Program PWSCF v.5.1.1 starts on 18Nov2015 at 6:49:45 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-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 80 57 16 1894 1153 176 Max 81 58 18 1896 1166 177 Sum 3853 2773 793 90983 55723 8465 bravais-lattice index = 14 lattice parameter (alat) = 14.4677 a.u. unit-cell volume = 1240.3936 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 14.467742 celldm(2)= 1.000000 celldm(3)= 0.472962 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 0.472962 ) 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 2.114333 ) 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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. # 3 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3020476), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6040952), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9061427), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3020476), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6040952), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9061427), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3020476), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6040952), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9061427), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3020476), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6040952), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9061427), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 90983 G-vectors FFT dimensions: ( 75, 75, 36) Smooth grid: 55723 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 294, 110) NL pseudopotentials 0.69 Mb ( 147, 306) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1896) G-vector shells 0.01 Mb ( 885) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 294, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 1.03 Mb ( 306, 2, 110) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 91.98771, renormalised to 92.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 61.6 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 82.2 secs total energy = -890.95321735 Ry Harris-Foulkes estimate = -891.95834711 Ry estimated scf accuracy < 2.09255535 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 5.8 total cpu time spent up to now is 111.4 secs total energy = -888.98261127 Ry Harris-Foulkes estimate = -893.54467838 Ry estimated scf accuracy < 48.94315191 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 4.0 total cpu time spent up to now is 135.9 secs total energy = -891.72858252 Ry Harris-Foulkes estimate = -891.79825676 Ry estimated scf accuracy < 0.74527352 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 149.2 secs total energy = -891.64559863 Ry Harris-Foulkes estimate = -891.74181056 Ry estimated scf accuracy < 0.39342857 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 2.6 total cpu time spent up to now is 165.5 secs total energy = -891.69074767 Ry Harris-Foulkes estimate = -891.70969584 Ry estimated scf accuracy < 0.11966574 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 180.2 secs total energy = -891.70046733 Ry Harris-Foulkes estimate = -891.70119592 Ry estimated scf accuracy < 0.00287158 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 6.8 total cpu time spent up to now is 214.1 secs total energy = -891.70148548 Ry Harris-Foulkes estimate = -891.70167256 Ry estimated scf accuracy < 0.00115603 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.6 total cpu time spent up to now is 229.8 secs total energy = -891.70145427 Ry Harris-Foulkes estimate = -891.70166249 Ry estimated scf accuracy < 0.00089299 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 2.5 total cpu time spent up to now is 245.8 secs total energy = -891.70153896 Ry Harris-Foulkes estimate = -891.70155293 Ry estimated scf accuracy < 0.00007072 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.69E-08, avg # of iterations = 3.7 total cpu time spent up to now is 265.4 secs total energy = -891.70154882 Ry Harris-Foulkes estimate = -891.70155872 Ry estimated scf accuracy < 0.00004902 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 2.3 total cpu time spent up to now is 280.6 secs total energy = -891.70155156 Ry Harris-Foulkes estimate = -891.70155259 Ry estimated scf accuracy < 0.00000992 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.6 total cpu time spent up to now is 299.3 secs total energy = -891.70155234 Ry Harris-Foulkes estimate = -891.70155308 Ry estimated scf accuracy < 0.00000330 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 2.1 total cpu time spent up to now is 313.9 secs total energy = -891.70155204 Ry Harris-Foulkes estimate = -891.70155252 Ry estimated scf accuracy < 0.00000097 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 335.8 secs total energy = -891.70155241 Ry Harris-Foulkes estimate = -891.70155255 Ry estimated scf accuracy < 0.00000060 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 2.1 total cpu time spent up to now is 350.4 secs total energy = -891.70155240 Ry Harris-Foulkes estimate = -891.70155244 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 371.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6939 PWs) bands (ev): -47.9251 -47.9251 -47.9224 -47.9224 -47.9224 -47.9224 -47.6469 -47.6469 -47.6355 -47.6355 -47.6355 -47.6355 -22.2519 -22.2519 -22.2426 -22.2426 -22.2403 -22.2403 -21.9855 -21.9855 -21.9816 -21.9816 -21.9158 -21.9158 -14.6449 -14.6449 -14.6023 -14.6023 -14.5911 -14.5911 -14.5394 -14.5394 -14.5251 -14.5251 -14.5023 -14.5023 -14.3508 -14.3508 -14.3189 -14.3189 -14.1915 -14.1915 -14.1354 -14.1354 -14.1107 -14.1107 -14.0865 -14.0865 2.5708 2.5708 3.8198 3.8198 8.3840 8.3840 8.4037 8.4037 8.4484 8.4484 9.7285 9.7285 9.7393 9.7393 10.4568 10.4568 11.1950 11.1950 11.2517 11.2517 11.2880 11.2880 11.3453 11.3453 11.4298 11.4298 11.5096 11.5096 12.1191 12.1191 12.2004 12.2004 13.1690 13.1690 13.5580 13.5580 13.6270 13.6270 14.3596 14.3596 14.4093 14.4093 14.4119 14.4119 14.6558 14.6558 14.6995 14.6995 15.1759 15.1759 15.3261 15.3261 15.5099 15.5099 15.5632 15.5632 15.6319 15.6319 15.6578 15.6578 15.9469 15.9469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3020 ( 6999 PWs) bands (ev): -47.9242 -47.9242 -47.9218 -47.9218 -47.9218 -47.9218 -47.6467 -47.6467 -47.6349 -47.6349 -47.6349 -47.6349 -22.2521 -22.2521 -22.2457 -22.2457 -22.2439 -22.2434 -21.9882 -21.9882 -21.9853 -21.9847 -21.9228 -21.9228 -14.6561 -14.6561 -14.6055 -14.6055 -14.6013 -14.5861 -14.5474 -14.5474 -14.5222 -14.5206 -14.5206 -14.5015 -14.3698 -14.3698 -14.2935 -14.2935 -14.2152 -14.2022 -14.1472 -14.1472 -14.1321 -14.1136 -14.1136 -14.1135 2.8087 2.8087 3.9057 3.9057 8.6353 8.6353 8.6382 8.6845 8.7069 8.7069 9.7888 9.7888 9.8052 9.8689 10.5084 10.5084 11.1665 11.1777 11.1847 11.1847 11.3104 11.3516 11.3516 11.3805 11.5998 11.5998 11.6418 11.6418 11.7110 11.7624 11.7624 11.7737 12.6292 12.6292 13.3694 13.3713 13.3713 13.4734 13.7327 13.8576 13.8576 13.8779 14.2371 14.2371 14.4997 14.4997 14.6060 14.7694 15.0073 15.0073 15.1647 15.2009 15.2009 15.3432 15.3432 15.3819 15.5482 15.5482 16.4354 16.4516 16.4516 16.4959 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6041 ( 6975 PWs) bands (ev): -47.9220 -47.9220 -47.9204 -47.9204 -47.9204 -47.9204 -47.6460 -47.6460 -47.6336 -47.6336 -47.6336 -47.6336 -22.2525 -22.2525 -22.2512 -22.2512 -22.2511 -22.2505 -21.9938 -21.9938 -21.9926 -21.9919 -21.9384 -21.9384 -14.6840 -14.6840 -14.6396 -14.6396 -14.6014 -14.5879 -14.5504 -14.5504 -14.5196 -14.5196 -14.5170 -14.4993 -14.3799 -14.3799 -14.2696 -14.2696 -14.2588 -14.2363 -14.1940 -14.1940 -14.1657 -14.1498 -14.1498 -14.1389 3.4553 3.4553 4.1228 4.1228 9.1810 9.1810 9.2075 9.2939 9.3362 9.3362 9.6280 9.6280 9.9522 9.9522 10.0287 10.1351 10.5567 10.5567 11.1567 11.1595 11.1644 11.1644 11.2042 11.2042 11.3039 11.3413 11.3587 11.3587 12.2912 12.3046 12.3046 12.3727 12.4032 12.4032 13.0504 13.0958 13.1273 13.1273 13.2691 13.2929 13.3020 13.3020 13.4136 13.4136 14.0676 14.0676 14.1819 14.3007 14.7376 14.7376 14.9165 14.9165 15.2488 15.2947 15.2947 15.4116 15.5612 15.5612 16.5485 16.5485 16.6549 16.7960 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 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 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 0.9061 ( 6945 PWs) bands (ev): -47.9203 -47.9203 -47.9192 -47.9192 -47.9192 -47.9192 -47.6455 -47.6455 -47.6326 -47.6326 -47.6326 -47.6326 -22.2576 -22.2576 -22.2565 -22.2563 -22.2506 -22.2506 -21.9982 -21.9982 -21.9980 -21.9977 -21.9512 -21.9512 -14.7095 -14.7095 -14.6652 -14.6652 -14.6146 -14.6121 -14.5477 -14.5477 -14.5203 -14.5203 -14.4820 -14.4795 -14.3786 -14.3786 -14.2883 -14.2815 -14.2815 -14.2744 -14.2243 -14.2243 -14.1857 -14.1718 -14.1642 -14.1642 4.2016 4.2016 4.3314 4.3314 8.1727 8.1727 9.3766 9.3766 9.5536 9.5885 9.7922 9.7922 10.3186 10.3186 10.4548 10.4548 10.5818 10.6470 11.0512 11.0690 11.0690 11.0734 11.3021 11.3114 11.3193 11.3193 11.4514 11.4514 11.8482 11.8482 12.2599 12.2611 12.3624 12.3624 12.7401 12.7401 13.1694 13.2336 13.3259 13.3259 13.4666 13.4666 13.4672 13.5418 13.9613 13.9767 13.9767 14.0300 14.4090 14.4090 14.5195 14.5195 14.7517 14.7517 14.7843 14.8489 16.5173 16.5173 16.7139 16.7905 16.9194 16.9194 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 0.9691 0.9103 0.9103 0.1677 0.0000 0.0000 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 ( 6978 PWs) bands (ev): -47.9247 -47.9247 -47.9227 -47.9227 -47.9226 -47.9226 -47.6474 -47.6474 -47.6354 -47.6354 -47.6351 -47.6351 -22.2512 -22.2512 -22.2436 -22.2431 -22.2419 -22.2414 -21.9831 -21.9822 -21.9792 -21.9783 -21.9209 -21.9209 -14.6377 -14.6369 -14.6162 -14.6144 -14.5919 -14.5905 -14.5664 -14.5540 -14.5216 -14.5071 -14.4848 -14.4823 -14.3800 -14.3631 -14.2996 -14.2885 -14.1679 -14.1667 -14.1422 -14.1377 -14.1313 -14.1265 -14.0970 -14.0968 2.7302 2.7303 3.6447 3.6450 7.8574 7.8638 8.1353 8.1592 8.7569 8.7734 9.8659 9.9985 10.1377 10.2888 10.5375 10.5468 10.9603 10.9614 11.1606 11.1875 11.2638 11.2664 11.3261 11.3263 11.5308 11.5823 11.7596 11.8623 12.3612 12.3710 12.3997 12.4093 13.0413 13.1045 13.1253 13.1992 13.2198 13.2337 14.3763 14.3858 14.5233 14.5393 14.6075 14.6638 14.6922 14.6951 14.7390 14.7449 15.0661 15.1610 15.1757 15.1976 15.4595 15.4805 15.5431 15.5770 15.6760 15.7677 15.8889 15.9326 15.9605 15.9984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3020 ( 6972 PWs) bands (ev): -47.9238 -47.9238 -47.9220 -47.9220 -47.9219 -47.9219 -47.6470 -47.6470 -47.6348 -47.6348 -47.6346 -47.6346 -22.2516 -22.2515 -22.2461 -22.2457 -22.2447 -22.2441 -21.9860 -21.9853 -21.9828 -21.9819 -21.9270 -21.9269 -14.6501 -14.6474 -14.6154 -14.6115 -14.5978 -14.5951 -14.5674 -14.5476 -14.5296 -14.5194 -14.5042 -14.4771 -14.3838 -14.3705 -14.2919 -14.2821 -14.1868 -14.1850 -14.1595 -14.1489 -14.1438 -14.1416 -14.1142 -14.1099 2.9525 2.9536 3.7552 3.7586 8.1092 8.1167 8.3689 8.4223 8.9705 8.9941 9.9476 10.0746 10.1991 10.3539 10.6076 10.6167 11.0390 11.0470 11.1816 11.2334 11.2620 11.2796 11.3025 11.3603 11.5780 11.5873 11.6819 11.7296 11.7994 11.8645 11.9657 12.0460 12.7340 12.7861 13.0499 13.1023 13.3023 13.3464 13.8332 13.8450 14.0170 14.0552 14.1401 14.1764 14.3542 14.3711 14.3917 14.5074 14.8660 14.9539 15.2052 15.2314 15.3333 15.4475 15.6654 15.7761 15.8939 15.9530 16.1978 16.2084 16.2986 16.3472 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 0.3433 0.0307 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 k = 0.0000 0.2887 0.6041 ( 6965 PWs) bands (ev): -47.9218 -47.9218 -47.9206 -47.9205 -47.9204 -47.9204 -47.6462 -47.6462 -47.6336 -47.6336 -47.6335 -47.6335 -22.2533 -22.2531 -22.2515 -22.2511 -22.2505 -22.2500 -21.9927 -21.9923 -21.9909 -21.9901 -21.9409 -21.9409 -14.6766 -14.6726 -14.6397 -14.6327 -14.6037 -14.6001 -14.5651 -14.5562 -14.5300 -14.5175 -14.5035 -14.4917 -14.3834 -14.3789 -14.2907 -14.2781 -14.2374 -14.2263 -14.2025 -14.1923 -14.1629 -14.1578 -14.1427 -14.1365 3.5528 3.5545 4.0371 4.0415 8.6818 8.7101 9.0164 9.0801 9.4125 9.4267 9.6818 9.7363 10.0305 10.0756 10.3958 10.4782 10.6059 10.7019 11.0484 11.0889 11.1867 11.2120 11.2613 11.2671 11.3347 11.3580 11.3914 11.4098 12.1786 12.2093 12.4186 12.4644 12.6008 12.6618 12.8241 12.9265 12.9947 13.0559 13.3391 13.3684 13.4643 13.4982 13.5596 13.5733 13.8235 13.8918 14.0087 14.0257 14.6985 14.7444 14.9314 14.9663 15.2858 15.3727 15.5600 15.6391 16.0306 16.0652 16.4520 16.5519 16.6025 16.7441 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 0.9998 0.4914 0.2164 0.0000 0.0000 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 0.9061 ( 6926 PWs) bands (ev): -47.9202 -47.9202 -47.9193 -47.9193 -47.9192 -47.9192 -47.6455 -47.6455 -47.6326 -47.6326 -47.6326 -47.6326 -22.2571 -22.2570 -22.2560 -22.2557 -22.2515 -22.2515 -21.9978 -21.9977 -21.9973 -21.9969 -21.9522 -21.9522 -14.6973 -14.6954 -14.6618 -14.6576 -14.6248 -14.6192 -14.5503 -14.5482 -14.5291 -14.5179 -14.4901 -14.4877 -14.3855 -14.3766 -14.2986 -14.2870 -14.2821 -14.2730 -14.2274 -14.2162 -14.1759 -14.1724 -14.1597 -14.1561 4.2289 4.2317 4.3103 4.3136 8.2807 8.2826 9.1624 9.2573 9.3783 9.4713 9.6493 9.7008 10.1145 10.1360 10.5337 10.5574 10.6557 10.7500 11.1061 11.1423 11.1773 11.2288 11.2784 11.2959 11.3192 11.3352 11.5572 11.5725 11.9734 11.9742 12.3481 12.3875 12.4473 12.4878 12.7562 12.7698 13.0774 13.1509 13.2050 13.2792 13.3146 13.3630 13.4053 13.4211 13.5643 13.6450 13.6742 13.7503 14.6215 14.6963 14.9041 14.9224 15.0806 15.1496 15.3394 15.3822 16.4585 16.5238 16.7775 16.8305 16.8737 16.9011 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 0.0000 0.0000 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 ( 6988 PWs) bands (ev): -47.9237 -47.9237 -47.9235 -47.9235 -47.9227 -47.9227 -47.6479 -47.6479 -47.6352 -47.6352 -47.6348 -47.6348 -22.2498 -22.2498 -22.2451 -22.2451 -22.2425 -22.2425 -21.9806 -21.9806 -21.9738 -21.9738 -21.9269 -21.9269 -14.6279 -14.6279 -14.6231 -14.6231 -14.5947 -14.5947 -14.5699 -14.5699 -14.5178 -14.5178 -14.4740 -14.4740 -14.3750 -14.3750 -14.2562 -14.2562 -14.1866 -14.1866 -14.1366 -14.1366 -14.1264 -14.1264 -14.1130 -14.1130 3.0001 3.0001 3.3644 3.3644 7.4979 7.4979 7.9503 7.9503 9.3318 9.3318 9.7703 9.7703 10.3680 10.3680 10.5915 10.5915 10.9315 10.9315 11.1778 11.1778 11.2413 11.2413 11.3063 11.3063 11.8362 11.8362 12.0027 12.0027 12.6393 12.6393 12.6980 12.6980 12.8083 12.8083 12.8907 12.8907 13.0936 13.0936 14.1809 14.1809 14.5330 14.5330 14.6536 14.6536 14.7509 14.7509 14.7967 14.7967 15.0279 15.0279 15.3020 15.3020 15.4407 15.4407 15.4929 15.4929 15.6374 15.6374 15.7013 15.7013 15.7929 15.7929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3020 ( 6972 PWs) bands (ev): -47.9230 -47.9230 -47.9227 -47.9227 -47.9220 -47.9220 -47.6474 -47.6474 -47.6347 -47.6347 -47.6343 -47.6343 -22.2510 -22.2508 -22.2468 -22.2466 -22.2452 -22.2450 -21.9842 -21.9836 -21.9785 -21.9779 -21.9320 -21.9320 -14.6424 -14.6318 -14.6263 -14.6241 -14.5991 -14.5931 -14.5770 -14.5512 -14.5315 -14.5234 -14.5019 -14.4664 -14.3880 -14.3640 -14.2717 -14.2675 -14.1985 -14.1869 -14.1594 -14.1510 -14.1424 -14.1417 -14.1233 -14.1185 3.1909 3.1981 3.5093 3.5208 7.7415 7.7473 8.1785 8.2367 9.4810 9.4889 9.9123 9.9174 10.3503 10.3904 10.7111 10.7404 11.0200 11.0666 11.2021 11.2337 11.2403 11.2445 11.3076 11.3139 11.5917 11.6082 11.6824 11.7326 12.1152 12.1438 12.2339 12.3127 12.7536 12.7778 12.7821 12.8068 13.2443 13.2601 13.7402 13.7438 14.0318 14.0409 14.1758 14.1942 14.3296 14.3758 14.4308 14.4567 14.9427 15.0372 15.1172 15.1563 15.5088 15.6227 15.7103 15.7441 15.9270 15.9595 15.9646 16.0336 16.2757 16.2889 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 0.1504 0.0829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6041 ( 6966 PWs) bands (ev): -47.9213 -47.9213 -47.9210 -47.9210 -47.9205 -47.9205 -47.6464 -47.6464 -47.6335 -47.6335 -47.6334 -47.6334 -22.2540 -22.2537 -22.2512 -22.2508 -22.2503 -22.2501 -21.9919 -21.9913 -21.9887 -21.9879 -21.9437 -21.9437 -14.6652 -14.6557 -14.6412 -14.6288 -14.6206 -14.5999 -14.5789 -14.5576 -14.5397 -14.5160 -14.4957 -14.4862 -14.3860 -14.3786 -14.2956 -14.2877 -14.2517 -14.2065 -14.1928 -14.1841 -14.1696 -14.1652 -14.1383 -14.1374 3.7064 3.7172 3.8913 3.9072 8.3287 8.3505 8.8656 8.9476 9.4990 9.5293 9.8946 9.9691 10.0339 10.1274 10.4664 10.5427 10.6295 10.7898 11.0091 11.0728 11.2257 11.2516 11.2963 11.3086 11.3173 11.3702 11.4371 11.4505 12.3061 12.3634 12.4492 12.4594 12.5283 12.5720 12.7299 12.7912 13.1536 13.1654 13.3899 13.3923 13.4781 13.4896 13.6323 13.6330 13.6914 13.7166 14.0538 14.0575 14.7677 14.8550 15.0055 15.0267 15.3915 15.4132 15.6783 15.7507 16.2072 16.2727 16.4401 16.5161 16.6651 16.7214 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 0.0339 0.0260 0.0000 0.0000 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 0.9061 ( 6956 PWs) bands (ev): -47.9199 -47.9199 -47.9196 -47.9196 -47.9192 -47.9192 -47.6455 -47.6455 -47.6326 -47.6326 -47.6326 -47.6326 -22.2568 -22.2568 -22.2550 -22.2548 -22.2532 -22.2530 -21.9977 -21.9975 -21.9967 -21.9963 -21.9533 -21.9533 -14.6753 -14.6713 -14.6646 -14.6593 -14.6383 -14.6256 -14.5523 -14.5471 -14.5436 -14.5078 -14.5044 -14.5001 -14.3875 -14.3695 -14.3143 -14.3055 -14.2837 -14.2633 -14.2046 -14.1992 -14.1932 -14.1912 -14.1457 -14.1444 4.2662 4.2733 4.2793 4.2866 8.4935 8.5050 8.7859 8.8533 9.2128 9.2620 9.8162 9.8808 10.1302 10.1704 10.3654 10.4537 10.6557 10.7139 11.1265 11.1367 11.2213 11.2386 11.3410 11.3737 11.4512 11.4513 11.5513 11.5776 12.0828 12.0911 12.6186 12.6350 12.6353 12.6452 12.7169 12.7176 12.8343 12.8833 13.1725 13.1770 13.2393 13.2868 13.3190 13.3493 13.3750 13.3753 13.6608 13.6685 14.8589 14.9154 15.2599 15.2754 15.4318 15.4495 15.7452 15.7555 16.3730 16.4265 16.5246 16.5495 16.9716 16.9977 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 0.0000 0.0000 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 ( 6978 PWs) bands (ev): -47.9239 -47.9239 -47.9231 -47.9231 -47.9229 -47.9229 -47.6479 -47.6479 -47.6351 -47.6351 -47.6349 -47.6349 -22.2497 -22.2497 -22.2443 -22.2443 -22.2433 -22.2433 -21.9789 -21.9789 -21.9755 -21.9755 -21.9267 -21.9267 -14.6287 -14.6287 -14.6209 -14.6209 -14.5960 -14.5960 -14.5678 -14.5678 -14.5135 -14.5135 -14.4898 -14.4898 -14.3544 -14.3544 -14.2709 -14.2709 -14.1835 -14.1835 -14.1393 -14.1393 -14.1281 -14.1281 -14.1083 -14.1083 2.9868 2.9868 3.3835 3.3835 7.2762 7.2762 8.5535 8.5535 8.8076 8.8076 9.7360 9.7360 10.5377 10.5377 10.6361 10.6361 11.0425 11.0425 11.1242 11.1242 11.2454 11.2454 11.3019 11.3019 11.7330 11.7330 11.9981 11.9981 12.5382 12.5382 12.6517 12.6517 12.8723 12.8723 13.0065 13.0065 13.0823 13.0823 14.2900 14.2900 14.4863 14.4863 14.6659 14.6659 14.7133 14.7133 14.7866 14.7866 15.0476 15.0476 15.1106 15.1106 15.1535 15.1535 15.2628 15.2628 15.7183 15.7183 15.9355 15.9355 16.0588 16.0588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3020 ( 6978 PWs) bands (ev): -47.9231 -47.9231 -47.9224 -47.9224 -47.9222 -47.9222 -47.6474 -47.6474 -47.6346 -47.6346 -47.6344 -47.6344 -22.2509 -22.2508 -22.2465 -22.2462 -22.2458 -22.2454 -21.9827 -21.9825 -21.9800 -21.9793 -21.9319 -21.9319 -14.6408 -14.6368 -14.6235 -14.6228 -14.5981 -14.5937 -14.5730 -14.5579 -14.5325 -14.5139 -14.5035 -14.4831 -14.3685 -14.3616 -14.2790 -14.2736 -14.1984 -14.1872 -14.1569 -14.1560 -14.1406 -14.1388 -14.1249 -14.1167 3.1809 3.1843 3.5284 3.5343 7.5493 7.5555 8.7247 8.7521 8.9961 9.0162 9.8667 9.9141 10.5405 10.5561 10.7584 10.7596 11.0799 11.1397 11.1653 11.1942 11.2351 11.2354 11.2908 11.3066 11.6385 11.6867 11.7192 11.7297 11.9468 12.0210 12.2260 12.2308 12.5475 12.5506 13.0514 13.0548 13.3296 13.3510 13.7032 13.7089 14.0437 14.0881 14.0896 14.1099 14.2680 14.2926 14.4204 14.4243 14.9835 15.0218 15.2539 15.2601 15.4890 15.5126 15.6766 15.6898 15.8584 16.0248 16.0767 16.1163 16.4670 16.4847 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 0.0689 0.0028 0.0025 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6041 ( 6960 PWs) bands (ev): -47.9214 -47.9214 -47.9208 -47.9208 -47.9206 -47.9206 -47.6464 -47.6464 -47.6335 -47.6335 -47.6334 -47.6334 -22.2538 -22.2538 -22.2512 -22.2507 -22.2504 -22.2501 -21.9909 -21.9906 -21.9894 -21.9886 -21.9437 -21.9437 -14.6640 -14.6574 -14.6429 -14.6260 -14.6189 -14.6047 -14.5696 -14.5619 -14.5474 -14.5086 -14.4951 -14.4878 -14.3850 -14.3812 -14.2959 -14.2874 -14.2507 -14.2111 -14.1907 -14.1836 -14.1660 -14.1622 -14.1406 -14.1397 3.6998 3.7050 3.9065 3.9146 8.2592 8.2757 9.0716 9.1443 9.3004 9.3142 9.9549 9.9844 10.2011 10.3233 10.3875 10.3953 10.6475 10.7672 11.0403 11.0979 11.1929 11.2145 11.2460 11.3053 11.3305 11.3876 11.4450 11.4563 12.1871 12.2050 12.3694 12.4951 12.5125 12.5544 13.0422 13.0524 13.1223 13.1458 13.3982 13.4282 13.4700 13.4954 13.5337 13.5866 13.6361 13.6459 13.9891 13.9946 14.8302 14.8958 15.1308 15.1434 15.3966 15.4071 15.5995 15.6128 16.2654 16.2919 16.3819 16.3888 16.5051 16.5442 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 0.8024 0.7308 0.0000 0.0000 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 0.9061 ( 6963 PWs) bands (ev): -47.9199 -47.9199 -47.9196 -47.9196 -47.9192 -47.9192 -47.6455 -47.6455 -47.6326 -47.6326 -47.6326 -47.6326 -22.2568 -22.2568 -22.2553 -22.2550 -22.2530 -22.2529 -21.9975 -21.9974 -21.9969 -21.9965 -21.9533 -21.9533 -14.6781 -14.6735 -14.6615 -14.6520 -14.6405 -14.6305 -14.5522 -14.5454 -14.5379 -14.5161 -14.5036 -14.5007 -14.3825 -14.3732 -14.3114 -14.3073 -14.2852 -14.2599 -14.2131 -14.2033 -14.1890 -14.1846 -14.1472 -14.1438 4.2615 4.2645 4.2878 4.2920 8.4842 8.4887 8.9134 8.9418 9.0672 9.0734 9.9572 9.9835 10.1071 10.1818 10.3794 10.4227 10.6403 10.6966 11.1537 11.1594 11.1951 11.2190 11.3392 11.3689 11.4368 11.4394 11.5297 11.5486 12.0080 12.0131 12.5726 12.5936 12.6698 12.6982 12.8178 12.8828 13.0604 13.0751 13.1050 13.1093 13.1869 13.2122 13.2955 13.3255 13.3609 13.3623 13.5613 13.6034 14.9014 14.9608 15.1508 15.1563 15.4856 15.4982 15.7441 15.7512 16.3909 16.3910 16.6611 16.6727 16.8768 16.9030 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 0.0000 0.0000 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 14.0082 ev ! total energy = -891.70155243 Ry Harris-Foulkes estimate = -891.70155243 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -181.29247103 Ry hartree contribution = 137.07666847 Ry xc contribution = -316.01229031 Ry ewald contribution = -531.47302235 Ry smearing contrib. (-TS) = -0.00043721 Ry convergence has been achieved in 16 iterations Writing output data file Hf6NiSb2.save init_run : 11.26s CPU 29.06s WALL ( 1 calls) electrons : 301.26s CPU 310.25s WALL ( 1 calls) Called by init_run: wfcinit : 6.44s CPU 7.33s WALL ( 1 calls) potinit : 0.60s CPU 2.56s WALL ( 1 calls) Called by electrons: c_bands : 256.55s CPU 261.81s WALL ( 16 calls) sum_band : 32.97s CPU 33.96s WALL ( 16 calls) v_of_rho : 0.38s CPU 1.45s WALL ( 17 calls) v_h : 0.01s CPU 0.05s WALL ( 17 calls) v_xc : 0.37s CPU 0.90s WALL ( 17 calls) newd : 11.41s CPU 11.86s WALL ( 17 calls) mix_rho : 0.40s CPU 1.85s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.44s WALL ( 528 calls) cegterg : 247.50s CPU 252.36s WALL ( 256 calls) Called by sum_band: sum_band:bec : 4.92s CPU 4.99s WALL ( 256 calls) addusdens : 3.56s CPU 3.66s WALL ( 16 calls) Called by *egterg: h_psi : 109.77s CPU 111.85s WALL ( 1097 calls) s_psi : 19.79s CPU 19.97s WALL ( 1097 calls) g_psi : 0.17s CPU 0.18s WALL ( 825 calls) cdiaghg : 82.12s CPU 83.44s WALL ( 1081 calls) cegterg:over : 17.07s CPU 17.03s WALL ( 825 calls) cegterg:upda : 4.97s CPU 5.05s WALL ( 825 calls) cegterg:last : 2.70s CPU 2.72s WALL ( 256 calls) Called by h_psi: h_psi:vloc : 75.18s CPU 76.06s WALL ( 1097 calls) h_psi:vnl : 34.44s CPU 35.56s WALL ( 1097 calls) add_vuspsi : 14.79s CPU 15.54s WALL ( 1097 calls) General routines calbec : 27.40s CPU 27.71s WALL ( 1353 calls) fft : 1.43s CPU 2.38s WALL ( 511 calls) ffts : 0.08s CPU 0.19s WALL ( 132 calls) fftw : 86.37s CPU 86.71s WALL ( 334924 calls) interpolate : 0.35s CPU 0.47s WALL ( 132 calls) Parallel routines fft_scatter : 57.65s CPU 57.21s WALL ( 335567 calls) PWSCF : 5m22.14s CPU 6m28.85s WALL This run was terminated on: 6:56:12 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=