Program PWSCF v.5.1.1 starts on 16Nov2015 at 2:14:48 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 Fe.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 1784 1085 170 Max 83 60 19 1786 1099 171 Sum 3901 2839 823 85677 52425 8205 bravais-lattice index = 14 lattice parameter (alat) = 14.6000 a.u. unit-cell volume = 1166.1997 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 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)= 14.600023 celldm(2)= 1.000000 celldm(3)= 0.432695 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 0.432695 ) 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 2.311098 ) 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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Fe 8.00 55.84500 Fe( 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 0.2888872), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5777745), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8666617), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.1555489), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2888872), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5777745), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8666617), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.1555489), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2888872), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5777745), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8666617), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.1555489), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2888872), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5777745), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8666617), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.1555489), 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: 85677 G-vectors FFT dimensions: ( 75, 75, 36) Smooth grid: 52425 G-vectors FFT dimensions: ( 72, 72, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 280, 128) NL pseudopotentials 0.65 Mb ( 140, 306) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1785) G-vector shells 0.01 Mb ( 853) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 280, 512) Each subspace H/S matrix 4.00 Mb ( 512, 512) Each matrix 1.20 Mb ( 306, 2, 128) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 105.98317, renormalised to 106.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 64.2 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 97.1 secs total energy = -1153.29608754 Ry Harris-Foulkes estimate = -1154.75147963 Ry estimated scf accuracy < 3.04074893 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 5.8 total cpu time spent up to now is 141.0 secs total energy = -1152.75455039 Ry Harris-Foulkes estimate = -1157.28916215 Ry estimated scf accuracy < 37.29200385 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 3.9 total cpu time spent up to now is 178.0 secs total energy = -1154.43237656 Ry Harris-Foulkes estimate = -1154.48035644 Ry estimated scf accuracy < 0.15747406 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.1 total cpu time spent up to now is 203.1 secs total energy = -1154.44141543 Ry Harris-Foulkes estimate = -1154.44822292 Ry estimated scf accuracy < 0.02568484 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 4.2 total cpu time spent up to now is 235.3 secs total energy = -1154.44226737 Ry Harris-Foulkes estimate = -1154.44609535 Ry estimated scf accuracy < 0.02463376 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.1 total cpu time spent up to now is 259.1 secs total energy = -1154.44393288 Ry Harris-Foulkes estimate = -1154.44482218 Ry estimated scf accuracy < 0.00355739 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 5.2 total cpu time spent up to now is 293.9 secs total energy = -1154.44440275 Ry Harris-Foulkes estimate = -1154.44449939 Ry estimated scf accuracy < 0.00059668 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-07, avg # of iterations = 2.1 total cpu time spent up to now is 318.1 secs total energy = -1154.44446135 Ry Harris-Foulkes estimate = -1154.44446453 Ry estimated scf accuracy < 0.00001972 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 4.5 total cpu time spent up to now is 357.6 secs total energy = -1154.44446134 Ry Harris-Foulkes estimate = -1154.44446834 Ry estimated scf accuracy < 0.00003194 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 385.5 secs total energy = -1154.44446486 Ry Harris-Foulkes estimate = -1154.44446507 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 3.2 total cpu time spent up to now is 416.7 secs total energy = -1154.44446508 Ry Harris-Foulkes estimate = -1154.44446515 Ry estimated scf accuracy < 0.00000036 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 2.7 total cpu time spent up to now is 443.6 secs total energy = -1154.44446515 Ry Harris-Foulkes estimate = -1154.44446514 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 471.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6559 PWs) bands (ev): -47.5849 -47.5849 -47.5830 -47.5830 -47.5830 -47.5830 -47.0362 -47.0362 -47.0132 -47.0132 -47.0132 -47.0132 -21.8812 -21.8812 -21.8756 -21.8756 -21.8742 -21.8742 -21.4026 -21.4026 -21.3934 -21.3934 -21.3043 -21.3043 -14.2693 -14.2693 -14.2607 -14.2607 -14.2407 -14.2407 -14.0923 -14.0923 -14.0868 -14.0868 -14.0420 -14.0420 -13.8582 -13.8582 -13.8016 -13.8016 -13.6039 -13.6039 -13.5170 -13.5170 -13.5107 -13.5107 -13.4991 -13.4991 -0.1778 -0.1778 -0.1684 -0.1684 -0.1372 -0.1372 -0.1254 -0.1254 0.2704 0.2704 0.2795 0.2795 0.3102 0.3102 0.3221 0.3221 0.3233 0.3233 0.3339 0.3339 5.5170 5.5170 7.6267 7.6267 9.2119 9.2119 9.8377 9.8377 9.9855 9.9855 10.4890 10.4890 10.5372 10.5372 10.6736 10.6736 11.7251 11.7251 11.7720 11.7720 12.1866 12.1866 12.2048 12.2048 12.6693 12.6693 12.7289 12.7289 12.7545 12.7545 14.1923 14.1923 14.2123 14.2123 14.9670 14.9670 15.0254 15.0254 15.4717 15.4717 15.6154 15.6154 15.6840 15.6840 15.6983 15.6983 15.7072 15.7072 16.0238 16.0238 16.0930 16.0930 16.1486 16.1486 16.4957 16.4957 17.0092 17.0093 17.0525 17.0527 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 0.0006 0.0006 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 k = 0.0000 0.0000 0.2889 ( 6518 PWs) bands (ev): -47.5833 -47.5833 -47.5816 -47.5816 -47.5816 -47.5816 -47.0347 -47.0347 -47.0118 -47.0118 -47.0118 -47.0118 -21.8846 -21.8846 -21.8805 -21.8805 -21.8796 -21.8793 -21.4067 -21.4067 -21.4011 -21.3974 -21.3132 -21.3132 -14.2602 -14.2602 -14.2593 -14.2530 -14.2397 -14.2397 -14.1193 -14.1193 -14.1053 -14.1053 -14.0779 -14.0624 -13.8772 -13.8772 -13.7800 -13.7800 -13.6427 -13.6261 -13.5430 -13.5430 -13.5342 -13.5342 -13.5245 -13.5080 -0.1725 -0.1725 -0.1660 -0.1660 -0.1372 -0.1345 -0.1295 -0.1256 0.2773 0.2773 0.2844 0.2844 0.3055 0.3084 0.3140 0.3171 0.3261 0.3261 0.3336 0.3336 5.7786 5.7786 7.7228 7.7228 9.4437 9.4437 10.0603 10.0855 10.2129 10.2129 10.6733 10.6733 10.7209 10.7650 10.8817 10.8817 11.7527 11.8187 11.8324 11.8324 12.2882 12.2976 12.2976 12.3037 12.7355 12.7764 12.7764 12.7808 12.8068 12.8068 14.0374 14.0465 14.0465 14.0927 14.2510 14.2510 14.5021 14.5021 14.9345 15.0374 15.0374 15.0431 15.1942 15.1942 15.5599 15.5599 15.6109 15.7935 15.8677 15.8677 16.0949 16.2476 16.2476 16.3315 16.4603 16.4603 17.0480 17.0480 17.0663 17.2359 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 0.9824 0.9663 0.9663 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5778 ( 6536 PWs) bands (ev): -47.5794 -47.5794 -47.5781 -47.5781 -47.5781 -47.5781 -47.0311 -47.0311 -47.0086 -47.0086 -47.0085 -47.0085 -21.8932 -21.8932 -21.8931 -21.8929 -21.8929 -21.8926 -21.4177 -21.4177 -21.4169 -21.4116 -21.3345 -21.3345 -14.2646 -14.2646 -14.2448 -14.2448 -14.2302 -14.2165 -14.1724 -14.1724 -14.1560 -14.1560 -14.1485 -14.1256 -13.8923 -13.8923 -13.7551 -13.7551 -13.7209 -13.6955 -13.6381 -13.6381 -13.5803 -13.5803 -13.5410 -13.5192 -0.1640 -0.1640 -0.1601 -0.1601 -0.1375 -0.1336 -0.1317 -0.1300 0.2942 0.2947 0.2947 0.2983 0.2992 0.2992 0.2997 0.3042 0.3305 0.3305 0.3341 0.3341 6.5221 6.5221 7.9918 7.9918 10.0603 10.0603 10.5355 10.5868 10.6461 10.6461 11.0671 11.1099 11.1099 11.1582 11.2443 11.2443 12.0286 12.1404 12.1404 12.1492 12.4056 12.4453 12.4940 12.4940 12.7664 12.7664 13.0155 13.0599 13.0599 13.0743 13.1339 13.1339 13.5053 13.5053 13.8302 13.8593 13.8593 13.9220 14.1872 14.3170 14.3170 14.3596 14.3992 14.3992 14.9874 14.9874 15.1388 15.2288 15.2288 15.2888 16.1446 16.1446 16.5323 16.7145 16.7145 16.7816 17.2297 17.2297 17.2797 17.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8667 ( 6554 PWs) bands (ev): -47.5756 -47.5756 -47.5746 -47.5746 -47.5746 -47.5746 -47.0275 -47.0275 -47.0053 -47.0053 -47.0053 -47.0053 -21.9064 -21.9061 -21.9058 -21.9058 -21.9016 -21.9016 -21.4313 -21.4289 -21.4289 -21.4275 -21.3562 -21.3562 -14.2861 -14.2861 -14.2708 -14.2708 -14.2172 -14.2138 -14.2022 -14.2022 -14.1946 -14.1946 -14.1779 -14.1711 -13.8943 -13.8943 -13.7920 -13.7717 -13.7586 -13.7586 -13.7155 -13.7155 -13.6182 -13.6182 -13.5525 -13.5379 -0.1635 -0.1635 -0.1517 -0.1517 -0.1420 -0.1376 -0.1313 -0.1290 0.2800 0.2833 0.2915 0.2945 0.3130 0.3130 0.3183 0.3183 0.3297 0.3297 0.3392 0.3392 7.6299 7.6299 8.3403 8.3403 10.8022 10.8022 10.8303 10.8593 10.8593 10.8677 10.9593 10.9593 11.2544 11.3227 11.3322 11.3322 12.2217 12.2217 12.2251 12.3035 12.3435 12.3435 12.5465 12.5465 12.6233 12.6233 12.8337 12.9429 13.0511 13.0511 13.2811 13.3342 13.3484 13.3484 13.6468 13.6468 13.9783 14.0334 14.0822 14.0822 14.1588 14.2645 14.2645 14.2848 14.6014 14.6014 14.7112 14.7112 14.7304 14.8661 15.5564 15.5564 16.1967 16.1967 16.2095 16.3390 17.3893 17.3893 17.5449 17.6406 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 0.9998 0.9868 0.6741 0.6741 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.1555 ( 6566 PWs) bands (ev): -47.5740 -47.5740 -47.5732 -47.5732 -47.5732 -47.5732 -47.0260 -47.0260 -47.0039 -47.0039 -47.0039 -47.0039 -21.9119 -21.9119 -21.9112 -21.9112 -21.9051 -21.9051 -21.4356 -21.4356 -21.4334 -21.4334 -21.3655 -21.3655 -14.3071 -14.3071 -14.2807 -14.2807 -14.2376 -14.2376 -14.2182 -14.2182 -14.1959 -14.1959 -14.1629 -14.1629 -13.8930 -13.8930 -13.8125 -13.8125 -13.7888 -13.7888 -13.7206 -13.7206 -13.6319 -13.6319 -13.5520 -13.5520 -0.1643 -0.1643 -0.1486 -0.1486 -0.1423 -0.1423 -0.1293 -0.1293 0.2754 0.2754 0.2897 0.2897 0.3211 0.3211 0.3276 0.3276 0.3285 0.3285 0.3414 0.3414 8.5225 8.5225 8.5617 8.5617 9.9394 9.9394 10.9203 10.9203 10.9209 10.9209 11.2897 11.2897 11.3025 11.3025 11.3310 11.3310 12.1354 12.1354 12.1652 12.1652 12.2323 12.2323 12.3156 12.3156 12.8283 12.8283 13.0564 13.0564 13.0568 13.0568 13.1463 13.1463 13.4901 13.4901 13.6191 13.6191 14.1796 14.1796 14.3206 14.3206 14.4034 14.4034 14.5112 14.5112 14.5476 14.5476 14.7524 14.7524 14.9487 14.9487 15.2297 15.2297 15.4496 15.4496 15.6893 15.6893 17.3737 17.3737 17.6102 17.6102 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -47.5846 -47.5846 -47.5832 -47.5832 -47.5831 -47.5831 -47.0365 -47.0365 -47.0131 -47.0131 -47.0129 -47.0129 -21.8814 -21.8814 -21.8754 -21.8753 -21.8746 -21.8744 -21.4002 -21.4000 -21.3917 -21.3914 -21.3077 -21.3076 -14.2801 -14.2783 -14.2547 -14.2535 -14.2465 -14.2420 -14.1086 -14.1062 -14.0660 -14.0568 -14.0434 -14.0420 -13.8885 -13.8796 -13.7667 -13.7610 -13.5876 -13.5867 -13.5353 -13.5335 -13.5167 -13.5149 -13.5075 -13.5074 -0.1765 -0.1765 -0.1697 -0.1696 -0.1355 -0.1355 -0.1268 -0.1268 0.2716 0.2716 0.2783 0.2783 0.3118 0.3118 0.3199 0.3199 0.3258 0.3258 0.3329 0.3329 5.7647 5.7648 7.2722 7.2723 8.8117 8.8122 9.4671 9.4800 10.0245 10.0526 10.4973 10.5185 11.0067 11.0396 11.1267 11.1445 11.6200 11.6394 11.8380 11.8895 12.1569 12.1571 12.1850 12.1853 12.6783 12.7048 12.9500 12.9612 13.0632 13.0836 13.8886 13.9231 13.9637 14.0093 15.1282 15.1366 15.1553 15.1560 15.2752 15.2920 15.6003 15.6372 15.6742 15.7609 15.8409 15.8468 15.9204 15.9599 15.9665 16.1129 16.1799 16.2629 16.2632 16.2953 16.4741 16.4929 16.7104 16.7158 16.8128 16.8513 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 0.9999 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2889 ( 6538 PWs) bands (ev): -47.5830 -47.5830 -47.5818 -47.5818 -47.5817 -47.5817 -47.0350 -47.0350 -47.0118 -47.0118 -47.0116 -47.0116 -21.8852 -21.8851 -21.8804 -21.8803 -21.8799 -21.8795 -21.4051 -21.4048 -21.3998 -21.3960 -21.3161 -21.3160 -14.2731 -14.2659 -14.2541 -14.2489 -14.2457 -14.2353 -14.1285 -14.1277 -14.0935 -14.0860 -14.0788 -14.0615 -13.8937 -13.8877 -13.7616 -13.7570 -13.6224 -13.6167 -13.5597 -13.5537 -13.5380 -13.5374 -13.5273 -13.5193 -0.1719 -0.1717 -0.1670 -0.1669 -0.1356 -0.1338 -0.1301 -0.1270 0.2780 0.2783 0.2834 0.2835 0.3067 0.3086 0.3128 0.3153 0.3275 0.3277 0.3328 0.3331 6.0133 6.0137 7.4087 7.4128 9.0380 9.0422 9.7081 9.7436 10.2336 10.2606 10.6793 10.7103 11.1788 11.2264 11.3283 11.3579 11.7101 11.7626 11.8692 11.9090 12.2446 12.2562 12.3008 12.3071 12.6907 12.7104 12.9537 12.9660 13.1268 13.1486 13.6873 13.7134 13.8581 13.8970 14.5613 14.5696 14.5770 14.6010 14.9549 15.0027 15.0447 15.1082 15.2813 15.3161 15.3495 15.4322 15.5673 15.6956 15.8762 15.9201 16.2322 16.3299 16.3856 16.4073 16.4624 16.5507 16.8795 16.9361 17.0832 17.1442 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 k = 0.0000 0.2887 0.5778 ( 6543 PWs) bands (ev): -47.5792 -47.5792 -47.5783 -47.5782 -47.5782 -47.5782 -47.0313 -47.0313 -47.0085 -47.0085 -47.0084 -47.0084 -21.8949 -21.8947 -21.8927 -21.8927 -21.8918 -21.8915 -21.4170 -21.4164 -21.4155 -21.4105 -21.3366 -21.3366 -14.2620 -14.2598 -14.2457 -14.2441 -14.2357 -14.2198 -14.1777 -14.1717 -14.1538 -14.1508 -14.1466 -14.1252 -13.9013 -13.8961 -13.7589 -13.7535 -13.6990 -13.6940 -13.6434 -13.6363 -13.5839 -13.5835 -13.5377 -13.5250 -0.1638 -0.1637 -0.1610 -0.1607 -0.1367 -0.1329 -0.1323 -0.1302 0.2941 0.2950 0.2956 0.2975 0.2986 0.2989 0.3001 0.3034 0.3310 0.3313 0.3336 0.3341 6.7171 6.7178 7.7786 7.7840 9.6337 9.6392 10.3121 10.3559 10.7106 10.7283 11.1098 11.1286 11.4046 11.4605 11.5482 11.6113 11.9223 12.0494 12.1092 12.1375 12.3706 12.4312 12.4635 12.5208 12.7363 12.7779 12.9909 13.0209 13.1585 13.2079 13.3732 13.4205 13.5069 13.5287 13.7196 13.7480 13.8476 13.8776 14.2918 14.3392 14.3942 14.4182 14.4966 14.5366 14.8423 14.9220 15.0526 15.1506 15.4235 15.5083 16.0493 16.1164 16.4757 16.6028 16.7742 16.8953 17.1395 17.2585 17.3248 17.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8667 ( 6553 PWs) bands (ev): -47.5754 -47.5754 -47.5747 -47.5747 -47.5746 -47.5746 -47.0276 -47.0276 -47.0053 -47.0053 -47.0053 -47.0053 -21.9063 -21.9060 -21.9055 -21.9054 -21.9021 -21.9021 -21.4307 -21.4283 -21.4282 -21.4267 -21.3574 -21.3574 -14.2794 -14.2760 -14.2623 -14.2595 -14.2265 -14.2205 -14.2097 -14.2037 -14.2015 -14.1920 -14.1777 -14.1736 -13.9075 -13.8978 -13.7836 -13.7799 -13.7638 -13.7548 -13.7183 -13.7061 -13.6241 -13.6233 -13.5403 -13.5325 -0.1622 -0.1621 -0.1534 -0.1534 -0.1403 -0.1368 -0.1318 -0.1303 0.2814 0.2840 0.2905 0.2926 0.3138 0.3139 0.3177 0.3179 0.3308 0.3309 0.3379 0.3380 7.7538 7.7545 8.2451 8.2484 10.3347 10.3479 10.7560 10.7880 10.9437 11.0112 11.1079 11.1373 11.2648 11.2967 11.6095 11.6658 11.8412 11.9076 12.2652 12.3071 12.3557 12.3934 12.5607 12.5792 12.7944 12.8172 12.9332 12.9531 13.0377 13.0970 13.2344 13.2729 13.4268 13.4539 13.6165 13.6385 13.8185 13.8620 14.0416 14.0853 14.0946 14.1256 14.1636 14.1993 14.3305 14.4331 14.7024 14.7671 15.3285 15.3826 15.6601 15.7592 16.3559 16.4257 16.5563 16.6181 17.3209 17.3599 17.6774 17.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9761 0.6227 0.4547 0.0784 0.0052 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-1.1555 ( 6546 PWs) bands (ev): -47.5738 -47.5738 -47.5733 -47.5733 -47.5732 -47.5732 -47.0260 -47.0260 -47.0039 -47.0039 -47.0039 -47.0039 -21.9114 -21.9113 -21.9107 -21.9105 -21.9060 -21.9060 -21.4352 -21.4351 -21.4332 -21.4332 -21.3661 -21.3661 -14.2965 -14.2958 -14.2724 -14.2703 -14.2455 -14.2416 -14.2200 -14.2174 -14.2025 -14.1974 -14.1725 -14.1690 -13.9046 -13.9021 -13.8158 -13.8117 -13.7778 -13.7770 -13.7298 -13.7279 -13.6388 -13.6376 -13.5387 -13.5382 -0.1624 -0.1623 -0.1509 -0.1509 -0.1404 -0.1403 -0.1308 -0.1308 0.2772 0.2772 0.2878 0.2878 0.3220 0.3221 0.3267 0.3267 0.3303 0.3303 0.3398 0.3398 8.4903 8.4937 8.5926 8.5960 10.0210 10.0229 10.7310 10.7392 11.0048 11.0258 11.0890 11.1011 11.1960 11.2015 11.6835 11.6836 11.6985 11.7465 12.2133 12.2185 12.3304 12.4154 12.7563 12.7788 12.9097 12.9481 13.0047 13.0247 13.1521 13.2239 13.2559 13.2754 13.3327 13.3954 13.4190 13.4800 13.7763 13.7855 14.0749 14.0855 14.1427 14.1824 14.2013 14.2117 14.3175 14.3230 14.3719 14.3921 15.6216 15.6415 15.8497 15.8870 15.9859 15.9921 16.0699 16.1333 17.3809 17.4335 17.8055 17.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7794 0.6197 0.0238 0.0013 0.0003 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 k = 0.0000-0.5774 0.0000 ( 6512 PWs) bands (ev): -47.5839 -47.5839 -47.5838 -47.5838 -47.5832 -47.5832 -47.0369 -47.0369 -47.0130 -47.0130 -47.0127 -47.0127 -21.8813 -21.8813 -21.8755 -21.8755 -21.8747 -21.8747 -21.3979 -21.3979 -21.3894 -21.3894 -21.3114 -21.3114 -14.2840 -14.2840 -14.2532 -14.2532 -14.2461 -14.2461 -14.1127 -14.1127 -14.0535 -14.0535 -14.0409 -14.0409 -13.8927 -13.8927 -13.7328 -13.7328 -13.5714 -13.5714 -13.5603 -13.5603 -13.5213 -13.5213 -13.5126 -13.5126 -0.1746 -0.1746 -0.1716 -0.1716 -0.1328 -0.1328 -0.1292 -0.1292 0.2734 0.2734 0.2764 0.2764 0.3139 0.3139 0.3178 0.3178 0.3282 0.3282 0.3313 0.3313 6.2586 6.2586 6.6858 6.6858 8.4830 8.4830 9.2281 9.2281 10.3959 10.3959 10.4726 10.4726 11.0817 11.0817 11.3714 11.3714 11.6168 11.6168 12.1184 12.1184 12.1631 12.1631 12.2044 12.2044 12.6566 12.6566 13.2476 13.2476 13.3112 13.3112 13.6600 13.6600 13.8686 13.8686 15.3055 15.3055 15.3229 15.3229 15.3738 15.3738 15.4436 15.4436 15.6944 15.6944 15.8976 15.8976 16.0092 16.0092 16.0758 16.0758 16.1298 16.1298 16.3096 16.3096 16.4599 16.4599 16.5742 16.5743 16.7154 16.7155 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 k = 0.0000-0.5774 0.2889 ( 6536 PWs) bands (ev): -47.5824 -47.5824 -47.5823 -47.5823 -47.5818 -47.5818 -47.0353 -47.0353 -47.0117 -47.0117 -47.0114 -47.0114 -21.8857 -21.8854 -21.8802 -21.8801 -21.8800 -21.8797 -21.4035 -21.4028 -21.3978 -21.3941 -21.3194 -21.3193 -14.2802 -14.2681 -14.2538 -14.2484 -14.2469 -14.2343 -14.1321 -14.1316 -14.0901 -14.0805 -14.0740 -14.0607 -13.9016 -13.8915 -13.7405 -13.7387 -13.6106 -13.5982 -13.5771 -13.5731 -13.5422 -13.5365 -13.5356 -13.5279 -0.1708 -0.1702 -0.1684 -0.1683 -0.1332 -0.1327 -0.1309 -0.1292 0.2791 0.2801 0.2816 0.2823 0.3086 0.3093 0.3117 0.3129 0.3295 0.3295 0.3315 0.3324 6.4714 6.4767 6.8799 6.8900 8.6978 8.7051 9.4737 9.5123 10.5627 10.5885 10.6514 10.6580 11.2608 11.2680 11.5920 11.6112 11.7403 11.7900 12.0901 12.0982 12.1536 12.1567 12.3157 12.3547 12.7540 12.7619 13.1105 13.1289 13.2847 13.3189 13.5624 13.5851 13.8973 13.9013 14.6276 14.6540 14.7278 14.7421 14.7906 14.8209 14.9704 14.9844 15.1644 15.1737 15.4988 15.5046 15.5838 15.6741 16.0255 16.0453 16.0715 16.1624 16.5111 16.5431 16.7057 16.7614 16.7617 16.8174 16.9421 16.9850 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 k = 0.0000-0.5774 0.5778 ( 6562 PWs) bands (ev): -47.5788 -47.5788 -47.5786 -47.5786 -47.5782 -47.5782 -47.0314 -47.0314 -47.0085 -47.0085 -47.0083 -47.0083 -21.8958 -21.8956 -21.8925 -21.8923 -21.8914 -21.8914 -21.4166 -21.4152 -21.4140 -21.4092 -21.3389 -21.3387 -14.2603 -14.2524 -14.2455 -14.2454 -14.2406 -14.2225 -14.1813 -14.1719 -14.1565 -14.1479 -14.1398 -14.1256 -13.9084 -13.9000 -13.7578 -13.7532 -13.6973 -13.6812 -13.6433 -13.6337 -13.5878 -13.5873 -13.5359 -13.5313 -0.1632 -0.1631 -0.1622 -0.1614 -0.1355 -0.1335 -0.1319 -0.1308 0.2947 0.2957 0.2957 0.2970 0.2973 0.2986 0.3008 0.3021 0.3319 0.3320 0.3327 0.3339 7.0785 7.0858 7.4082 7.4227 9.2821 9.2826 10.1458 10.1884 10.9422 10.9766 11.0847 11.0912 11.5961 11.6152 11.8251 11.8666 11.9409 11.9677 12.0637 12.0941 12.2029 12.2322 12.4696 12.5176 12.8606 12.9211 12.9982 13.0895 13.2561 13.3470 13.4030 13.4221 13.5290 13.5847 13.6733 13.6756 14.0739 14.1023 14.1600 14.1642 14.2002 14.2280 14.6159 14.6587 14.7479 14.8376 15.3897 15.4065 15.7894 15.8856 15.9362 16.0088 16.4331 16.4940 16.4956 16.5298 17.2478 17.3199 17.3216 17.4239 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 0.7917 0.3205 0.0068 0.0050 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8667 ( 6560 PWs) bands (ev): -47.5752 -47.5752 -47.5749 -47.5749 -47.5747 -47.5747 -47.0276 -47.0276 -47.0053 -47.0053 -47.0053 -47.0053 -21.9063 -21.9061 -21.9046 -21.9044 -21.9030 -21.9030 -21.4303 -21.4278 -21.4278 -21.4260 -21.3586 -21.3585 -14.2702 -14.2605 -14.2493 -14.2428 -14.2370 -14.2361 -14.2181 -14.2125 -14.2098 -14.1847 -14.1809 -14.1762 -13.9194 -13.8999 -13.7840 -13.7765 -13.7738 -13.7618 -13.7095 -13.6932 -13.6312 -13.6305 -13.5299 -13.5273 -0.1601 -0.1598 -0.1561 -0.1558 -0.1380 -0.1360 -0.1326 -0.1325 0.2837 0.2851 0.2892 0.2898 0.3148 0.3154 0.3165 0.3173 0.3323 0.3328 0.3358 0.3363 7.9640 7.9676 8.0829 8.0919 10.0073 10.0174 10.7143 10.7362 10.8808 10.9382 11.2937 11.3666 11.4195 11.4402 11.6077 11.6536 11.9763 12.0790 12.1872 12.1889 12.2892 12.3254 12.5904 12.6042 12.6555 12.7492 12.8486 12.8915 13.1976 13.2954 13.3912 13.4520 13.4897 13.5019 13.6084 13.6306 13.7724 13.7748 13.8683 13.9157 13.9589 13.9623 14.0375 14.0652 14.2137 14.2817 14.8229 14.8714 15.9210 16.0319 16.0945 16.1732 16.4374 16.4629 16.5615 16.5963 17.2561 17.3003 17.5761 17.5977 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 0.9999 0.9999 0.9822 0.8782 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 k = 0.0000-0.5774-1.1555 ( 6588 PWs) bands (ev): -47.5737 -47.5737 -47.5735 -47.5735 -47.5732 -47.5732 -47.0260 -47.0260 -47.0040 -47.0040 -47.0040 -47.0040 -21.9111 -21.9111 -21.9093 -21.9093 -21.9080 -21.9080 -21.4349 -21.4349 -21.4331 -21.4331 -21.3670 -21.3670 -14.2768 -14.2768 -14.2695 -14.2695 -14.2469 -14.2469 -14.2193 -14.2193 -14.2062 -14.2062 -14.1814 -14.1814 -13.9102 -13.9102 -13.8127 -13.8127 -13.7819 -13.7819 -13.7232 -13.7232 -13.6469 -13.6469 -13.5268 -13.5268 -0.1595 -0.1595 -0.1542 -0.1542 -0.1380 -0.1380 -0.1333 -0.1333 0.2799 0.2799 0.2847 0.2847 0.3232 0.3232 0.3254 0.3254 0.3326 0.3326 0.3371 0.3371 8.4657 8.4657 8.6308 8.6308 10.1941 10.1941 10.5434 10.5434 10.6732 10.6732 11.0112 11.0112 11.5131 11.5131 11.6337 11.6337 12.1098 12.1098 12.1458 12.1458 12.5935 12.5935 12.7874 12.7874 12.8136 12.8136 12.9084 12.9084 13.0962 13.0962 13.3405 13.3405 13.4234 13.4234 13.5014 13.5014 13.7178 13.7178 13.8050 13.8050 13.8753 13.8753 13.9471 13.9471 14.2118 14.2118 14.3036 14.3036 16.1048 16.1048 16.3220 16.3220 16.4741 16.4741 16.5900 16.5900 17.3699 17.3699 17.7758 17.7758 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 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 k = 0.2500 0.4330-0.0000 ( 6514 PWs) bands (ev): -47.5841 -47.5841 -47.5835 -47.5835 -47.5834 -47.5834 -47.0368 -47.0368 -47.0129 -47.0129 -47.0128 -47.0128 -21.8813 -21.8813 -21.8753 -21.8753 -21.8749 -21.8749 -21.3975 -21.3975 -21.3899 -21.3899 -21.3113 -21.3113 -14.2829 -14.2829 -14.2515 -14.2515 -14.2488 -14.2488 -14.1128 -14.1128 -14.0541 -14.0541 -14.0431 -14.0431 -13.8863 -13.8863 -13.7364 -13.7364 -13.5819 -13.5819 -13.5485 -13.5485 -13.5213 -13.5213 -13.5139 -13.5139 -0.1746 -0.1746 -0.1716 -0.1716 -0.1329 -0.1329 -0.1291 -0.1291 0.2735 0.2735 0.2764 0.2764 0.3139 0.3139 0.3178 0.3178 0.3281 0.3281 0.3314 0.3314 6.1930 6.1930 6.8317 6.8317 8.1779 8.1779 9.8907 9.8907 9.9203 9.9203 10.4437 10.4437 11.0723 11.0723 11.4435 11.4435 11.5742 11.5742 12.1300 12.1300 12.1581 12.1581 12.2844 12.2844 12.8150 12.8150 13.0079 13.0079 13.2040 13.2040 13.8197 13.8197 13.8720 13.8720 15.2512 15.2512 15.3444 15.3444 15.3957 15.3957 15.4844 15.4844 15.6421 15.6421 15.8308 15.8308 15.9619 15.9619 16.0307 16.0307 16.1833 16.1833 16.4015 16.4015 16.5122 16.5122 16.5954 16.5955 16.6903 16.6903 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 k = 0.2500 0.4330 0.2889 ( 6542 PWs) bands (ev): -47.5826 -47.5826 -47.5820 -47.5820 -47.5819 -47.5819 -47.0353 -47.0353 -47.0116 -47.0116 -47.0115 -47.0115 -21.8856 -21.8855 -21.8802 -21.8802 -21.8801 -21.8798 -21.4028 -21.4027 -21.3984 -21.3945 -21.3193 -21.3193 -14.2792 -14.2675 -14.2518 -14.2488 -14.2465 -14.2382 -14.1328 -14.1315 -14.0842 -14.0790 -14.0784 -14.0664 -13.8944 -13.8912 -13.7429 -13.7399 -13.6137 -13.6073 -13.5695 -13.5673 -13.5391 -13.5385 -13.5350 -13.5316 -0.1707 -0.1704 -0.1685 -0.1683 -0.1332 -0.1328 -0.1309 -0.1291 0.2793 0.2798 0.2818 0.2821 0.3086 0.3092 0.3115 0.3129 0.3294 0.3295 0.3319 0.3321 6.4146 6.4168 7.0054 7.0115 8.4402 8.4435 10.0823 10.0952 10.1307 10.1426 10.6145 10.6371 11.2941 11.2997 11.6020 11.6416 11.7092 11.7594 12.0619 12.1073 12.1516 12.1963 12.4307 12.4533 12.7906 12.8546 12.9924 13.0360 13.1574 13.1776 13.7253 13.7302 13.8608 13.8703 14.5489 14.5621 14.7171 14.7187 14.8452 14.8575 15.0509 15.0812 15.0950 15.1348 15.4627 15.4905 15.6517 15.6817 15.9204 15.9683 16.1469 16.1715 16.5652 16.5652 16.7154 16.7193 16.8527 16.8760 16.9121 16.9889 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 k = 0.2500 0.4330 0.5778 ( 6562 PWs) bands (ev): -47.5789 -47.5789 -47.5785 -47.5785 -47.5783 -47.5783 -47.0314 -47.0314 -47.0085 -47.0085 -47.0084 -47.0084 -21.8957 -21.8956 -21.8924 -21.8922 -21.8917 -21.8915 -21.4157 -21.4153 -21.4145 -21.4094 -21.3389 -21.3388 -14.2599 -14.2532 -14.2457 -14.2428 -14.2400 -14.2263 -14.1795 -14.1731 -14.1570 -14.1459 -14.1387 -14.1273 -13.9066 -13.9020 -13.7573 -13.7521 -13.6974 -13.6840 -13.6424 -13.6350 -13.5870 -13.5848 -13.5365 -13.5323 -0.1632 -0.1631 -0.1620 -0.1615 -0.1355 -0.1335 -0.1320 -0.1308 0.2946 0.2955 0.2964 0.2966 0.2979 0.2982 0.3007 0.3022 0.3318 0.3320 0.3332 0.3336 7.0385 7.0417 7.4862 7.4946 9.1351 9.1419 10.5348 10.5448 10.6365 10.6833 11.0490 11.0676 11.6871 11.6944 11.7829 11.8044 11.8794 11.9818 12.0749 12.1688 12.2211 12.2713 12.6076 12.6210 12.7873 12.8687 13.0164 13.0342 13.1346 13.1690 13.4026 13.4716 13.5622 13.5744 13.8166 13.8295 13.9403 13.9494 14.2376 14.2444 14.3735 14.3967 14.4738 14.5454 14.6212 14.6288 15.4061 15.4116 15.8129 15.8525 16.0266 16.0920 16.4641 16.5165 16.6884 16.7193 17.1278 17.1279 17.2601 17.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8667 ( 6567 PWs) bands (ev): -47.5752 -47.5752 -47.5749 -47.5749 -47.5747 -47.5747 -47.0276 -47.0276 -47.0053 -47.0053 -47.0053 -47.0053 -21.9063 -21.9062 -21.9046 -21.9046 -21.9031 -21.9031 -21.4303 -21.4280 -21.4277 -21.4261 -21.3586 -21.3585 -14.2683 -14.2632 -14.2519 -14.2451 -14.2336 -14.2332 -14.2167 -14.2117 -14.2106 -14.1868 -14.1795 -14.1779 -13.9147 -13.9056 -13.7834 -13.7770 -13.7671 -13.7661 -13.7084 -13.6977 -13.6303 -13.6291 -13.5299 -13.5278 -0.1600 -0.1599 -0.1560 -0.1559 -0.1379 -0.1360 -0.1327 -0.1325 0.2837 0.2851 0.2891 0.2899 0.3148 0.3152 0.3168 0.3170 0.3325 0.3327 0.3358 0.3360 7.9344 7.9361 8.1236 8.1288 9.9877 9.9970 10.7770 10.7963 10.8179 10.8347 11.2062 11.2461 11.5678 11.5722 11.6302 11.6596 11.9914 12.0262 12.2001 12.2539 12.2797 12.2852 12.5981 12.6258 12.7376 12.7900 12.8025 12.8826 13.0990 13.1365 13.4141 13.4788 13.5463 13.5807 13.6997 13.7105 13.7749 13.8198 13.8694 13.8794 13.9506 13.9826 14.0155 14.0580 14.0865 14.1606 14.8248 14.8430 15.9155 15.9697 16.0883 16.1428 16.4831 16.5089 16.6638 16.6753 17.1945 17.2142 17.7048 17.7179 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 0.9997 0.9964 0.9246 0.6023 0.0065 0.0000 0.0000 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 0.4330-1.1555 ( 6582 PWs) bands (ev): -47.5737 -47.5737 -47.5735 -47.5735 -47.5732 -47.5732 -47.0260 -47.0260 -47.0040 -47.0040 -47.0040 -47.0040 -21.9109 -21.9109 -21.9098 -21.9098 -21.9077 -21.9077 -21.4348 -21.4348 -21.4331 -21.4331 -21.3669 -21.3669 -14.2793 -14.2793 -14.2650 -14.2650 -14.2499 -14.2499 -14.2184 -14.2184 -14.2035 -14.2035 -14.1842 -14.1842 -13.9098 -13.9098 -13.8117 -13.8117 -13.7826 -13.7826 -13.7240 -13.7240 -13.6465 -13.6465 -13.5268 -13.5268 -0.1594 -0.1594 -0.1543 -0.1543 -0.1378 -0.1378 -0.1334 -0.1334 0.2799 0.2799 0.2847 0.2847 0.3232 0.3232 0.3254 0.3254 0.3327 0.3327 0.3371 0.3371 8.5009 8.5009 8.5903 8.5903 10.2096 10.2096 10.5413 10.5413 10.6628 10.6628 10.9947 10.9947 11.5184 11.5184 11.6842 11.6842 12.0362 12.0362 12.2357 12.2357 12.5309 12.5309 12.7512 12.7512 12.7905 12.7905 12.9045 12.9045 13.0590 13.0590 13.3858 13.3858 13.5368 13.5368 13.5726 13.5726 13.6542 13.6542 13.7502 13.7502 13.9174 13.9174 14.0221 14.0221 14.1538 14.1538 14.2519 14.2519 16.1699 16.1699 16.3217 16.3217 16.3379 16.3379 16.5794 16.5794 17.3196 17.3196 17.9636 17.9638 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 0.9942 0.9942 0.0106 0.0106 0.0000 0.0000 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 14.0921 ev ! total energy = -1154.44446516 Ry Harris-Foulkes estimate = -1154.44446515 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.49831777 Ry hartree contribution = 215.93798888 Ry xc contribution = -367.51575649 Ry ewald contribution = -711.36793005 Ry smearing contrib. (-TS) = -0.00044974 Ry convergence has been achieved in 13 iterations Writing output data file Hf6Ga2Fe.save init_run : 12.52s CPU 31.45s WALL ( 1 calls) electrons : 398.62s CPU 407.58s WALL ( 1 calls) Called by init_run: wfcinit : 9.68s CPU 10.48s WALL ( 1 calls) potinit : 0.38s CPU 2.32s WALL ( 1 calls) Called by electrons: c_bands : 350.08s CPU 355.71s WALL ( 13 calls) sum_band : 38.99s CPU 40.21s WALL ( 13 calls) v_of_rho : 0.32s CPU 1.36s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.30s CPU 0.94s WALL ( 14 calls) newd : 8.99s CPU 9.55s WALL ( 14 calls) mix_rho : 0.71s CPU 1.70s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.41s WALL ( 540 calls) cegterg : 340.86s CPU 345.85s WALL ( 260 calls) Called by sum_band: sum_band:bec : 5.80s CPU 5.88s WALL ( 260 calls) addusdens : 2.84s CPU 2.89s WALL ( 13 calls) Called by *egterg: h_psi : 139.83s CPU 141.30s WALL ( 1159 calls) s_psi : 23.10s CPU 23.31s WALL ( 1159 calls) g_psi : 0.20s CPU 0.19s WALL ( 879 calls) cdiaghg : 128.03s CPU 128.34s WALL ( 1139 calls) cegterg:over : 25.27s CPU 25.09s WALL ( 879 calls) cegterg:upda : 6.49s CPU 6.57s WALL ( 879 calls) cegterg:last : 3.55s CPU 3.54s WALL ( 260 calls) Called by h_psi: h_psi:vloc : 98.56s CPU 99.34s WALL ( 1159 calls) h_psi:vnl : 40.98s CPU 41.57s WALL ( 1159 calls) add_vuspsi : 17.04s CPU 17.60s WALL ( 1159 calls) General routines calbec : 33.06s CPU 33.04s WALL ( 1419 calls) fft : 0.71s CPU 2.74s WALL ( 418 calls) ffts : 0.09s CPU 0.08s WALL ( 108 calls) fftw : 112.41s CPU 113.19s WALL ( 399020 calls) interpolate : 0.18s CPU 0.20s WALL ( 108 calls) Parallel routines fft_scatter : 69.57s CPU 69.60s WALL ( 399546 calls) PWSCF : 7m 2.89s CPU 8m 5.32s WALL This run was terminated on: 2:22:52 16Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=