Program PWSCF v.5.1.1 starts on 18Nov2015 at 0:19:31 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 67 50 14 1599 1024 154 Max 68 51 15 1602 1035 157 Sum 3217 2407 673 76775 49345 7481 bravais-lattice index = 14 lattice parameter (alat) = 12.7027 a.u. unit-cell volume = 919.2384 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 12.702738 celldm(2)= 1.000000 celldm(3)= 0.517852 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 0.517852 ) 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 1.931054 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Re read from file: /home/autes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Nb 13.00 92.90640 Nb( 1.00) Re 15.00 186.20700 Re( 1.00) Si 4.00 28.08550 Si( 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 0.2758649), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5517298), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8275947), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2758649), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5517298), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8275947), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2758649), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5517298), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8275947), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2758649), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5517298), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8275947), 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: 76775 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 49345 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 270, 116) NL pseudopotentials 0.63 Mb ( 135, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1601) G-vector shells 0.01 Mb ( 796) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 270, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 95.99343, renormalised to 96.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 48.8 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 81.7 secs total energy = -924.05551857 Ry Harris-Foulkes estimate = -924.17998062 Ry estimated scf accuracy < 0.34099868 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 99.2 secs total energy = -924.06066435 Ry Harris-Foulkes estimate = -924.08327008 Ry estimated scf accuracy < 0.06426230 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 3.1 total cpu time spent up to now is 118.1 secs total energy = -924.06502085 Ry Harris-Foulkes estimate = -924.07156581 Ry estimated scf accuracy < 0.03022533 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 2.4 total cpu time spent up to now is 137.1 secs total energy = -924.06706617 Ry Harris-Foulkes estimate = -924.06888232 Ry estimated scf accuracy < 0.00835296 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 2.8 total cpu time spent up to now is 155.4 secs total energy = -924.06772114 Ry Harris-Foulkes estimate = -924.06790033 Ry estimated scf accuracy < 0.00098688 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 5.3 total cpu time spent up to now is 184.0 secs total energy = -924.06780198 Ry Harris-Foulkes estimate = -924.06781523 Ry estimated scf accuracy < 0.00014269 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.2 total cpu time spent up to now is 203.2 secs total energy = -924.06778506 Ry Harris-Foulkes estimate = -924.06782493 Ry estimated scf accuracy < 0.00008605 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-08, avg # of iterations = 2.7 total cpu time spent up to now is 225.5 secs total energy = -924.06780260 Ry Harris-Foulkes estimate = -924.06780482 Ry estimated scf accuracy < 0.00000440 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 3.3 total cpu time spent up to now is 250.7 secs total energy = -924.06780379 Ry Harris-Foulkes estimate = -924.06780445 Ry estimated scf accuracy < 0.00000104 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.4 total cpu time spent up to now is 275.0 secs total energy = -924.06780411 Ry Harris-Foulkes estimate = -924.06780436 Ry estimated scf accuracy < 0.00000057 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 2.2 total cpu time spent up to now is 293.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6165 PWs) bands (ev): -60.9993 -60.9993 -60.9880 -60.9880 -60.9880 -60.9880 -36.4288 -36.4288 -36.4180 -36.4180 -36.4174 -36.4174 -30.9539 -30.9539 -30.9495 -30.9495 -30.9168 -30.9168 -20.1808 -20.1808 -20.0844 -20.0844 -20.0551 -20.0551 -20.0374 -20.0374 -19.9823 -19.9823 -19.9537 -19.9537 -13.9821 -13.9821 -13.9815 -13.9815 -13.9334 -13.9334 -11.9556 -11.9556 -11.9348 -11.9348 -11.8356 -11.8356 -11.8246 -11.8246 -11.8140 -11.8140 -11.8061 -11.8061 7.2895 7.2895 9.3802 9.3802 10.2593 10.2593 12.5933 12.5933 12.6481 12.6481 13.2894 13.2894 13.5191 13.5191 14.0863 14.0863 14.1077 14.1077 14.6182 14.6182 14.6712 14.6712 15.1879 15.1879 15.7206 15.7206 15.7511 15.7511 16.0464 16.0464 16.4237 16.4237 16.4688 16.4688 16.5257 16.5257 16.6070 16.6070 17.1192 17.1192 17.2542 17.2542 18.4291 18.4291 18.5183 18.5183 18.7562 18.7562 19.0392 19.0392 19.0520 19.0520 19.0712 19.0712 19.5720 19.5720 20.3015 20.3015 20.3972 20.3972 20.4859 20.4859 20.6412 20.6412 20.6706 20.6706 21.0905 21.0906 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 0.1768 0.1768 0.0773 0.0773 0.0199 0.0199 0.0000 0.0000 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 0.2759 ( 6141 PWs) bands (ev): -60.9990 -60.9990 -60.9877 -60.9877 -60.9877 -60.9877 -36.4268 -36.4268 -36.4159 -36.4158 -36.4153 -36.4153 -30.9552 -30.9552 -30.9516 -30.9509 -30.9180 -30.9180 -20.1832 -20.1832 -20.0851 -20.0851 -20.0678 -20.0652 -20.0463 -20.0463 -19.9872 -19.9872 -19.9514 -19.9512 -13.9879 -13.9879 -13.9859 -13.9836 -13.9411 -13.9411 -11.9563 -11.9563 -11.9282 -11.9282 -11.8573 -11.8542 -11.8311 -11.8311 -11.8299 -11.8299 -11.8243 -11.8227 7.5730 7.5730 9.5232 9.5232 10.2329 10.2329 12.8167 12.8303 12.8707 12.8707 13.5121 13.5575 13.7229 13.7229 13.8733 13.8733 14.1300 14.1300 14.5949 14.6062 14.6986 14.6986 15.0889 15.0889 15.4602 15.4656 15.4656 15.4867 15.7500 15.7500 15.7765 15.8712 16.0080 16.0080 16.7606 16.7606 16.8843 16.9733 17.1596 17.3108 17.3729 17.3729 17.6421 17.6421 18.6879 18.6879 18.8131 18.9081 18.9981 18.9981 19.3060 19.3562 19.3562 19.3722 19.5123 19.5123 20.2810 20.2810 20.4884 20.4884 20.5157 20.5470 20.5470 20.5528 20.9825 21.0301 21.0301 21.1783 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 0.9997 0.8145 0.8145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5517 ( 6159 PWs) bands (ev): -60.9983 -60.9983 -60.9872 -60.9872 -60.9872 -60.9872 -36.4235 -36.4235 -36.4111 -36.4110 -36.4108 -36.4108 -30.9583 -30.9583 -30.9558 -30.9551 -30.9208 -30.9208 -20.1900 -20.1900 -20.0938 -20.0907 -20.0870 -20.0870 -20.0662 -20.0662 -19.9970 -19.9970 -19.9461 -19.9460 -14.0026 -14.0026 -13.9927 -13.9898 -13.9592 -13.9592 -11.9619 -11.9619 -11.9145 -11.9145 -11.9022 -11.8988 -11.8846 -11.8846 -11.8611 -11.8611 -11.8211 -11.8195 8.3433 8.3433 9.8465 9.8465 10.1677 10.1677 13.1770 13.1770 13.2493 13.2864 13.3642 13.3642 13.8024 13.8024 13.8380 13.8749 14.0779 14.0779 14.4003 14.4051 14.5093 14.5093 14.9658 14.9658 15.3722 15.5363 15.5363 15.6641 15.6830 15.7192 15.7192 15.7452 15.7452 15.9346 16.5022 16.5203 16.5203 16.7351 17.1119 17.1119 17.2204 17.2204 17.3397 17.3881 17.8360 17.8360 19.3810 19.3810 19.4922 19.6368 19.6774 19.6774 19.7758 19.8857 19.9439 19.9439 20.3110 20.3110 20.4696 20.4942 20.4942 20.4951 20.5320 20.5320 20.6709 20.8566 20.8566 20.8887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8276 ( 6154 PWs) bands (ev): -60.9978 -60.9978 -60.9867 -60.9867 -60.9867 -60.9867 -36.4203 -36.4203 -36.4073 -36.4072 -36.4072 -36.4072 -30.9607 -30.9607 -30.9589 -30.9585 -30.9231 -30.9231 -20.1967 -20.1967 -20.1133 -20.1119 -20.0895 -20.0895 -20.0810 -20.0810 -20.0032 -20.0032 -19.9420 -19.9419 -14.0148 -14.0148 -13.9978 -13.9965 -13.9743 -13.9743 -11.9729 -11.9729 -11.9360 -11.9345 -11.9295 -11.9295 -11.8999 -11.8999 -11.8786 -11.8786 -11.8179 -11.8173 9.3094 9.3094 9.9924 9.9924 10.1058 10.1058 12.8093 12.8093 13.0685 13.0685 13.3893 13.3893 13.4158 13.4405 13.7077 13.7153 13.8398 13.8398 14.4667 14.5203 14.7015 14.7015 14.8998 14.8998 15.4169 15.4169 15.7026 15.7026 15.7076 15.7373 16.2040 16.2587 16.2587 16.2847 16.7162 16.7162 16.7573 16.7792 17.2288 17.2288 17.2957 17.2957 17.6172 17.6172 17.7195 17.7238 19.0431 19.0431 19.3959 19.3969 19.4857 19.4857 19.8269 19.8434 19.8475 19.8475 20.2806 20.2806 20.4684 20.5966 20.7769 20.7965 20.7965 20.8008 20.8496 20.8496 20.8689 20.8689 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 0.1387 0.1387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6166 PWs) bands (ev): -60.9991 -60.9991 -60.9881 -60.9881 -60.9881 -60.9881 -36.4274 -36.4274 -36.4192 -36.4191 -36.4176 -36.4176 -30.9537 -30.9537 -30.9502 -30.9501 -30.9162 -30.9162 -20.1790 -20.1790 -20.0884 -20.0883 -20.0568 -20.0567 -20.0359 -20.0359 -19.9811 -19.9810 -19.9524 -19.9524 -13.9815 -13.9793 -13.9772 -13.9747 -13.9408 -13.9406 -11.9506 -11.9488 -11.9273 -11.9246 -11.8452 -11.8434 -11.8314 -11.8311 -11.8120 -11.8111 -11.8094 -11.8092 7.5868 7.5878 9.2404 9.2529 9.9280 9.9446 12.2191 12.2352 12.3673 12.3679 13.2036 13.2879 13.6148 13.7155 14.1873 14.1988 14.2476 14.2513 14.7352 14.7605 14.8242 14.8275 15.3212 15.3328 15.5510 15.5879 15.8854 15.9087 16.0946 16.0990 16.4084 16.4187 16.5596 16.5940 16.6751 16.7552 16.8975 16.9458 17.1704 17.2182 17.5434 17.5522 17.9873 18.0853 18.2113 18.2230 18.5860 18.7676 18.7951 18.8199 18.8446 19.0272 19.2822 19.4219 19.5000 19.5155 19.8719 19.8811 20.1994 20.2321 20.4639 20.4787 20.5553 20.5901 20.7723 20.8000 20.8587 20.9494 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 0.3413 0.0000 0.0000 0.0000 0.0000 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 0.2759 ( 6159 PWs) bands (ev): -60.9989 -60.9989 -60.9878 -60.9878 -60.9878 -60.9878 -36.4255 -36.4255 -36.4173 -36.4172 -36.4155 -36.4155 -30.9550 -30.9549 -30.9519 -30.9515 -30.9178 -30.9178 -20.1821 -20.1810 -20.0880 -20.0876 -20.0676 -20.0665 -20.0466 -20.0459 -19.9859 -19.9857 -19.9512 -19.9511 -13.9873 -13.9852 -13.9815 -13.9784 -13.9478 -13.9470 -11.9506 -11.9491 -11.9224 -11.9195 -11.8541 -11.8505 -11.8477 -11.8456 -11.8317 -11.8301 -11.8272 -11.8237 7.8458 7.8470 9.3896 9.4025 9.9632 9.9795 12.4327 12.4597 12.6150 12.6315 13.3569 13.4387 13.6585 13.7326 13.9569 14.0754 14.3287 14.3389 14.8232 14.8483 14.9591 15.0004 15.0693 15.1530 15.2566 15.4075 15.4681 15.5208 15.8380 15.9376 16.0006 16.0664 16.3898 16.4828 16.6228 16.6638 16.8319 16.9182 17.0406 17.1576 17.2795 17.5410 17.7359 17.8872 18.2850 18.3129 18.7392 18.7629 18.9312 18.9839 19.1629 19.2476 19.3793 19.4322 19.7402 19.7889 19.8977 19.9107 20.2680 20.3542 20.3917 20.5102 20.5697 20.6827 20.9359 21.0111 21.1970 21.2324 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 0.9983 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5517 ( 6150 PWs) bands (ev): -60.9983 -60.9983 -60.9872 -60.9872 -60.9871 -60.9871 -36.4216 -36.4216 -36.4126 -36.4125 -36.4110 -36.4109 -30.9580 -30.9578 -30.9556 -30.9551 -30.9212 -30.9211 -20.1895 -20.1879 -20.0927 -20.0909 -20.0863 -20.0855 -20.0694 -20.0679 -19.9954 -19.9951 -19.9482 -19.9480 -14.0011 -13.9999 -13.9904 -13.9876 -13.9633 -13.9625 -11.9558 -11.9539 -11.9135 -11.9109 -11.8973 -11.8942 -11.8895 -11.8876 -11.8638 -11.8585 -11.8326 -11.8299 8.5381 8.5395 9.7486 9.7609 10.0199 10.0336 12.5115 12.5679 13.1547 13.1639 13.3652 13.4849 13.7955 13.8722 13.9270 13.9892 14.1848 14.3159 14.5526 14.6387 14.6643 14.7478 15.1455 15.2044 15.3686 15.4963 15.5090 15.5944 15.7361 15.8357 15.8699 15.9429 15.9635 15.9905 16.2239 16.3124 16.5143 16.5805 16.9569 17.0187 17.2665 17.3196 17.4722 17.5351 17.8264 17.9191 19.2017 19.2319 19.2682 19.3318 19.3881 19.4485 19.7869 19.9166 19.9617 20.0357 20.2187 20.2605 20.3829 20.4170 20.5142 20.5482 20.7202 20.7817 21.0213 21.1539 21.2296 21.2794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8276 ( 6141 PWs) bands (ev): -60.9978 -60.9978 -60.9867 -60.9867 -60.9866 -60.9866 -36.4185 -36.4185 -36.4088 -36.4088 -36.4072 -36.4072 -30.9604 -30.9603 -30.9584 -30.9582 -30.9238 -30.9238 -20.1962 -20.1954 -20.1106 -20.1098 -20.0905 -20.0898 -20.0825 -20.0815 -20.0015 -20.0013 -19.9456 -19.9455 -14.0131 -14.0121 -13.9981 -13.9963 -13.9759 -13.9752 -11.9672 -11.9660 -11.9374 -11.9341 -11.9291 -11.9271 -11.9030 -11.8959 -11.8808 -11.8729 -11.8286 -11.8268 9.3562 9.3566 9.9967 10.0207 10.0425 10.0683 12.1100 12.1233 12.9537 12.9621 13.4961 13.5579 13.6921 13.7297 14.0442 14.1085 14.2166 14.2913 14.4420 14.4781 14.7236 14.8127 15.0119 15.0311 15.5112 15.5429 15.6642 15.7093 15.7455 15.7986 16.0924 16.1217 16.2213 16.2754 16.5364 16.5626 16.5993 16.6294 17.0225 17.0393 17.2083 17.2406 17.5283 17.5806 17.6199 17.6702 19.0171 19.0481 19.3588 19.3695 19.3795 19.4390 19.6523 19.6625 19.9553 20.0036 20.0360 20.0747 20.6837 20.7374 20.8238 20.8424 20.8968 21.0521 21.0660 21.1106 21.3386 21.4727 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 0.5216 0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6188 PWs) bands (ev): -60.9992 -60.9992 -60.9881 -60.9881 -60.9881 -60.9881 -36.4255 -36.4255 -36.4216 -36.4216 -36.4175 -36.4175 -30.9534 -30.9534 -30.9509 -30.9509 -30.9159 -30.9159 -20.1769 -20.1769 -20.0922 -20.0922 -20.0583 -20.0583 -20.0349 -20.0349 -19.9797 -19.9797 -19.9515 -19.9515 -13.9789 -13.9789 -13.9648 -13.9648 -13.9534 -13.9534 -11.9441 -11.9441 -11.9057 -11.9057 -11.8747 -11.8747 -11.8230 -11.8230 -11.8177 -11.8177 -11.8084 -11.8084 8.1151 8.1151 8.8287 8.8287 9.6537 9.6537 12.0113 12.0113 12.2298 12.2298 12.9375 12.9375 13.8399 13.8399 14.4271 14.4271 14.4795 14.4795 14.7966 14.7966 14.8913 14.8913 15.4457 15.4457 15.5242 15.5242 15.6734 15.6734 16.3915 16.3915 16.5006 16.5006 16.5773 16.5773 16.9878 16.9878 17.1615 17.1615 17.3707 17.3707 17.4913 17.4913 17.8229 17.8229 18.1692 18.1692 18.2994 18.2994 18.6175 18.6175 19.1660 19.1660 19.3806 19.3806 19.4542 19.4542 19.6980 19.6980 20.0284 20.0284 20.3910 20.3910 20.5733 20.5733 20.9381 20.9381 21.2701 21.2701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2759 ( 6164 PWs) bands (ev): -60.9989 -60.9989 -60.9878 -60.9878 -60.9878 -60.9878 -36.4235 -36.4234 -36.4195 -36.4195 -36.4155 -36.4154 -30.9548 -30.9545 -30.9523 -30.9522 -30.9176 -30.9175 -20.1810 -20.1787 -20.0907 -20.0900 -20.0680 -20.0677 -20.0468 -20.0455 -19.9846 -19.9841 -19.9512 -19.9510 -13.9867 -13.9830 -13.9718 -13.9693 -13.9589 -13.9571 -11.9433 -11.9429 -11.9063 -11.9035 -11.8739 -11.8726 -11.8464 -11.8425 -11.8380 -11.8360 -11.8246 -11.8244 8.3134 8.3148 9.0329 9.0340 9.7339 9.7348 12.2168 12.2321 12.4844 12.5185 13.0203 13.0324 13.6898 13.7854 14.4233 14.5085 14.5302 14.5624 14.8069 14.8124 14.8369 14.8946 15.3587 15.3853 15.3911 15.4206 15.4714 15.5539 15.7811 15.8286 16.3943 16.4491 16.4646 16.4947 16.4985 16.5497 16.7157 16.9304 17.0988 17.1036 17.5412 17.5660 17.7904 17.9578 18.1307 18.2336 18.6793 18.7599 18.9262 18.9327 19.1867 19.2167 19.2683 19.3922 19.7382 19.7979 19.8176 19.8754 19.9001 19.9841 20.5462 20.5602 20.5897 20.6626 20.8947 21.0040 21.2125 21.2988 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 0.9988 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 k = 0.0000-0.5774 0.5517 ( 6162 PWs) bands (ev): -60.9983 -60.9983 -60.9872 -60.9872 -60.9872 -60.9872 -36.4192 -36.4192 -36.4151 -36.4151 -36.4111 -36.4110 -30.9578 -30.9574 -30.9555 -30.9553 -30.9215 -30.9214 -20.1891 -20.1859 -20.0902 -20.0901 -20.0875 -20.0849 -20.0728 -20.0694 -19.9939 -19.9932 -19.9502 -19.9500 -14.0008 -13.9985 -13.9839 -13.9829 -13.9700 -13.9679 -11.9469 -11.9446 -11.9159 -11.9122 -11.8957 -11.8942 -11.8797 -11.8756 -11.8690 -11.8675 -11.8451 -11.8429 8.8286 8.8297 9.5564 9.5620 9.8943 9.8976 12.1358 12.1936 13.1184 13.1887 13.2112 13.3975 13.6790 13.6981 14.0342 14.0812 14.6538 14.7715 14.7760 14.8557 14.8823 14.9455 15.0053 15.0505 15.4348 15.4913 15.4984 15.5562 15.6023 15.6623 15.9976 15.9988 16.0732 16.2125 16.3529 16.4093 16.4313 16.4397 16.8037 16.9729 17.2264 17.2551 17.5878 17.6743 17.8337 18.0131 19.0217 19.0952 19.1244 19.1374 19.4713 19.5136 19.5823 19.6380 20.0808 20.1116 20.1954 20.2174 20.3598 20.4203 20.7137 20.7148 20.7334 20.8786 21.0478 21.0838 21.3686 21.3725 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 0.4365 0.0035 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8276 ( 6168 PWs) bands (ev): -60.9978 -60.9978 -60.9868 -60.9868 -60.9867 -60.9867 -36.4158 -36.4158 -36.4117 -36.4117 -36.4075 -36.4075 -30.9602 -30.9599 -30.9580 -30.9579 -30.9246 -30.9245 -20.1956 -20.1940 -20.1069 -20.1068 -20.0948 -20.0939 -20.0812 -20.0799 -19.9998 -19.9995 -19.9493 -19.9493 -14.0123 -14.0119 -13.9942 -13.9939 -13.9789 -13.9780 -11.9587 -11.9565 -11.9420 -11.9400 -11.9287 -11.9281 -11.8950 -11.8920 -11.8725 -11.8721 -11.8432 -11.8420 9.3937 9.3939 9.9717 9.9723 10.1088 10.1112 11.6255 11.6416 13.0955 13.1268 13.2136 13.2832 13.9780 14.0156 14.3348 14.3578 14.5267 14.5956 14.6824 14.7529 14.9382 14.9583 15.0016 15.0492 15.5671 15.5784 15.6124 15.6934 15.7670 15.8473 16.0026 16.0153 16.1534 16.1712 16.2795 16.3814 16.4915 16.4989 16.7320 16.8905 17.0686 17.0839 17.4585 17.4907 17.5248 17.6411 18.9853 19.0133 19.3073 19.3115 19.4417 19.4564 19.5074 19.5172 20.0942 20.1428 20.3657 20.3874 20.7253 20.7726 20.9050 20.9050 21.0478 21.1318 21.2006 21.2276 21.3047 21.3495 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 0.9185 0.5905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6147 PWs) bands (ev): -60.9991 -60.9991 -60.9880 -60.9880 -60.9880 -60.9880 -36.4251 -36.4251 -36.4214 -36.4214 -36.4173 -36.4173 -30.9533 -30.9533 -30.9508 -30.9508 -30.9159 -30.9159 -20.1769 -20.1769 -20.0921 -20.0921 -20.0582 -20.0582 -20.0348 -20.0348 -19.9796 -19.9796 -19.9515 -19.9515 -13.9772 -13.9772 -13.9676 -13.9676 -13.9521 -13.9521 -11.9409 -11.9409 -11.9114 -11.9114 -11.8725 -11.8725 -11.8243 -11.8243 -11.8135 -11.8135 -11.8106 -11.8106 8.0575 8.0575 9.0514 9.0514 9.4595 9.4595 12.1081 12.1081 12.2352 12.2352 12.7461 12.7461 14.0722 14.0722 14.2584 14.2584 14.4544 14.4544 14.8635 14.8635 15.0197 15.0197 15.4713 15.4713 15.6664 15.6664 15.7461 15.7461 15.9813 15.9813 16.4284 16.4284 16.5103 16.5103 17.0617 17.0617 17.1174 17.1174 17.3548 17.3548 17.5447 17.5447 17.9045 17.9045 18.2074 18.2074 18.5105 18.5105 18.6437 18.6437 19.0575 19.0575 19.2004 19.2004 19.4018 19.4018 19.6008 19.6008 19.9652 19.9652 20.6617 20.6617 20.6896 20.6896 20.8216 20.8216 21.1881 21.1881 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 0.0530 0.0530 0.0000 0.0000 0.0000 0.0000 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 0.2759 ( 6170 PWs) bands (ev): -60.9989 -60.9989 -60.9878 -60.9878 -60.9878 -60.9878 -36.4235 -36.4235 -36.4196 -36.4196 -36.4154 -36.4154 -30.9547 -30.9546 -30.9523 -30.9522 -30.9176 -30.9176 -20.1804 -20.1793 -20.0905 -20.0902 -20.0680 -20.0677 -20.0466 -20.0459 -19.9844 -19.9843 -19.9512 -19.9510 -13.9844 -13.9840 -13.9722 -13.9717 -13.9580 -13.9566 -11.9407 -11.9406 -11.9105 -11.9087 -11.8720 -11.8719 -11.8470 -11.8434 -11.8332 -11.8328 -11.8269 -11.8269 8.2673 8.2684 9.2198 9.2232 9.5727 9.5775 12.3210 12.3484 12.4507 12.4627 12.8578 12.8594 13.9386 14.0066 14.2576 14.2682 14.4761 14.5109 14.9244 14.9357 14.9899 15.0289 15.2144 15.2910 15.4416 15.5004 15.6220 15.6764 15.8464 15.8656 16.1141 16.1892 16.3100 16.3144 16.4732 16.5328 16.7725 16.8060 17.2978 17.3537 17.5507 17.6083 17.8743 17.9055 18.2625 18.3326 18.6070 18.6587 18.9333 18.9597 19.1260 19.1490 19.2871 19.2969 19.5478 19.5757 19.7785 19.8800 20.0569 20.1088 20.4984 20.5401 20.8998 20.9064 20.9596 20.9857 21.1094 21.1198 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 0.9981 0.9866 0.0004 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 k = 0.2500 0.4330 0.5517 ( 6165 PWs) bands (ev): -60.9983 -60.9983 -60.9872 -60.9872 -60.9872 -60.9872 -36.4193 -36.4192 -36.4151 -36.4151 -36.4110 -36.4110 -30.9577 -30.9575 -30.9555 -30.9553 -30.9215 -30.9214 -20.1883 -20.1867 -20.0903 -20.0900 -20.0865 -20.0859 -20.0720 -20.0703 -19.9936 -19.9934 -19.9502 -19.9500 -14.0001 -13.9999 -13.9827 -13.9827 -13.9697 -13.9689 -11.9455 -11.9434 -11.9170 -11.9169 -11.8950 -11.8935 -11.8820 -11.8776 -11.8631 -11.8628 -11.8473 -11.8453 8.8102 8.8116 9.6466 9.6486 9.8231 9.8292 12.2460 12.2769 12.9268 12.9431 13.1078 13.1143 14.0038 14.0558 14.2654 14.3275 14.5514 14.5547 14.6316 14.6445 14.8560 14.8894 15.0854 15.1959 15.4175 15.4486 15.6005 15.6950 15.7004 15.7534 15.8837 15.9777 16.0853 16.1525 16.1921 16.2352 16.4177 16.4687 16.8692 17.0406 17.2024 17.2140 17.6923 17.7329 17.7563 17.9845 19.0487 19.0707 19.1864 19.1903 19.4869 19.5205 19.6638 19.6985 19.9857 20.0038 20.0750 20.0855 20.2552 20.2780 20.6657 20.7157 20.8712 21.0088 21.1457 21.1905 21.2496 21.2861 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 0.0965 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8276 ( 6168 PWs) bands (ev): -60.9978 -60.9978 -60.9867 -60.9867 -60.9867 -60.9867 -36.4158 -36.4158 -36.4115 -36.4115 -36.4077 -36.4077 -30.9600 -30.9599 -30.9580 -30.9579 -30.9246 -30.9246 -20.1951 -20.1943 -20.1070 -20.1070 -20.0946 -20.0943 -20.0807 -20.0801 -19.9997 -19.9996 -19.9494 -19.9493 -14.0130 -14.0130 -13.9923 -13.9921 -13.9795 -13.9794 -11.9580 -11.9564 -11.9420 -11.9415 -11.9289 -11.9287 -11.8950 -11.8922 -11.8704 -11.8691 -11.8448 -11.8438 9.3953 9.3956 10.0120 10.0135 10.0576 10.0606 11.6552 11.6615 13.0434 13.0473 13.2355 13.2520 14.2291 14.2331 14.3268 14.3402 14.4661 14.4931 14.6485 14.7042 14.8272 14.8449 15.0002 15.0249 15.5794 15.5919 15.6224 15.6948 15.8110 15.8342 16.0190 16.0575 16.1352 16.2022 16.3234 16.3465 16.4422 16.5024 16.7431 16.8940 17.1140 17.1324 17.4796 17.4838 17.5049 17.6624 19.0263 19.0479 19.2936 19.2988 19.4357 19.4428 19.4965 19.4968 20.1590 20.1831 20.2364 20.2714 20.5588 20.6029 20.9965 21.0121 21.1020 21.1491 21.1951 21.2265 21.3727 21.3971 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 0.3566 0.1016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.0182 ev ! total energy = -924.06780421 Ry Harris-Foulkes estimate = -924.06780421 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.65082167 Ry hartree contribution = 133.26495649 Ry xc contribution = -194.25393728 Ry ewald contribution = -701.42750980 Ry smearing contrib. (-TS) = -0.00049195 Ry convergence has been achieved in 11 iterations Writing output data file NbReSi.save init_run : 11.31s CPU 22.30s WALL ( 1 calls) electrons : 237.77s CPU 245.34s WALL ( 1 calls) Called by init_run: wfcinit : 5.89s CPU 6.88s WALL ( 1 calls) potinit : 0.47s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 202.52s CPU 208.00s WALL ( 12 calls) sum_band : 27.31s CPU 27.70s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.98s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.38s CPU 0.62s WALL ( 12 calls) newd : 8.00s CPU 8.23s WALL ( 12 calls) mix_rho : 0.30s CPU 1.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.32s WALL ( 400 calls) cegterg : 195.28s CPU 200.47s WALL ( 192 calls) Called by sum_band: sum_band:bec : 4.60s CPU 4.66s WALL ( 192 calls) addusdens : 2.68s CPU 2.72s WALL ( 12 calls) Called by *egterg: h_psi : 85.99s CPU 87.74s WALL ( 758 calls) s_psi : 16.93s CPU 17.01s WALL ( 758 calls) g_psi : 0.16s CPU 0.14s WALL ( 550 calls) cdiaghg : 64.30s CPU 65.61s WALL ( 726 calls) cegterg:over : 14.29s CPU 14.23s WALL ( 550 calls) cegterg:upda : 3.91s CPU 3.95s WALL ( 550 calls) cegterg:last : 2.30s CPU 2.32s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 57.06s CPU 57.73s WALL ( 758 calls) h_psi:vnl : 28.81s CPU 29.85s WALL ( 758 calls) add_vuspsi : 12.58s CPU 13.01s WALL ( 758 calls) General routines calbec : 23.10s CPU 23.69s WALL ( 950 calls) fft : 0.77s CPU 1.76s WALL ( 366 calls) ffts : 0.05s CPU 0.13s WALL ( 96 calls) fftw : 65.50s CPU 66.20s WALL ( 268452 calls) interpolate : 0.14s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 40.20s CPU 40.74s WALL ( 268914 calls) PWSCF : 4m20.12s CPU 5m 6.48s WALL This run was terminated on: 0:24:36 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=