927 10.8246 10.8246 11.1241 11.1241 11.3886 11.3886 11.4523 11.4523 11.7076 11.7076 11.8813 11.8813 12.3181 12.3181 12.4710 12.4710 12.8468 12.8468 13.0741 13.0741 13.1618 13.1618 13.4515 13.4515 13.7170 13.7170 14.0881 14.0881 14.2210 14.2210 14.7704 14.7704 15.2701 15.2701 15.5834 15.5834 15.6574 15.6574 15.9014 15.9014 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.0000 ( 7189 PWs) bands (ev): -30.2215 -30.2215 -30.2142 -30.2142 -30.2080 -30.2080 -30.2008 -30.2008 -11.3025 -11.3025 -11.2815 -11.2815 -11.2669 -11.2669 -11.2412 -11.2412 -9.9475 -9.9475 -9.9325 -9.9325 -9.8902 -9.8902 -9.8568 -9.8568 -9.8339 -9.8339 -9.8073 -9.8073 -9.7511 -9.7511 -9.7434 -9.7434 -2.4795 -2.4795 -2.4781 -2.4781 -2.4764 -2.4764 -2.4738 -2.4738 -2.4588 -2.4588 -2.4576 -2.4576 -2.4560 -2.4560 -2.4533 -2.4533 -2.0296 -2.0296 -2.0275 -2.0275 -2.0248 -2.0248 -2.0226 -2.0226 -2.0116 -2.0116 -2.0096 -2.0096 -2.0048 -2.0048 -2.0032 -2.0032 -1.9948 -1.9948 -1.9935 -1.9935 -1.9919 -1.9919 -1.9900 -1.9900 4.8598 4.8598 5.3664 5.3664 5.7663 5.7663 5.8483 5.8483 8.2002 8.2002 8.2310 8.2310 8.4669 8.4669 8.7739 8.7739 9.4494 9.4494 9.6468 9.6468 9.6881 9.6881 9.8107 9.8107 9.8358 9.8358 9.9342 9.9342 9.9481 9.9481 10.0169 10.0169 10.1801 10.1801 10.2505 10.2505 10.3093 10.3093 10.3569 10.3569 10.3925 10.3925 10.4439 10.4439 10.4937 10.4937 10.5167 10.5167 10.5657 10.5657 10.5868 10.5868 10.6894 10.6894 10.7980 10.7980 10.9112 10.9112 11.3347 11.3347 11.4558 11.4558 11.5619 11.5619 12.1282 12.1282 12.2538 12.2538 12.3740 12.3740 12.4942 12.4942 13.1573 13.1573 13.2018 13.2018 13.2753 13.2753 13.6591 13.6591 15.0205 15.0205 15.1698 15.1698 15.4998 15.4998 15.7854 15.7854 15.9164 15.9164 16.0610 16.0610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.1960 ( 7179 PWs) bands (ev): -30.2202 -30.2202 -30.2169 -30.2169 -30.2053 -30.2053 -30.2021 -30.2021 -11.2991 -11.2991 -11.2898 -11.2898 -11.2581 -11.2581 -11.2464 -11.2464 -9.9459 -9.9459 -9.9386 -9.9386 -9.8837 -9.8837 -9.8716 -9.8716 -9.8209 -9.8209 -9.8112 -9.8112 -9.7466 -9.7466 -9.7421 -9.7421 -2.4792 -2.4792 -2.4778 -2.4778 -2.4760 -2.4760 -2.4747 -2.4747 -2.4586 -2.4586 -2.4577 -2.4577 -2.4554 -2.4554 -2.4538 -2.4538 -2.0287 -2.0287 -2.0270 -2.0270 -2.0255 -2.0255 -2.0240 -2.0240 -2.0116 -2.0116 -2.0104 -2.0104 -2.0047 -2.0047 -2.0035 -2.0035 -1.9941 -1.9941 -1.9930 -1.9930 -1.9909 -1.9909 -1.9899 -1.9899 5.0379 5.0379 5.3274 5.3274 5.7547 5.7547 5.7637 5.7637 7.8374 7.8374 7.9484 7.9484 8.4640 8.4640 8.6524 8.6524 9.6263 9.6263 9.7440 9.7440 9.8098 9.8098 9.8378 9.8378 9.9701 9.9701 9.9906 9.9906 10.0700 10.0700 10.1007 10.1007 10.2033 10.2033 10.2525 10.2525 10.3026 10.3026 10.3382 10.3382 10.3927 10.3927 10.4462 10.4462 10.4600 10.4600 10.4934 10.4934 10.5392 10.5392 10.6053 10.6053 10.6680 10.6680 10.7529 10.7529 11.1622 11.1622 11.3630 11.3630 11.5932 11.5932 11.7508 11.7508 11.9706 11.9706 12.1606 12.1606 12.4915 12.4915 12.6668 12.6668 13.0926 13.0926 13.1582 13.1582 13.3915 13.3915 13.6400 13.6400 14.9911 14.9911 15.1474 15.1474 15.4755 15.4755 15.6427 15.6427 15.7979 15.7979 15.8764 15.8764 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 0.8302 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9922 ev ! total energy = -1420.87709571 Ry Harris-Foulkes estimate = -1420.87709572 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -513.64567075 Ry hartree contribution = 394.65228164 Ry xc contribution = -413.05883992 Ry ewald contribution = -888.82432495 Ry smearing contrib. (-TS) = -0.00054174 Ry convergence has been achieved in 12 iterations Writing output data file YGaNi.save init_run : 5.96s CPU 6.08s WALL ( 1 calls) electrons : 189.80s CPU 191.29s WALL ( 1 calls) Called by init_run: wfcinit : 5.51s CPU 5.58s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 167.93s CPU 169.18s WALL ( 12 calls) sum_band : 19.85s CPU 20.05s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 2.00s CPU 2.01s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 400 calls) cegterg : 165.27s CPU 166.47s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.91s WALL ( 192 calls) addusdens : 0.73s CPU 0.73s WALL ( 12 calls) Called by *egterg: h_psi : 85.40s CPU 86.42s WALL ( 824 calls) s_psi : 10.52s CPU 10.51s WALL ( 824 calls) g_psi : 0.06s CPU 0.07s WALL ( 616 calls) cdiaghg : 60.64s CPU 60.82s WALL ( 808 calls) cegterg:over : 6.34s CPU 6.27s WALL ( 616 calls) cegterg:upda : 3.11s CPU 3.09s WALL ( 616 calls) cegterg:last : 1.33s CPU 1.32s WALL ( 192 calls) cdiaghg:chol : 2.29s CPU 2.33s WALL ( 808 calls) cdiaghg:inve : 1.90s CPU 1.93s WALL ( 808 calls) cdiaghg:para : 4.76s CPU 4.91s WALL ( 1616 calls) Called by h_psi: h_psi:vloc : 69.41s CPU 70.52s WALL ( 824 calls) h_psi:vnl : 15.93s CPU 15.81s WALL ( 824 calls) add_vuspsi : 8.11s CPU 8.10s WALL ( 824 calls) General routines calbec : 10.56s CPU 10.47s WALL ( 1016 calls) fft : 0.17s CPU 0.20s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 80.92s CPU 82.14s WALL ( 404688 calls) interpolate : 0.07s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 66.70s CPU 67.76s WALL ( 405175 calls) PWSCF : 3m26.40s CPU 3m31.24s WALL This run was terminated on: 22:13:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=