Program PWSCF v.5.1.1 starts on 16Nov2015 at 10:10: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 59 17 1785 1087 170 Max 82 60 19 1788 1098 171 Sum 3901 2839 823 85701 52449 8205 bravais-lattice index = 14 lattice parameter (alat) = 14.6019 a.u. unit-cell volume = 1167.1995 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.601913 celldm(2)= 1.000000 celldm(3)= 0.432898 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.432898 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.310015 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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: /home/autes/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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2887519), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5775037), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8662556), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.1550075), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2887519), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5775037), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8662556), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.1550075), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2887519), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5775037), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8662556), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.1550075), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2887519), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5775037), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8662556), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.1550075), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 85701 G-vectors FFT dimensions: ( 75, 75, 36) Smooth grid: 52449 G-vectors FFT dimensions: ( 72, 72, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 276, 130) NL pseudopotentials 0.64 Mb ( 138, 306) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1787) G-vector shells 0.01 Mb ( 876) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 276, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 1.21 Mb ( 306, 2, 130) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 107.98345, renormalised to 108.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 79.2 secs per-process dynamical memory: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 111.0 secs total energy = -1193.41869437 Ry Harris-Foulkes estimate = -1194.00832565 Ry estimated scf accuracy < 1.25903347 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.9 total cpu time spent up to now is 148.7 secs total energy = -1191.96765524 Ry Harris-Foulkes estimate = -1194.97275655 Ry estimated scf accuracy < 35.53153103 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.0 total cpu time spent up to now is 183.9 secs total energy = -1193.81073590 Ry Harris-Foulkes estimate = -1193.89273655 Ry estimated scf accuracy < 0.47718939 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 1.1 total cpu time spent up to now is 204.4 secs total energy = -1193.81976552 Ry Harris-Foulkes estimate = -1193.83462827 Ry estimated scf accuracy < 0.07702044 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 3.2 total cpu time spent up to now is 232.7 secs total energy = -1193.82844737 Ry Harris-Foulkes estimate = -1193.83014889 Ry estimated scf accuracy < 0.00449256 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 6.9 total cpu time spent up to now is 276.9 secs total energy = -1193.82898449 Ry Harris-Foulkes estimate = -1193.82946786 Ry estimated scf accuracy < 0.00282447 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 1.9 total cpu time spent up to now is 299.4 secs total energy = -1193.82921147 Ry Harris-Foulkes estimate = -1193.82921356 Ry estimated scf accuracy < 0.00015257 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.6 total cpu time spent up to now is 330.9 secs total energy = -1193.82920207 Ry Harris-Foulkes estimate = -1193.82924035 Ry estimated scf accuracy < 0.00021260 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.1 total cpu time spent up to now is 354.7 secs total energy = -1193.82922121 Ry Harris-Foulkes estimate = -1193.82922210 Ry estimated scf accuracy < 0.00000669 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 3.4 total cpu time spent up to now is 386.5 secs total energy = -1193.82922262 Ry Harris-Foulkes estimate = -1193.82922289 Ry estimated scf accuracy < 0.00000205 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.1 total cpu time spent up to now is 410.4 secs total energy = -1193.82922288 Ry Harris-Foulkes estimate = -1193.82922285 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-11, avg # of iterations = 3.9 total cpu time spent up to now is 454.0 secs total energy = -1193.82922292 Ry Harris-Foulkes estimate = -1193.82922291 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 2.1 total cpu time spent up to now is 477.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6559 PWs) bands (ev): -47.4376 -47.4376 -47.4293 -47.4293 -47.4293 -47.4293 -47.3169 -47.3169 -47.3169 -47.3169 -47.3152 -47.3152 -21.7784 -21.7784 -21.7321 -21.7321 -21.7301 -21.7301 -21.6408 -21.6408 -21.6367 -21.6367 -21.5549 -21.5549 -14.2134 -14.2134 -14.1633 -14.1633 -14.1193 -14.1193 -14.1147 -14.1147 -14.0481 -14.0481 -13.9770 -13.9770 -13.9483 -13.9483 -13.8286 -13.8286 -13.7949 -13.7949 -13.7557 -13.7557 -13.7071 -13.7071 -13.6564 -13.6564 -0.2267 -0.2267 -0.2165 -0.2165 -0.1861 -0.1861 -0.1713 -0.1713 0.2207 0.2207 0.2307 0.2307 0.2626 0.2626 0.2729 0.2729 0.2756 0.2756 0.2866 0.2866 5.3972 5.3972 7.5051 7.5051 8.8782 8.8782 9.7263 9.7263 9.8890 9.8890 10.4434 10.4434 10.5682 10.5682 10.6105 10.6105 11.3833 11.3833 11.4825 11.4825 11.5260 11.5260 11.6033 11.6033 12.5633 12.5633 12.5900 12.5900 12.8448 12.8448 14.0642 14.0642 14.0984 14.0984 14.5746 14.5746 14.6197 14.6197 14.7662 14.7662 14.8314 14.8314 14.8702 14.8702 15.4590 15.4590 15.6572 15.6572 15.7127 15.7127 15.9208 15.9208 16.0420 16.0420 16.4206 16.4206 16.9380 16.9380 16.9578 16.9578 17.0967 17.0967 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 0.9940 0.9940 0.9308 0.9308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2888 ( 6518 PWs) bands (ev): -47.4351 -47.4351 -47.4278 -47.4278 -47.4278 -47.4278 -47.3155 -47.3155 -47.3155 -47.3155 -47.3148 -47.3148 -21.7775 -21.7775 -21.7368 -21.7368 -21.7355 -21.7351 -21.6460 -21.6460 -21.6429 -21.6425 -21.5672 -21.5672 -14.1964 -14.1914 -14.1753 -14.1753 -14.1416 -14.1416 -14.1060 -14.1060 -14.0579 -14.0579 -13.9762 -13.9762 -13.9731 -13.9696 -13.8652 -13.8522 -13.8016 -13.8016 -13.7750 -13.7750 -13.7257 -13.7215 -13.6970 -13.6970 -0.2212 -0.2212 -0.2141 -0.2141 -0.1857 -0.1833 -0.1757 -0.1715 0.2275 0.2275 0.2352 0.2352 0.2581 0.2609 0.2673 0.2705 0.2759 0.2759 0.2862 0.2862 5.6585 5.6585 7.5972 7.5972 9.0954 9.0954 9.9698 9.9708 10.1245 10.1245 10.6452 10.6836 10.6996 10.6996 10.8355 10.8355 11.3115 11.3765 11.3901 11.3901 11.6775 11.7219 11.7219 11.7648 12.5646 12.5963 12.6071 12.6071 12.9590 12.9590 13.9166 13.9344 13.9344 13.9385 14.0038 14.0038 14.2510 14.2510 14.2517 14.2720 14.3156 14.3156 15.0944 15.0944 15.3015 15.3015 15.3872 15.4181 15.4181 15.6084 15.9513 15.9773 15.9773 16.1772 16.1772 16.2516 16.8632 16.8632 16.9241 17.0528 17.5308 17.5309 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 0.9999 0.9999 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5775 ( 6554 PWs) bands (ev): -47.4290 -47.4290 -47.4243 -47.4243 -47.4243 -47.4243 -47.3139 -47.3139 -47.3121 -47.3121 -47.3121 -47.3121 -21.7738 -21.7738 -21.7492 -21.7492 -21.7492 -21.7486 -21.6591 -21.6591 -21.6580 -21.6575 -21.5990 -21.5990 -14.2053 -14.2053 -14.1904 -14.1904 -14.1495 -14.1372 -14.1169 -14.1169 -14.0630 -14.0630 -14.0296 -14.0265 -13.9708 -13.9708 -13.9377 -13.9168 -13.8435 -13.8435 -13.8131 -13.8131 -13.7712 -13.7699 -13.7699 -13.7660 -0.2125 -0.2125 -0.2082 -0.2082 -0.1839 -0.1817 -0.1800 -0.1761 0.2445 0.2445 0.2472 0.2493 0.2493 0.2508 0.2526 0.2576 0.2819 0.2819 0.2854 0.2854 6.4018 6.4018 7.8546 7.8546 9.6865 9.6865 10.4805 10.4898 10.5680 10.5680 10.9464 10.9961 10.9961 11.0051 11.1209 11.1209 11.5426 11.5704 11.6423 11.6423 11.8554 11.9144 11.9539 11.9539 12.5864 12.5864 12.6902 12.7269 12.7359 12.7359 13.2602 13.2602 13.2991 13.2991 13.6420 13.6524 13.6524 13.6557 13.9354 13.9354 13.9378 13.9474 14.3521 14.3521 14.8372 14.8372 14.9073 15.0537 15.2294 15.2294 15.4794 15.4794 16.1246 16.1327 16.1327 16.3139 17.1187 17.1187 17.1751 17.1751 17.2926 17.3672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8663 ( 6554 PWs) bands (ev): -47.4227 -47.4227 -47.4207 -47.4207 -47.4207 -47.4207 -47.3131 -47.3131 -47.3087 -47.3087 -47.3087 -47.3087 -21.7662 -21.7662 -21.7626 -21.7621 -21.7614 -21.7614 -21.6727 -21.6724 -21.6721 -21.6721 -21.6357 -21.6357 -14.2438 -14.2438 -14.2382 -14.2382 -14.1336 -14.1336 -14.1123 -14.0868 -14.0829 -14.0742 -14.0510 -14.0510 -13.9835 -13.9758 -13.9758 -13.9608 -13.9442 -13.9442 -13.8357 -13.8299 -13.8180 -13.8180 -13.8019 -13.8019 -0.2120 -0.2120 -0.1992 -0.1992 -0.1884 -0.1843 -0.1791 -0.1765 0.2328 0.2358 0.2448 0.2480 0.2625 0.2625 0.2679 0.2679 0.2821 0.2821 0.2896 0.2896 7.5066 7.5066 8.1868 8.1868 10.4367 10.4367 10.6932 10.6969 10.6969 10.7123 10.8581 10.8581 11.1062 11.1614 11.2253 11.2253 11.7288 11.7288 11.7871 11.8159 11.8159 11.8171 12.0945 12.1324 12.2537 12.2537 12.3900 12.3900 12.8032 12.8032 12.8667 12.9168 12.9331 12.9331 13.5050 13.5050 13.7264 13.8072 13.8282 13.8282 14.0577 14.1037 14.1148 14.1148 14.5066 14.5066 14.5131 14.5997 14.8137 14.8137 15.1311 15.1311 15.8017 15.8017 15.9722 16.0499 17.4081 17.4081 17.5899 17.6398 18.0636 18.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9012 0.8010 0.8010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.1550 ( 6566 PWs) bands (ev): -47.4201 -47.4201 -47.4193 -47.4193 -47.4193 -47.4193 -47.3129 -47.3129 -47.3073 -47.3073 -47.3073 -47.3073 -21.7681 -21.7681 -21.7667 -21.7667 -21.7604 -21.7604 -21.6789 -21.6789 -21.6776 -21.6776 -21.6533 -21.6533 -14.2649 -14.2649 -14.2554 -14.2554 -14.1285 -14.1285 -14.1162 -14.1162 -14.0799 -14.0799 -14.0499 -14.0499 -14.0178 -14.0178 -13.9562 -13.9562 -13.9500 -13.9500 -13.8840 -13.8840 -13.8157 -13.8157 -13.8129 -13.8129 -0.2128 -0.2128 -0.1958 -0.1958 -0.1889 -0.1889 -0.1768 -0.1768 0.2279 0.2279 0.2432 0.2432 0.2703 0.2703 0.2771 0.2771 0.2809 0.2809 0.2918 0.2918 8.3572 8.3572 8.4205 8.4205 9.9001 9.9001 10.6849 10.6849 10.7094 10.7094 10.8373 10.8373 11.1908 11.1908 11.2481 11.2481 11.7720 11.7720 11.7785 11.7785 11.9802 11.9802 12.1244 12.1244 12.1947 12.1947 12.2842 12.2842 12.2990 12.2990 13.0509 13.0509 13.1297 13.1297 13.2046 13.2046 13.8449 13.8449 13.9611 13.9611 14.2035 14.2035 14.2097 14.2097 14.6114 14.6114 14.6291 14.6291 14.7745 14.7745 14.9822 14.9822 15.4848 15.4848 15.7917 15.7917 17.3083 17.3083 17.5335 17.5335 18.2909 18.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 6530 PWs) bands (ev): -47.4363 -47.4363 -47.4302 -47.4302 -47.4297 -47.4297 -47.3190 -47.3190 -47.3162 -47.3162 -47.3137 -47.3137 -21.7736 -21.7735 -21.7405 -21.7396 -21.7362 -21.7351 -21.6331 -21.6307 -21.6268 -21.6245 -21.5656 -21.5655 -14.2209 -14.2199 -14.1713 -14.1703 -14.1491 -14.1393 -14.0769 -14.0572 -14.0428 -14.0366 -13.9948 -13.9913 -13.9402 -13.9201 -13.8656 -13.8551 -13.7664 -13.7663 -13.7523 -13.7480 -13.7168 -13.7141 -13.6692 -13.6682 -0.2253 -0.2253 -0.2178 -0.2178 -0.1839 -0.1839 -0.1730 -0.1730 0.2220 0.2221 0.2294 0.2294 0.2643 0.2643 0.2724 0.2724 0.2767 0.2767 0.2853 0.2854 5.6447 5.6449 7.1633 7.1651 8.5650 8.5708 9.3875 9.3998 9.8593 9.8951 10.5380 10.5596 10.8982 10.9226 10.9444 10.9680 11.3123 11.3573 11.5097 11.5150 11.5719 11.5809 11.6233 11.6823 12.4428 12.4912 12.7553 12.7676 13.1020 13.1111 13.6221 13.6766 13.7161 13.7832 14.7868 14.7977 14.8347 14.8642 14.9395 14.9409 15.0145 15.0168 15.1869 15.2190 15.4252 15.4589 15.6369 15.6700 15.7624 15.7951 15.9789 15.9797 16.1252 16.1531 16.4277 16.4307 16.6948 16.6965 16.7922 16.8002 16.9012 16.9263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2888 ( 6553 PWs) bands (ev): -47.4339 -47.4339 -47.4286 -47.4286 -47.4282 -47.4282 -47.3179 -47.3179 -47.3149 -47.3149 -47.3129 -47.3129 -21.7735 -21.7734 -21.7444 -21.7437 -21.7407 -21.7398 -21.6397 -21.6377 -21.6338 -21.6319 -21.5772 -21.5771 -14.2118 -14.2082 -14.1741 -14.1686 -14.1571 -14.1425 -14.0868 -14.0715 -14.0545 -14.0500 -13.9959 -13.9811 -13.9737 -13.9435 -13.8873 -13.8681 -13.7829 -13.7810 -13.7696 -13.7589 -13.7521 -13.7498 -13.6971 -13.6937 -0.2206 -0.2204 -0.2152 -0.2151 -0.1837 -0.1822 -0.1766 -0.1732 0.2283 0.2285 0.2342 0.2343 0.2593 0.2611 0.2659 0.2684 0.2779 0.2780 0.2851 0.2854 5.8931 5.8934 7.2964 7.3006 8.7751 8.7821 9.6453 9.6652 10.0793 10.1117 10.6839 10.7153 11.0551 11.0816 11.1263 11.1471 11.3156 11.3529 11.4319 11.4632 11.6728 11.7055 11.8481 11.8855 12.4661 12.5086 12.7821 12.7884 13.1530 13.1623 13.4801 13.5166 13.6318 13.6743 14.2191 14.2443 14.3739 14.3957 14.5322 14.5483 14.6075 14.6232 15.1239 15.1474 15.1883 15.2009 15.2909 15.3360 15.4953 15.5310 15.8759 15.9623 16.0168 16.1578 16.3215 16.3916 16.7817 16.8240 16.9543 16.9857 17.1278 17.2312 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 0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5775 ( 6552 PWs) bands (ev): -47.4282 -47.4282 -47.4248 -47.4248 -47.4245 -47.4245 -47.3155 -47.3155 -47.3118 -47.3118 -47.3109 -47.3108 -21.7715 -21.7714 -21.7536 -21.7533 -21.7514 -21.7509 -21.6552 -21.6540 -21.6509 -21.6499 -21.6066 -21.6066 -14.2091 -14.2026 -14.1899 -14.1857 -14.1559 -14.1528 -14.0991 -14.0954 -14.0710 -14.0604 -14.0443 -14.0275 -13.9726 -13.9568 -13.9334 -13.9208 -13.8625 -13.8556 -13.8028 -13.7999 -13.7925 -13.7891 -13.7529 -13.7478 -0.2122 -0.2120 -0.2091 -0.2087 -0.1833 -0.1807 -0.1804 -0.1766 0.2449 0.2451 0.2476 0.2483 0.2490 0.2505 0.2529 0.2566 0.2824 0.2827 0.2849 0.2855 6.5957 6.5962 7.6533 7.6583 9.3393 9.3509 10.2501 10.2749 10.5748 10.5904 10.9918 11.0220 11.1728 11.2059 11.2463 11.2831 11.5016 11.5483 11.5740 11.6424 12.0009 12.0376 12.0822 12.1300 12.3954 12.4562 12.7429 12.7609 12.9055 12.9551 13.2673 13.2966 13.4838 13.5231 13.5544 13.5869 13.6727 13.6810 13.9419 13.9846 14.0878 14.1515 14.3092 14.3327 14.6632 14.7198 14.7782 14.8291 15.3081 15.3438 15.5809 15.6037 15.9384 16.0560 16.1949 16.3343 17.0974 17.2080 17.3243 17.3708 17.4118 17.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9670 0.2137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.8663 ( 6565 PWs) bands (ev): -47.4224 -47.4224 -47.4210 -47.4210 -47.4208 -47.4208 -47.3136 -47.3136 -47.3086 -47.3086 -47.3084 -47.3084 -21.7661 -21.7660 -21.7633 -21.7626 -21.7623 -21.7618 -21.6714 -21.6708 -21.6692 -21.6687 -21.6395 -21.6394 -14.2331 -14.2309 -14.2229 -14.2187 -14.1577 -14.1537 -14.1220 -14.1069 -14.0968 -14.0764 -14.0526 -14.0476 -14.0002 -13.9771 -13.9666 -13.9537 -13.9333 -13.9262 -13.8431 -13.8358 -13.8222 -13.8093 -13.8020 -13.7911 -0.2106 -0.2105 -0.2011 -0.2010 -0.1868 -0.1837 -0.1795 -0.1776 0.2342 0.2366 0.2437 0.2459 0.2633 0.2635 0.2673 0.2675 0.2828 0.2829 0.2885 0.2886 7.6245 7.6257 8.0987 8.1018 10.0548 10.0720 10.6289 10.6601 10.7677 10.7902 10.9194 10.9487 11.1091 11.1315 11.2767 11.2959 11.5277 11.5607 11.7447 11.7789 11.8977 11.9331 12.0911 12.1785 12.3343 12.3855 12.6647 12.6772 12.7580 12.7968 12.9652 13.0033 13.1424 13.1655 13.4422 13.4717 13.6340 13.6769 13.8603 13.8912 13.9774 14.0336 14.0429 14.0703 14.1712 14.2439 14.3817 14.4173 15.1859 15.2008 15.3895 15.4371 15.8632 15.8937 16.0842 16.1350 17.2970 17.3738 17.5093 17.6253 17.7380 17.8128 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 0.9994 0.9987 0.9906 0.0600 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.2887-1.1550 ( 6562 PWs) bands (ev): -47.4200 -47.4200 -47.4194 -47.4194 -47.4193 -47.4193 -47.3129 -47.3129 -47.3073 -47.3073 -47.3073 -47.3073 -21.7677 -21.7675 -21.7664 -21.7662 -21.7613 -21.7613 -21.6784 -21.6783 -21.6774 -21.6773 -21.6542 -21.6542 -14.2506 -14.2476 -14.2343 -14.2343 -14.1595 -14.1466 -14.1323 -14.1264 -14.1080 -14.1044 -14.0638 -14.0549 -14.0122 -14.0074 -13.9616 -13.9587 -13.9161 -13.9133 -13.8844 -13.8760 -13.8313 -13.8263 -13.8099 -13.8025 -0.2107 -0.2107 -0.1984 -0.1984 -0.1870 -0.1870 -0.1782 -0.1782 0.2298 0.2298 0.2411 0.2411 0.2713 0.2713 0.2762 0.2762 0.2823 0.2823 0.2904 0.2905 8.3292 8.3343 8.4340 8.4396 9.9812 9.9813 10.5892 10.5933 10.6333 10.6477 10.8698 10.8739 10.9703 10.9736 11.2666 11.2862 11.4237 11.4715 11.7204 11.7790 11.9429 11.9612 12.2310 12.2350 12.5371 12.5521 12.6502 12.7229 12.7371 12.7426 12.9699 12.9992 13.1232 13.1559 13.1887 13.2427 13.5774 13.6018 13.8519 13.8573 13.9741 13.9819 14.0077 14.0271 14.1719 14.2153 14.3046 14.3229 15.3176 15.3204 15.4108 15.4142 15.6863 15.7316 15.9570 16.0010 17.2837 17.3342 17.5661 17.6005 17.6191 17.6537 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 0.9999 0.9996 0.0572 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6520 PWs) bands (ev): -47.4335 -47.4335 -47.4325 -47.4325 -47.4301 -47.4301 -47.3203 -47.3203 -47.3155 -47.3155 -47.3132 -47.3132 -21.7619 -21.7619 -21.7564 -21.7564 -21.7391 -21.7391 -21.6265 -21.6265 -21.6016 -21.6016 -21.5866 -21.5866 -14.2077 -14.2077 -14.2042 -14.2042 -14.1447 -14.1447 -14.0527 -14.0527 -14.0206 -14.0206 -14.0032 -14.0032 -13.9154 -13.9154 -13.8472 -13.8472 -13.8089 -13.8089 -13.7376 -13.7376 -13.6933 -13.6933 -13.6911 -13.6911 -0.2232 -0.2232 -0.2200 -0.2200 -0.1806 -0.1806 -0.1759 -0.1759 0.2241 0.2241 0.2272 0.2272 0.2665 0.2665 0.2708 0.2708 0.2791 0.2791 0.2833 0.2833 6.1363 6.1363 6.5810 6.5810 8.2877 8.2877 9.1530 9.1530 10.2971 10.2971 10.4378 10.4378 10.8995 10.8995 11.1432 11.1432 11.2289 11.2289 11.5025 11.5025 11.5738 11.5738 12.1055 12.1055 12.3581 12.3581 12.9396 12.9396 13.2264 13.2264 13.4899 13.4899 13.5912 13.5912 14.8907 14.8907 14.9572 14.9572 15.2085 15.2085 15.2721 15.2721 15.3347 15.3347 15.4881 15.4881 15.5524 15.5524 15.8244 15.8244 16.0302 16.0302 16.1572 16.1572 16.3385 16.3385 16.5410 16.5410 16.7142 16.7143 16.8381 16.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2888 ( 6546 PWs) bands (ev): -47.4316 -47.4316 -47.4307 -47.4307 -47.4285 -47.4285 -47.3192 -47.3192 -47.3143 -47.3143 -47.3123 -47.3123 -21.7632 -21.7627 -21.7585 -21.7583 -21.7433 -21.7429 -21.6342 -21.6334 -21.6118 -21.6112 -21.5963 -21.5963 -14.2175 -14.2072 -14.1852 -14.1838 -14.1580 -14.1401 -14.0740 -14.0502 -14.0477 -14.0464 -13.9975 -13.9905 -13.9783 -13.9045 -13.8788 -13.8593 -13.8298 -13.8175 -13.7669 -13.7604 -13.7371 -13.7210 -13.7106 -13.6974 -0.2194 -0.2187 -0.2169 -0.2166 -0.1807 -0.1804 -0.1778 -0.1759 0.2295 0.2305 0.2322 0.2329 0.2613 0.2620 0.2645 0.2658 0.2805 0.2805 0.2835 0.2843 6.3500 6.3543 6.7722 6.7821 8.4840 8.4888 9.4161 9.4379 10.4713 10.4960 10.5962 10.6002 11.0207 11.0382 11.2681 11.2910 11.3081 11.3572 11.4911 11.5185 11.5775 11.6223 12.1904 12.1967 12.5226 12.5394 12.9060 12.9124 13.2220 13.2629 13.4055 13.4258 13.6112 13.6251 14.2269 14.2422 14.5384 14.5770 14.5804 14.6023 14.8250 14.8324 14.8483 14.8619 15.1478 15.1919 15.2286 15.2599 15.7249 15.8197 15.8945 16.0325 16.0642 16.2018 16.3742 16.4677 16.5100 16.5759 16.9184 16.9665 17.0139 17.0222 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 0.0011 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5775 ( 6562 PWs) bands (ev): -47.4267 -47.4267 -47.4261 -47.4261 -47.4247 -47.4247 -47.3165 -47.3165 -47.3114 -47.3114 -47.3102 -47.3102 -21.7654 -21.7646 -21.7625 -21.7622 -21.7533 -21.7526 -21.6520 -21.6508 -21.6369 -21.6360 -21.6198 -21.6197 -14.2152 -14.1989 -14.1831 -14.1808 -14.1699 -14.1513 -14.0908 -14.0765 -14.0730 -14.0727 -14.0588 -14.0225 -13.9660 -13.9402 -13.9252 -13.9169 -13.8910 -13.8877 -13.8069 -13.7947 -13.7860 -13.7720 -13.7564 -13.7447 -0.2115 -0.2114 -0.2104 -0.2095 -0.1825 -0.1810 -0.1791 -0.1775 0.2457 0.2463 0.2464 0.2482 0.2487 0.2500 0.2537 0.2552 0.2834 0.2837 0.2839 0.2854 6.9552 6.9608 7.2907 7.3046 9.0246 9.0389 10.0799 10.1025 10.7911 10.8288 10.9703 10.9785 11.2698 11.2734 11.4031 11.4199 11.4392 11.4715 11.5745 11.6748 11.7485 11.7662 12.1899 12.1976 12.6828 12.7207 12.8435 12.8792 13.1098 13.2222 13.2947 13.3085 13.4224 13.4897 13.5192 13.5590 13.8193 13.8519 13.8576 13.8775 14.1226 14.1246 14.2992 14.3489 14.3699 14.4205 14.9195 14.9347 15.5599 15.5923 15.7529 15.7858 15.8429 15.8970 16.1452 16.2976 16.9128 16.9959 17.3862 17.3905 17.4769 17.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6936 0.6621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8663 ( 6578 PWs) bands (ev): -47.4218 -47.4218 -47.4214 -47.4214 -47.4209 -47.4209 -47.3139 -47.3139 -47.3086 -47.3086 -47.3082 -47.3082 -21.7654 -21.7652 -21.7649 -21.7640 -21.7629 -21.7622 -21.6703 -21.6695 -21.6646 -21.6637 -21.6446 -21.6445 -14.2122 -14.2063 -14.1994 -14.1850 -14.1841 -14.1823 -14.1592 -14.1344 -14.1123 -14.0602 -14.0544 -14.0455 -14.0239 -13.9841 -13.9736 -13.9338 -13.9184 -13.8997 -13.8423 -13.8416 -13.8304 -13.8279 -13.7883 -13.7813 -0.2083 -0.2080 -0.2040 -0.2036 -0.1848 -0.1832 -0.1799 -0.1794 0.2365 0.2378 0.2422 0.2429 0.2643 0.2650 0.2661 0.2669 0.2840 0.2845 0.2868 0.2873 7.8243 7.8268 7.9461 7.9542 9.7599 9.7786 10.5440 10.5615 10.7479 10.8060 11.0763 11.0986 11.0986 11.1363 11.2008 11.2139 11.6261 11.6325 11.6983 11.7586 11.9211 12.0188 12.1255 12.2645 12.2687 12.3054 12.6326 12.6571 13.1179 13.1932 13.2928 13.3137 13.3349 13.3387 13.3440 13.3867 13.5117 13.5424 13.7217 13.7555 13.8039 13.8040 13.8459 13.9564 13.9940 14.0346 14.4517 14.4831 15.6294 15.6545 15.6995 15.7006 15.8239 15.9729 16.0653 16.0912 17.1127 17.1609 17.2753 17.3347 17.7986 17.8146 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 0.9993 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-1.1550 ( 6588 PWs) bands (ev): -47.4198 -47.4198 -47.4196 -47.4196 -47.4193 -47.4193 -47.3129 -47.3129 -47.3074 -47.3074 -47.3073 -47.3073 -21.7671 -21.7671 -21.7651 -21.7651 -21.7633 -21.7633 -21.6781 -21.6781 -21.6768 -21.6768 -21.6553 -21.6553 -14.2125 -14.2125 -14.2072 -14.2072 -14.1816 -14.1816 -14.1599 -14.1599 -14.1297 -14.1297 -14.0857 -14.0857 -13.9868 -13.9868 -13.9433 -13.9433 -13.9044 -13.9044 -13.8682 -13.8682 -13.8566 -13.8566 -13.7960 -13.7960 -0.2075 -0.2075 -0.2018 -0.2018 -0.1848 -0.1848 -0.1805 -0.1805 0.2327 0.2327 0.2379 0.2379 0.2726 0.2726 0.2749 0.2749 0.2842 0.2842 0.2882 0.2882 8.3103 8.3103 8.4537 8.4537 10.1430 10.1430 10.4833 10.4833 10.4992 10.4992 10.6201 10.6201 11.0730 11.0730 11.0986 11.0986 11.5941 11.5941 11.7033 11.7033 12.1962 12.1962 12.3779 12.3779 12.6097 12.6097 12.6814 12.6814 13.0506 13.0506 13.2118 13.2118 13.2716 13.2716 13.3125 13.3125 13.4365 13.4365 13.4897 13.4897 13.6681 13.6681 13.8863 13.8863 13.9983 13.9983 14.1374 14.1374 15.6733 15.6733 15.7319 15.7319 15.8933 15.8933 16.1258 16.1258 17.1902 17.1902 17.3419 17.3419 17.8796 17.8796 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 0.4324 0.4324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6514 PWs) bands (ev): -47.4341 -47.4341 -47.4314 -47.4314 -47.4307 -47.4307 -47.3204 -47.3204 -47.3150 -47.3150 -47.3135 -47.3135 -21.7642 -21.7642 -21.7484 -21.7484 -21.7452 -21.7452 -21.6180 -21.6180 -21.6129 -21.6129 -21.5834 -21.5834 -14.2122 -14.2122 -14.1815 -14.1815 -14.1700 -14.1700 -14.0454 -14.0454 -14.0313 -14.0313 -13.9915 -13.9915 -13.8982 -13.8982 -13.8675 -13.8675 -13.8088 -13.8088 -13.7362 -13.7362 -13.7032 -13.7032 -13.6805 -13.6805 -0.2232 -0.2232 -0.2199 -0.2199 -0.1806 -0.1806 -0.1758 -0.1758 0.2241 0.2241 0.2273 0.2273 0.2666 0.2666 0.2707 0.2707 0.2792 0.2792 0.2833 0.2833 6.0742 6.0742 6.7238 6.7238 8.0101 8.0101 9.7737 9.7737 9.8169 9.8169 10.4240 10.4240 10.9539 10.9539 11.1122 11.1122 11.2254 11.2254 11.5034 11.5034 11.5720 11.5720 12.1249 12.1249 12.5533 12.5533 12.7786 12.7786 13.1696 13.1696 13.5328 13.5328 13.6138 13.6138 14.7888 14.7888 15.0968 15.0968 15.1909 15.1909 15.2569 15.2569 15.3132 15.3132 15.4995 15.4995 15.5838 15.5838 15.7245 15.7245 15.8921 15.8921 16.3181 16.3181 16.3957 16.3957 16.5431 16.5431 16.6047 16.6047 16.8137 16.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2888 ( 6543 PWs) bands (ev): -47.4320 -47.4320 -47.4297 -47.4297 -47.4291 -47.4291 -47.3193 -47.3193 -47.3139 -47.3139 -47.3126 -47.3126 -21.7653 -21.7651 -21.7515 -21.7512 -21.7486 -21.7484 -21.6265 -21.6261 -21.6214 -21.6212 -21.5935 -21.5934 -14.2098 -14.2090 -14.1827 -14.1739 -14.1720 -14.1547 -14.0567 -14.0566 -14.0482 -14.0469 -14.0238 -13.9804 -13.9291 -13.9198 -13.8911 -13.8696 -13.8270 -13.8169 -13.7657 -13.7620 -13.7348 -13.7279 -13.7078 -13.6933 -0.2192 -0.2189 -0.2168 -0.2166 -0.1807 -0.1805 -0.1778 -0.1758 0.2298 0.2302 0.2324 0.2328 0.2613 0.2619 0.2644 0.2659 0.2804 0.2805 0.2839 0.2841 6.2960 6.2973 6.8958 6.9007 8.2540 8.2581 9.9748 9.9811 10.0346 10.0499 10.5784 10.6063 11.0978 11.1106 11.2195 11.2295 11.3010 11.3287 11.5035 11.5217 11.5683 11.6242 12.2549 12.2641 12.6162 12.6668 12.8166 12.8533 13.1379 13.1418 13.5012 13.5150 13.5962 13.6039 14.2925 14.3012 14.3774 14.3907 14.6455 14.6572 14.7629 14.7728 14.8324 14.8538 15.2176 15.2294 15.3038 15.3509 15.6276 15.6819 15.8706 15.8816 16.2552 16.2717 16.4356 16.4760 16.6778 16.7199 16.8213 16.9437 17.0352 17.0840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5775 ( 6566 PWs) bands (ev): -47.4270 -47.4270 -47.4255 -47.4255 -47.4250 -47.4250 -47.3166 -47.3166 -47.3112 -47.3112 -47.3105 -47.3104 -21.7666 -21.7663 -21.7581 -21.7576 -21.7564 -21.7562 -21.6471 -21.6464 -21.6425 -21.6421 -21.6185 -21.6184 -14.2058 -14.2052 -14.1906 -14.1822 -14.1650 -14.1518 -14.0898 -14.0885 -14.0705 -14.0662 -14.0465 -14.0293 -13.9621 -13.9458 -13.9261 -13.9257 -13.8894 -13.8801 -13.8028 -13.7999 -13.7795 -13.7775 -13.7566 -13.7448 -0.2116 -0.2114 -0.2102 -0.2096 -0.1825 -0.1811 -0.1792 -0.1774 0.2457 0.2458 0.2470 0.2480 0.2488 0.2498 0.2536 0.2552 0.2832 0.2835 0.2847 0.2850 6.9170 6.9188 7.3673 7.3738 8.9055 8.9140 10.4265 10.4398 10.5232 10.5740 10.9279 10.9617 11.3046 11.3142 11.3862 11.3960 11.4809 11.5037 11.5215 11.5983 11.6757 11.7369 12.4324 12.4327 12.5972 12.6821 12.8976 12.9392 12.9627 13.0059 13.2861 13.3663 13.4013 13.4191 13.5681 13.6218 13.8276 13.8411 13.9343 13.9732 14.1378 14.1431 14.1759 14.2162 14.4040 14.4159 14.8757 14.8760 15.5480 15.5649 15.7408 15.7630 16.0057 16.0818 16.2574 16.3119 16.9459 17.0261 17.1775 17.2240 17.3246 17.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4254 0.3338 0.0433 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8663 ( 6573 PWs) bands (ev): -47.4219 -47.4219 -47.4213 -47.4213 -47.4210 -47.4210 -47.3139 -47.3139 -47.3085 -47.3085 -47.3083 -47.3083 -21.7655 -21.7653 -21.7639 -21.7637 -21.7633 -21.7628 -21.6687 -21.6681 -21.6661 -21.6656 -21.6443 -21.6443 -14.2149 -14.2059 -14.2021 -14.1956 -14.1770 -14.1760 -14.1449 -14.1275 -14.1236 -14.0768 -14.0610 -14.0513 -13.9992 -13.9849 -13.9635 -13.9349 -13.9333 -13.8995 -13.8408 -13.8407 -13.8288 -13.8263 -13.7909 -13.7809 -0.2081 -0.2081 -0.2039 -0.2037 -0.1847 -0.1832 -0.1799 -0.1793 0.2365 0.2378 0.2422 0.2430 0.2643 0.2648 0.2665 0.2667 0.2842 0.2844 0.2868 0.2871 7.7979 7.7984 7.9829 7.9867 9.7396 9.7515 10.6387 10.6690 10.6886 10.7183 10.9566 10.9812 11.1780 11.1996 11.2230 11.2406 11.6090 11.6105 11.7043 11.7081 11.8970 11.9130 12.3007 12.3380 12.4064 12.4718 12.6195 12.6550 12.9422 12.9575 13.1910 13.2659 13.2733 13.3346 13.4929 13.5074 13.5815 13.6036 13.7271 13.7483 13.8331 13.8405 13.8822 13.8890 13.9262 13.9774 14.4532 14.4665 15.5765 15.5874 15.7161 15.7743 15.8581 16.0191 16.1073 16.1157 17.1658 17.1799 17.2930 17.3331 17.6422 17.6799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-1.1550 ( 6590 PWs) bands (ev): -47.4198 -47.4198 -47.4196 -47.4196 -47.4193 -47.4193 -47.3129 -47.3129 -47.3074 -47.3074 -47.3074 -47.3074 -21.7669 -21.7669 -21.7654 -21.7654 -21.7632 -21.7632 -21.6778 -21.6778 -21.6771 -21.6771 -21.6553 -21.6553 -14.2195 -14.2195 -14.2052 -14.2052 -14.1743 -14.1743 -14.1516 -14.1516 -14.1295 -14.1295 -14.1051 -14.1051 -13.9700 -13.9700 -13.9442 -13.9442 -13.9061 -13.9061 -13.8827 -13.8827 -13.8493 -13.8493 -13.7946 -13.7946 -0.2075 -0.2075 -0.2020 -0.2020 -0.1847 -0.1847 -0.1806 -0.1806 0.2328 0.2328 0.2378 0.2378 0.2726 0.2726 0.2748 0.2748 0.2843 0.2843 0.2881 0.2881 8.3387 8.3387 8.4214 8.4214 10.1579 10.1579 10.4759 10.4759 10.5034 10.5034 10.5956 10.5956 11.0596 11.0596 11.1449 11.1449 11.5967 11.5967 11.7241 11.7241 12.1759 12.1759 12.2955 12.2955 12.5911 12.5911 12.7534 12.7534 13.0428 13.0428 13.1142 13.1142 13.2076 13.2076 13.4269 13.4269 13.4727 13.4727 13.5781 13.5781 13.7450 13.7450 13.8293 13.8293 13.9343 13.9343 14.1452 14.1452 15.6996 15.6996 15.7221 15.7221 15.9068 15.9068 16.0344 16.0344 17.2432 17.2432 17.4142 17.4142 17.6645 17.6645 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 0.3003 0.3003 0.0000 0.0000 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 14.1337 ev ! total energy = -1193.82922293 Ry Harris-Foulkes estimate = -1193.82922292 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.85353996 Ry hartree contribution = 227.15532847 Ry xc contribution = -378.22696103 Ry ewald contribution = -736.90362980 Ry smearing contrib. (-TS) = -0.00042062 Ry convergence has been achieved in 13 iterations Writing output data file Hf6Ga2Ni.save init_run : 14.59s CPU 35.97s WALL ( 1 calls) electrons : 389.66s CPU 398.18s WALL ( 1 calls) Called by init_run: wfcinit : 9.57s CPU 11.08s WALL ( 1 calls) potinit : 0.51s CPU 2.37s WALL ( 1 calls) Called by electrons: c_bands : 338.24s CPU 343.52s WALL ( 13 calls) sum_band : 42.06s CPU 42.63s WALL ( 13 calls) v_of_rho : 0.33s CPU 1.53s WALL ( 14 calls) v_h : 0.03s CPU 0.07s WALL ( 14 calls) v_xc : 0.29s CPU 0.90s WALL ( 14 calls) newd : 9.13s CPU 9.44s WALL ( 14 calls) mix_rho : 0.53s CPU 1.75s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.42s WALL ( 540 calls) cegterg : 329.21s CPU 334.09s WALL ( 260 calls) Called by sum_band: sum_band:bec : 5.94s CPU 6.01s WALL ( 260 calls) addusdens : 2.98s CPU 2.98s WALL ( 13 calls) Called by *egterg: h_psi : 139.25s CPU 140.70s WALL ( 1109 calls) s_psi : 23.10s CPU 23.33s WALL ( 1109 calls) g_psi : 0.20s CPU 0.19s WALL ( 829 calls) cdiaghg : 119.42s CPU 120.60s WALL ( 1089 calls) cegterg:over : 23.06s CPU 22.91s WALL ( 829 calls) cegterg:upda : 6.22s CPU 6.24s WALL ( 829 calls) cegterg:last : 3.56s CPU 3.56s WALL ( 260 calls) Called by h_psi: h_psi:vloc : 98.57s CPU 99.37s WALL ( 1109 calls) h_psi:vnl : 40.41s CPU 41.00s WALL ( 1109 calls) add_vuspsi : 17.15s CPU 17.71s WALL ( 1109 calls) General routines calbec : 32.66s CPU 32.66s WALL ( 1369 calls) fft : 1.25s CPU 2.85s WALL ( 418 calls) ffts : 0.14s CPU 0.13s WALL ( 108 calls) fftw : 115.12s CPU 115.59s WALL ( 398852 calls) interpolate : 0.33s CPU 0.36s WALL ( 108 calls) Parallel routines fft_scatter : 72.77s CPU 72.66s WALL ( 399378 calls) PWSCF : 6m57.25s CPU 8m12.06s WALL This run was terminated on: 10:18:11 16Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=