Program PWSCF v.5.1.1 starts on 2Jan2016 at 8:20:22 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 72 42 12 2924 1314 196 Max 73 43 13 2929 1343 199 Sum 3463 2053 583 140503 63755 9475 bravais-lattice index = 14 lattice parameter (alat) = 12.4527 a.u. unit-cell volume = 1419.1158 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 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)= 12.452727 celldm(2)= 1.000000 celldm(3)= 0.848582 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 0.848582 ) 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 1.178437 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) B 3.00 10.81100 B( 1.00) Ir 9.00 192.21700 Ir( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2946092), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5892183), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2946092), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5892183), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2946092), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5892183), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2946092), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5892183), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 140503 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 63755 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 352, 156) NL pseudopotentials 1.08 Mb ( 176, 402) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2926) G-vector shells 0.01 Mb ( 1388) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.35 Mb ( 352, 624) Each subspace H/S matrix 5.94 Mb ( 624, 624) Each matrix 1.91 Mb ( 402, 2, 156) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 129.99303, renormalised to 130.00000 Starting wfc are 214 randomized atomic wfcs total cpu time spent up to now is 48.4 secs per-process dynamical memory: 63.8 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 73.0 secs total energy = -1153.29409046 Ry Harris-Foulkes estimate = -1153.94308149 Ry estimated scf accuracy < 1.42032060 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 108.7 secs total energy = -1153.65942105 Ry Harris-Foulkes estimate = -1153.78019938 Ry estimated scf accuracy < 0.40987650 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs total energy = -1153.69576666 Ry Harris-Foulkes estimate = -1153.70996645 Ry estimated scf accuracy < 0.04539955 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 4.5 total cpu time spent up to now is 165.1 secs total energy = -1153.70079603 Ry Harris-Foulkes estimate = -1153.70402873 Ry estimated scf accuracy < 0.01039928 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 194.4 secs total energy = -1153.70247938 Ry Harris-Foulkes estimate = -1153.70249519 Ry estimated scf accuracy < 0.00088484 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 3.4 total cpu time spent up to now is 221.4 secs total energy = -1153.70255626 Ry Harris-Foulkes estimate = -1153.70261039 Ry estimated scf accuracy < 0.00026166 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 3.2 total cpu time spent up to now is 246.1 secs total energy = -1153.70260676 Ry Harris-Foulkes estimate = -1153.70260613 Ry estimated scf accuracy < 0.00001413 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 5.1 total cpu time spent up to now is 296.3 secs total energy = -1153.70261886 Ry Harris-Foulkes estimate = -1153.70262019 Ry estimated scf accuracy < 0.00000490 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 321.8 secs total energy = -1153.70261979 Ry Harris-Foulkes estimate = -1153.70261991 Ry estimated scf accuracy < 0.00000052 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 3.6 total cpu time spent up to now is 351.6 secs total energy = -1153.70261995 Ry Harris-Foulkes estimate = -1153.70261994 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 2.8 total cpu time spent up to now is 377.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7949 PWs) bands (ev): -6.5231 -6.5231 -6.4966 -6.4966 -6.4938 -6.4938 -6.4624 -6.4624 -6.4594 -6.4594 -6.4588 -6.4588 -6.2330 -6.2330 -6.2293 -6.2293 -6.2101 -6.2101 -6.1984 -6.1984 -5.5170 -5.5170 -5.4780 -5.4780 -5.4765 -5.4765 -5.4681 -5.4681 -5.4526 -5.4526 -5.4490 -5.4490 -5.4351 -5.4351 -5.4122 -5.4122 -5.4118 -5.4118 -5.1954 -5.1954 -5.1936 -5.1936 -5.1888 -5.1888 -5.1794 -5.1794 -5.1728 -5.1728 -5.1531 -5.1531 3.2366 3.2366 6.7037 6.7037 6.9823 6.9823 7.0575 7.0575 7.1999 7.1999 7.9035 7.9035 8.0572 8.0572 8.1620 8.1620 8.2270 8.2270 8.7234 8.7234 10.0800 10.0800 10.2486 10.2486 10.4583 10.4583 10.6020 10.6020 10.6515 10.6515 11.0176 11.0176 11.0951 11.0951 11.6256 11.6256 11.6500 11.6500 11.9676 11.9676 12.0549 12.0549 12.2268 12.2268 12.3087 12.3087 12.3308 12.3308 12.5669 12.5669 12.6222 12.6222 12.7681 12.7681 12.9976 12.9976 13.8509 13.8509 14.0680 14.0680 14.0997 14.0997 14.2185 14.2185 14.3905 14.3905 14.6784 14.6784 14.7133 14.7133 15.0397 15.0397 15.0402 15.0402 15.0410 15.0410 15.1853 15.1853 15.6213 15.6213 16.1646 16.1646 16.9170 16.9170 17.1930 17.1930 17.2694 17.2694 17.6546 17.6546 18.2379 18.2379 18.2503 18.2503 18.3404 18.3404 18.5498 18.5498 19.1370 19.1370 19.5757 19.5757 19.6661 19.6661 19.7462 19.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2946 ( 8009 PWs) bands (ev): -6.5231 -6.5226 -6.4956 -6.4956 -6.4941 -6.4941 -6.4633 -6.4633 -6.4590 -6.4584 -6.4584 -6.4578 -6.2318 -6.2318 -6.2312 -6.2312 -6.2096 -6.2096 -6.1991 -6.1972 -5.5171 -5.5171 -5.4793 -5.4793 -5.4767 -5.4761 -5.4700 -5.4700 -5.4527 -5.4527 -5.4475 -5.4463 -5.4334 -5.4334 -5.4166 -5.4123 -5.4085 -5.4085 -5.1973 -5.1973 -5.1930 -5.1889 -5.1860 -5.1860 -5.1843 -5.1830 -5.1729 -5.1729 -5.1535 -5.1535 3.5311 3.5311 6.1582 6.1582 6.9915 6.9915 7.1070 7.1236 7.2691 7.2691 7.3211 7.3211 8.2179 8.2179 8.5942 8.6077 8.6753 8.6753 9.3165 9.3165 10.1711 10.2043 10.3071 10.3071 10.4069 10.4069 10.5308 10.5308 11.2050 11.2579 11.3030 11.3030 11.3818 11.3818 11.4319 11.5310 11.5310 11.6385 11.7069 11.7069 11.8348 11.9955 11.9955 12.0905 12.1022 12.1022 12.1221 12.3508 12.5725 12.5893 12.5893 12.6829 12.7584 12.7584 12.9652 12.9652 13.1303 13.4686 13.4710 13.5085 13.5085 13.5878 13.5878 13.9265 14.2164 14.2164 14.3587 14.5095 14.5095 14.5418 14.6222 14.7157 14.7157 14.8669 15.0178 15.0178 15.1946 15.2609 15.2609 15.3411 16.2523 16.2523 16.4684 16.4684 16.6665 16.6781 16.7395 16.7395 16.9471 16.9471 19.0218 19.0218 19.1182 19.2894 19.2894 19.3981 19.5801 19.5801 19.6456 19.6456 20.1669 20.1669 20.1832 20.3889 20.9962 21.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5892 ( 7968 PWs) bands (ev): -6.5226 -6.5226 -6.4946 -6.4946 -6.4945 -6.4945 -6.4643 -6.4643 -6.4580 -6.4580 -6.4574 -6.4574 -6.2331 -6.2331 -6.2306 -6.2306 -6.2091 -6.2091 -6.1980 -6.1980 -5.5172 -5.5172 -5.4794 -5.4794 -5.4763 -5.4763 -5.4727 -5.4727 -5.4534 -5.4534 -5.4448 -5.4448 -5.4316 -5.4316 -5.4167 -5.4167 -5.4053 -5.4053 -5.1994 -5.1994 -5.1899 -5.1899 -5.1865 -5.1865 -5.1829 -5.1829 -5.1731 -5.1731 -5.1538 -5.1538 4.0262 4.0262 5.3014 5.3014 7.0518 7.0518 7.1694 7.1694 7.2096 7.2096 7.3315 7.3315 8.4352 8.4352 9.4313 9.4313 9.5432 9.5432 9.7689 9.7689 9.9519 9.9519 10.1621 10.1621 10.1644 10.1644 10.4163 10.4163 10.7799 10.7799 10.9319 10.9319 11.6638 11.6638 11.7377 11.7377 11.7405 11.7405 11.8068 11.8068 11.9227 11.9227 12.0290 12.0290 12.1125 12.1125 12.1887 12.1887 12.2964 12.2964 12.6138 12.6138 12.7459 12.7459 12.7506 12.7506 12.9602 12.9602 13.2016 13.2016 13.3575 13.3575 13.5663 13.5663 14.0157 14.0157 14.0891 14.0891 14.1186 14.1186 14.2635 14.2635 14.2732 14.2732 14.3787 14.3787 15.6677 15.6677 15.7662 15.7662 15.8493 15.8493 16.0256 16.0256 16.3890 16.3890 16.9116 16.9116 17.3108 17.3108 17.5319 17.5319 20.3879 20.3879 20.4136 20.4136 20.6346 20.6346 20.8006 20.8006 20.8731 20.8731 20.9447 20.9447 20.9467 20.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7948 PWs) bands (ev): -6.5197 -6.5191 -6.5010 -6.4978 -6.4958 -6.4932 -6.4630 -6.4621 -6.4607 -6.4597 -6.4582 -6.4581 -6.2328 -6.2328 -6.2300 -6.2300 -6.2086 -6.2085 -6.1999 -6.1999 -5.5118 -5.5111 -5.4893 -5.4863 -5.4786 -5.4759 -5.4623 -5.4598 -5.4570 -5.4548 -5.4462 -5.4457 -5.4317 -5.4314 -5.4185 -5.4141 -5.4134 -5.4094 -5.1960 -5.1960 -5.1936 -5.1932 -5.1909 -5.1904 -5.1827 -5.1827 -5.1680 -5.1678 -5.1541 -5.1540 3.5236 3.5238 5.8757 5.8802 6.5592 6.5887 6.9671 6.9758 7.0440 7.0585 7.8749 7.8902 8.1111 8.1208 8.5208 8.5419 8.8554 8.8813 9.0617 9.1126 9.9414 9.9777 10.4130 10.4147 10.4734 10.4831 10.5577 10.5704 10.9709 10.9802 11.0217 11.0813 11.1458 11.1739 11.5200 11.5242 11.6576 11.6597 11.7058 11.7235 11.9480 11.9992 12.0335 12.0523 12.2658 12.3129 12.4213 12.6413 12.6841 12.6877 12.7826 12.8238 12.8947 13.0017 13.5337 13.5477 13.5861 13.6572 13.7726 13.8216 13.9097 13.9221 14.0751 14.0896 14.3698 14.3723 14.4439 14.4606 14.5081 14.5373 14.6226 14.6430 14.9161 15.0327 15.0385 15.0394 15.1116 15.1201 15.3457 15.7095 16.3862 16.4479 16.5320 16.7474 17.2859 17.3262 17.5495 17.5539 17.6979 17.7522 18.0903 18.1438 18.2067 18.2712 18.4419 18.4925 18.7337 18.8457 18.8821 18.9323 19.2809 19.3378 19.8420 19.9391 20.3464 20.5055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2946 ( 7962 PWs) bands (ev): -6.5196 -6.5188 -6.5006 -6.4971 -6.4960 -6.4930 -6.4635 -6.4628 -6.4603 -6.4592 -6.4579 -6.4576 -6.2324 -6.2321 -6.2312 -6.2311 -6.2081 -6.2080 -6.2004 -6.1988 -5.5120 -5.5113 -5.4901 -5.4872 -5.4788 -5.4767 -5.4643 -5.4607 -5.4564 -5.4528 -5.4457 -5.4451 -5.4310 -5.4293 -5.4195 -5.4156 -5.4110 -5.4078 -5.1973 -5.1965 -5.1932 -5.1911 -5.1888 -5.1876 -5.1864 -5.1848 -5.1684 -5.1675 -5.1547 -5.1540 3.8073 3.8079 6.0219 6.0314 6.3328 6.3384 6.8683 6.9458 7.1131 7.1950 7.4759 7.4961 7.9961 8.0373 8.9117 8.9738 8.9952 9.0260 9.4103 9.4492 10.0409 10.1153 10.4116 10.4653 10.5829 10.6192 10.6861 10.7013 10.9160 10.9585 11.1088 11.1734 11.2680 11.3629 11.4288 11.4400 11.5962 11.6170 11.6919 11.7772 11.8712 11.9151 11.9718 12.0148 12.1756 12.2265 12.3035 12.4324 12.4634 12.6616 12.7718 12.8435 12.9530 13.0334 13.1615 13.2056 13.2808 13.3516 13.4507 13.5055 13.5483 13.6164 13.6778 13.9674 14.1394 14.1844 14.2454 14.2672 14.3214 14.4241 14.5640 14.6195 14.6383 14.7830 14.8995 14.9204 15.0574 15.3018 15.4274 15.5882 16.1475 16.3621 16.6221 16.6796 16.7128 16.8091 17.3471 17.4308 17.8876 17.9836 18.3012 18.3462 18.4588 18.5526 18.8918 19.0147 19.1782 19.2925 19.4390 19.5138 19.8040 19.9221 20.0195 20.2684 20.5382 20.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5892 ( 7986 PWs) bands (ev): -6.5193 -6.5187 -6.5003 -6.4964 -6.4961 -6.4928 -6.4640 -6.4635 -6.4595 -6.4587 -6.4578 -6.4574 -6.2330 -6.2329 -6.2311 -6.2311 -6.2077 -6.2077 -6.1994 -6.1994 -5.5123 -5.5115 -5.4908 -5.4882 -5.4789 -5.4775 -5.4649 -5.4611 -5.4560 -5.4525 -5.4449 -5.4449 -5.4296 -5.4282 -5.4207 -5.4171 -5.4086 -5.4063 -5.1981 -5.1979 -5.1914 -5.1907 -5.1883 -5.1883 -5.1858 -5.1851 -5.1682 -5.1681 -5.1547 -5.1547 4.2681 4.2683 5.5595 5.5607 6.3133 6.3318 6.9552 7.0087 7.0823 7.0927 7.5901 7.6331 8.0118 8.0321 9.1063 9.1326 9.3236 9.3760 9.7181 9.7654 10.0501 10.1446 10.1889 10.3300 10.4764 10.4869 10.7994 10.8315 10.9521 10.9846 11.1830 11.2718 11.4594 11.4839 11.5830 11.7357 11.7500 11.8118 11.8168 11.8604 11.9184 11.9235 11.9913 12.0218 12.1047 12.1190 12.1593 12.1850 12.2228 12.2534 12.4172 12.4381 12.7506 12.7722 12.8768 12.8933 12.9859 13.0176 13.1855 13.2625 13.4968 13.5008 13.6831 13.7097 13.7367 13.8032 13.8733 13.9168 14.1779 14.1910 14.3233 14.3500 14.4149 14.5332 14.6805 14.7389 15.2232 15.4822 15.6307 15.7259 16.2231 16.2866 16.6638 16.6724 17.1063 17.1633 17.2176 17.2898 17.8855 17.8958 18.0166 18.0398 18.8810 19.0926 19.3413 19.3769 19.4764 19.6879 20.1458 20.2759 20.3195 20.4392 20.7731 20.8187 20.8578 20.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 k = 0.0000-0.5774 0.0000 ( 7966 PWs) bands (ev): -6.5133 -6.5133 -6.5047 -6.5047 -6.4953 -6.4953 -6.4629 -6.4629 -6.4601 -6.4601 -6.4579 -6.4579 -6.2323 -6.2323 -6.2310 -6.2310 -6.2061 -6.2061 -6.2023 -6.2023 -5.5023 -5.5023 -5.4943 -5.4943 -5.4840 -5.4840 -5.4624 -5.4624 -5.4485 -5.4485 -5.4436 -5.4436 -5.4287 -5.4287 -5.4217 -5.4217 -5.4115 -5.4115 -5.1966 -5.1966 -5.1929 -5.1929 -5.1917 -5.1917 -5.1862 -5.1862 -5.1626 -5.1626 -5.1564 -5.1564 4.0706 4.0706 4.9353 4.9353 6.3539 6.3539 6.7359 6.7359 7.0354 7.0354 8.2326 8.2326 8.3313 8.3313 8.3911 8.3911 9.2567 9.2567 9.5107 9.5107 9.7514 9.7514 10.3481 10.3481 10.6415 10.6415 10.7152 10.7152 10.8222 10.8222 11.0230 11.0230 11.1349 11.1349 11.4786 11.4786 11.6286 11.6286 11.9602 11.9602 11.9764 11.9764 12.2408 12.2408 12.2855 12.2855 12.5391 12.5391 12.7312 12.7312 12.9182 12.9182 13.2297 13.2297 13.2830 13.2830 13.4770 13.4770 13.8212 13.8212 13.9606 13.9606 14.0374 14.0374 14.1788 14.1788 14.3147 14.3147 14.5469 14.5469 14.6004 14.6004 14.6629 14.6629 15.0237 15.0237 15.0552 15.0552 15.1399 15.1399 16.6704 16.6704 17.0479 17.0479 17.1515 17.1515 17.2787 17.2787 17.3910 17.3910 17.5295 17.5295 18.4586 18.4586 18.5960 18.5960 18.7484 18.7484 19.1993 19.1993 19.9462 19.9462 20.2346 20.2346 20.6819 20.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2946 ( 7974 PWs) bands (ev): -6.5134 -6.5129 -6.5047 -6.5044 -6.4951 -6.4950 -6.4631 -6.4628 -6.4607 -6.4600 -6.4577 -6.4576 -6.2329 -6.2323 -6.2312 -6.2312 -6.2059 -6.2055 -6.2025 -6.2014 -5.5029 -5.5022 -5.4951 -5.4945 -5.4850 -5.4844 -5.4650 -5.4617 -5.4480 -5.4470 -5.4443 -5.4420 -5.4297 -5.4271 -5.4218 -5.4208 -5.4119 -5.4099 -5.1975 -5.1950 -5.1936 -5.1930 -5.1908 -5.1891 -5.1883 -5.1865 -5.1632 -5.1622 -5.1574 -5.1556 4.3166 4.3193 5.2067 5.2100 6.3179 6.3211 6.8005 6.8320 6.9501 6.9891 7.5871 7.5932 8.1765 8.2017 8.5962 8.6447 9.4993 9.5446 9.5978 9.6171 10.0212 10.0523 10.0591 10.1395 10.5846 10.5868 10.7200 10.7332 10.9534 11.0257 11.1405 11.1478 11.2617 11.2682 11.3779 11.4339 11.5506 11.6106 11.8976 11.9141 12.0000 12.0338 12.0961 12.1528 12.3269 12.3443 12.5432 12.5947 12.6413 12.7270 12.7843 12.8010 12.8802 12.9802 13.0221 13.1891 13.2600 13.2950 13.3221 13.4887 13.6655 13.8419 13.8812 13.9151 14.1303 14.1607 14.1840 14.2350 14.3648 14.3795 14.5056 14.5597 14.6394 14.6913 14.8336 14.8948 14.9539 15.1679 15.5934 15.7126 16.5979 16.6269 16.8375 16.9100 17.3469 17.3835 17.5098 17.5711 17.6900 17.7908 17.8374 17.9047 18.4029 18.4494 18.6664 18.7077 18.8542 18.9661 19.0126 19.0779 19.4147 19.5178 20.4530 20.4874 20.5328 20.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5892 ( 7980 PWs) bands (ev): -6.5130 -6.5130 -6.5044 -6.5044 -6.4948 -6.4948 -6.4630 -6.4630 -6.4602 -6.4602 -6.4578 -6.4578 -6.2325 -6.2325 -6.2318 -6.2318 -6.2053 -6.2053 -6.2017 -6.2017 -5.5028 -5.5028 -5.4952 -5.4952 -5.4853 -5.4853 -5.4640 -5.4640 -5.4469 -5.4469 -5.4423 -5.4423 -5.4287 -5.4287 -5.4210 -5.4210 -5.4103 -5.4103 -5.1958 -5.1958 -5.1924 -5.1924 -5.1901 -5.1901 -5.1877 -5.1877 -5.1630 -5.1630 -5.1568 -5.1568 4.6755 4.6755 5.6615 5.6615 5.9739 5.9739 6.7987 6.7987 6.8278 6.8278 7.5765 7.5765 7.6312 7.6312 9.1471 9.1471 9.4636 9.4636 9.7371 9.7371 10.0879 10.0879 10.4174 10.4174 10.4777 10.4777 10.6073 10.6073 10.9168 10.9168 11.4323 11.4323 11.5262 11.5262 11.7268 11.7268 11.7792 11.7792 11.8781 11.8781 11.9467 11.9467 12.0859 12.0859 12.2252 12.2252 12.3235 12.3235 12.3578 12.3578 12.5517 12.5517 12.6356 12.6356 12.9219 12.9219 12.9665 12.9665 13.3186 13.3186 13.4168 13.4168 13.5854 13.5854 13.7970 13.7970 13.9323 13.9323 14.2353 14.2353 14.3870 14.3870 14.4386 14.4386 14.5796 14.5796 15.9268 15.9268 16.0842 16.0842 16.8126 16.8126 16.9443 16.9443 17.5554 17.5554 17.7930 17.7930 18.2120 18.2120 18.3825 18.3825 18.6475 18.6475 19.0368 19.0368 19.2706 19.2706 19.3553 19.3553 19.4369 19.4369 19.5237 19.5237 19.8801 19.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8794 0.8794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7986 PWs) bands (ev): -6.5134 -6.5134 -6.5044 -6.5044 -6.4956 -6.4956 -6.4631 -6.4631 -6.4598 -6.4598 -6.4580 -6.4580 -6.2324 -6.2324 -6.2309 -6.2309 -6.2061 -6.2061 -6.2023 -6.2023 -5.5036 -5.5036 -5.4931 -5.4931 -5.4829 -5.4829 -5.4619 -5.4619 -5.4529 -5.4529 -5.4413 -5.4413 -5.4280 -5.4280 -5.4207 -5.4207 -5.4125 -5.4125 -5.1961 -5.1961 -5.1935 -5.1935 -5.1919 -5.1919 -5.1860 -5.1860 -5.1625 -5.1625 -5.1564 -5.1564 4.0105 4.0105 5.3073 5.3073 5.7366 5.7366 6.6261 6.6261 7.8159 7.8159 7.9195 7.9195 8.3423 8.3423 8.4050 8.4050 9.1245 9.1245 9.5646 9.5646 9.7691 9.7691 10.4464 10.4464 10.4674 10.4674 10.6371 10.6371 10.9240 10.9240 11.0727 11.0727 11.1679 11.1679 11.5401 11.5401 11.6831 11.6831 11.9538 11.9538 12.0573 12.0573 12.1751 12.1751 12.3988 12.3988 12.5024 12.5024 12.5613 12.5613 12.8832 12.8832 12.9959 12.9959 13.3363 13.3363 13.3941 13.3941 13.6345 13.6345 13.9602 13.9602 14.0591 14.0591 14.1149 14.1149 14.2011 14.2011 14.4815 14.4815 14.6408 14.6408 14.7317 14.7317 15.0327 15.0327 15.0993 15.0993 16.1087 16.1087 16.5202 16.5202 16.8867 16.8867 17.1220 17.1220 17.3597 17.3597 17.7188 17.7188 17.8435 17.8435 18.0174 18.0174 18.2669 18.2669 18.8090 18.8090 19.2950 19.2950 19.6496 19.6496 19.9723 19.9723 20.2491 20.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5449 0.5449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2946 ( 7955 PWs) bands (ev): -6.5134 -6.5130 -6.5043 -6.5041 -6.4954 -6.4954 -6.4633 -6.4629 -6.4603 -6.4596 -6.4579 -6.4577 -6.2327 -6.2324 -6.2318 -6.2307 -6.2060 -6.2055 -6.2025 -6.2014 -5.5042 -5.5035 -5.4941 -5.4931 -5.4837 -5.4833 -5.4626 -5.4625 -5.4543 -5.4515 -5.4409 -5.4398 -5.4278 -5.4276 -5.4204 -5.4201 -5.4128 -5.4110 -5.1976 -5.1947 -5.1939 -5.1924 -5.1908 -5.1901 -5.1876 -5.1869 -5.1629 -5.1624 -5.1569 -5.1562 4.2650 4.2666 5.5404 5.5481 5.9799 5.9859 6.3857 6.3863 7.4559 7.4665 7.7331 7.7456 8.0873 8.0945 8.7711 8.8168 9.1836 9.2120 9.6589 9.7031 9.8760 9.9242 10.1940 10.2179 10.6021 10.6392 10.7422 10.8178 10.9703 10.9740 11.1146 11.1318 11.2550 11.2720 11.3945 11.3987 11.5618 11.5739 11.8040 11.9312 12.0051 12.0118 12.1598 12.2191 12.2722 12.2962 12.4725 12.4802 12.6765 12.6902 12.8594 12.8787 13.0416 13.0750 13.1213 13.1879 13.2558 13.2772 13.3434 13.4494 13.6388 13.7439 13.8511 13.8741 14.0027 14.0208 14.1825 14.1952 14.2802 14.3428 14.5774 14.6173 14.6629 14.6926 14.8848 15.0267 15.3321 15.4037 15.5972 15.6655 16.1390 16.2835 16.8362 17.0252 17.0973 17.1460 17.4682 17.4973 17.9418 18.0225 18.0639 18.0783 18.4804 18.5335 18.5855 18.5958 19.1397 19.2115 19.2777 19.3956 19.6124 19.6399 20.1756 20.1892 20.2810 20.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5892 ( 7940 PWs) bands (ev): -6.5131 -6.5131 -6.5040 -6.5040 -6.4952 -6.4952 -6.4632 -6.4632 -6.4596 -6.4596 -6.4582 -6.4582 -6.2326 -6.2326 -6.2318 -6.2318 -6.2054 -6.2054 -6.2016 -6.2016 -5.5041 -5.5041 -5.4941 -5.4941 -5.4840 -5.4840 -5.4627 -5.4627 -5.4532 -5.4532 -5.4395 -5.4395 -5.4276 -5.4276 -5.4199 -5.4199 -5.4114 -5.4114 -5.1954 -5.1954 -5.1927 -5.1927 -5.1902 -5.1902 -5.1878 -5.1878 -5.1629 -5.1629 -5.1568 -5.1568 4.6428 4.6428 5.9221 5.9221 5.9371 5.9371 6.3422 6.3422 6.9757 6.9757 7.4799 7.4799 7.9514 7.9514 9.1890 9.1890 9.4290 9.4290 9.5238 9.5238 10.1133 10.1133 10.3064 10.3064 10.4516 10.4516 10.6925 10.6925 11.2370 11.2370 11.3652 11.3652 11.4472 11.4472 11.5121 11.5121 11.8022 11.8022 11.8687 11.8687 11.9392 11.9392 12.0274 12.0274 12.2395 12.2395 12.2586 12.2586 12.4771 12.4771 12.5947 12.5947 12.7370 12.7370 12.9448 12.9448 13.1013 13.1013 13.3169 13.3169 13.4442 13.4442 13.5754 13.5754 13.7762 13.7762 13.8253 13.8253 14.3255 14.3255 14.4003 14.4003 14.6406 14.6406 14.8042 14.8042 15.3683 15.3683 15.7573 15.7573 16.4016 16.4016 16.7503 16.7503 17.9116 17.9116 18.1287 18.1287 18.2073 18.2073 18.4830 18.4830 18.8944 18.8944 19.0655 19.0655 19.2730 19.2730 19.7569 19.7569 19.8599 19.8600 19.8999 19.8999 20.0802 20.0803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.1112 ev ! total energy = -1153.70261999 Ry Harris-Foulkes estimate = -1153.70261996 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.36625199 Ry hartree contribution = 186.67445444 Ry xc contribution = -388.12020026 Ry ewald contribution = -837.89034320 Ry smearing contrib. (-TS) = -0.00027899 Ry convergence has been achieved in 11 iterations Writing output data file Sn5xBIr3x2.save init_run : 12.96s CPU 24.59s WALL ( 1 calls) electrons : 323.18s CPU 329.46s WALL ( 1 calls) Called by init_run: wfcinit : 7.52s CPU 8.88s WALL ( 1 calls) potinit : 0.61s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 281.67s CPU 285.69s WALL ( 11 calls) sum_band : 29.04s CPU 29.44s WALL ( 11 calls) v_of_rho : 0.48s CPU 1.11s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.46s CPU 0.76s WALL ( 12 calls) newd : 12.67s CPU 12.87s WALL ( 12 calls) mix_rho : 0.33s CPU 1.36s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.35s WALL ( 276 calls) cegterg : 274.77s CPU 278.68s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.59s CPU 4.63s WALL ( 132 calls) addusdens : 4.19s CPU 4.19s WALL ( 11 calls) Called by *egterg: h_psi : 92.60s CPU 94.08s WALL ( 610 calls) s_psi : 21.19s CPU 21.31s WALL ( 610 calls) g_psi : 0.16s CPU 0.17s WALL ( 466 calls) cdiaghg : 118.46s CPU 118.58s WALL ( 598 calls) cegterg:over : 21.10s CPU 21.12s WALL ( 466 calls) cegterg:upda : 6.65s CPU 6.67s WALL ( 466 calls) cegterg:last : 4.08s CPU 4.09s WALL ( 141 calls) Called by h_psi: h_psi:vloc : 54.70s CPU 55.23s WALL ( 610 calls) h_psi:vnl : 37.66s CPU 38.56s WALL ( 610 calls) add_vuspsi : 16.12s CPU 16.51s WALL ( 610 calls) General routines calbec : 29.17s CPU 29.71s WALL ( 742 calls) fft : 1.10s CPU 2.49s WALL ( 356 calls) ffts : 0.11s CPU 0.10s WALL ( 92 calls) fftw : 60.14s CPU 61.05s WALL ( 264632 calls) interpolate : 0.26s CPU 0.30s WALL ( 92 calls) Parallel routines fft_scatter : 38.64s CPU 38.67s WALL ( 265080 calls) PWSCF : 5m47.88s CPU 6m27.52s WALL This run was terminated on: 8:26:49 2Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=