Program PWSCF v.5.1.1 starts on 5Dec2015 at 7:10:27 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 68 51 14 2848 1834 268 Max 69 52 15 2853 1858 273 Sum 3307 2491 685 136855 88763 12941 bravais-lattice index = 14 lattice parameter (alat) = 13.4193 a.u. unit-cell volume = 1857.8337 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 267.0000 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)= 13.419322 celldm(2)= 1.000000 celldm(3)= 0.887737 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 0.887737 ) 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 1.126459 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Br 7.00 79.90400 Br( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 13 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 0.2816148), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5632297), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2816148), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5632297), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2816148), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5632297), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2816148), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5632297), wk = 0.0937500 k( 13) = ( 0.0000000 -0.2886751 0.2816148), 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 = 0.0937500 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 k( 13) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 136855 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 88763 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 472, 112) NL pseudopotentials 0.84 Mb ( 236, 234) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2853) G-vector shells 0.01 Mb ( 1374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 472, 448) Each subspace H/S matrix 3.06 Mb ( 448, 448) Each matrix 0.80 Mb ( 234, 2, 112) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 93.99582, renormalised to 94.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 61.9 secs per-process dynamical memory: 66.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 97.9 secs total energy = -584.61689587 Ry Harris-Foulkes estimate = -584.85839852 Ry estimated scf accuracy < 0.59636029 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 115.8 secs total energy = -584.69404188 Ry Harris-Foulkes estimate = -584.71997759 Ry estimated scf accuracy < 0.09244253 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.83E-05, avg # of iterations = 4.2 total cpu time spent up to now is 134.3 secs total energy = -584.69944216 Ry Harris-Foulkes estimate = -584.70457747 Ry estimated scf accuracy < 0.02525245 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 4.1 total cpu time spent up to now is 153.4 secs total energy = -584.70173098 Ry Harris-Foulkes estimate = -584.70176719 Ry estimated scf accuracy < 0.00482836 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 4.8 total cpu time spent up to now is 172.0 secs total energy = -584.70198969 Ry Harris-Foulkes estimate = -584.70191206 Ry estimated scf accuracy < 0.00102033 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.2 total cpu time spent up to now is 188.4 secs total energy = -584.70204756 Ry Harris-Foulkes estimate = -584.70205261 Ry estimated scf accuracy < 0.00005151 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 3.8 total cpu time spent up to now is 209.4 secs total energy = -584.70205651 Ry Harris-Foulkes estimate = -584.70205998 Ry estimated scf accuracy < 0.00001138 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.4 total cpu time spent up to now is 230.8 secs total energy = -584.70205886 Ry Harris-Foulkes estimate = -584.70205926 Ry estimated scf accuracy < 0.00000149 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.2 total cpu time spent up to now is 251.7 secs total energy = -584.70205921 Ry Harris-Foulkes estimate = -584.70205918 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.5 total cpu time spent up to now is 270.2 secs total energy = -584.70205925 Ry Harris-Foulkes estimate = -584.70205924 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 3.1 total cpu time spent up to now is 289.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11043 PWs) bands (ev): -47.9246 -47.9246 -47.8544 -47.8544 -47.8544 -47.8544 -25.5226 -25.5226 -25.5162 -25.5162 -25.3879 -25.3879 -23.6125 -23.6125 -23.4555 -23.4555 -23.4436 -23.4436 -23.3604 -23.3604 -23.1756 -23.1756 -23.0446 -23.0446 -8.8983 -8.8983 -8.2631 -8.2631 -8.2586 -8.2586 -8.0186 -8.0186 -7.7945 -7.7945 -7.5261 -7.5261 -7.5205 -7.5205 -5.0486 -5.0486 1.3716 1.3716 1.4589 1.4589 1.4688 1.4688 1.7163 1.7163 2.5800 2.5800 2.6083 2.6083 2.6639 2.6639 2.8806 2.8806 2.8853 2.8853 3.4989 3.4989 3.6079 3.6079 3.6609 3.6609 3.7218 3.7218 4.0634 4.0634 4.2204 4.2204 4.2631 4.2631 4.3891 4.3891 4.6089 4.6089 4.6620 4.6620 5.0589 5.0589 5.1869 5.1869 5.3347 5.3347 5.8462 5.8462 6.0120 6.0120 6.5720 6.5720 6.9946 6.9946 7.0052 7.0052 7.8877 7.8877 8.6627 8.6627 8.6998 8.6998 9.8870 9.8870 9.9736 9.9736 9.9864 9.9864 10.0989 10.0989 10.2019 10.2019 10.2659 10.2659 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 k = 0.0000 0.0000 0.2816 ( 11091 PWs) bands (ev): -47.9247 -47.9247 -47.8546 -47.8546 -47.8546 -47.8546 -25.5226 -25.5226 -25.5163 -25.5163 -25.3880 -25.3880 -23.6126 -23.6126 -23.4555 -23.4555 -23.4437 -23.4437 -23.3604 -23.3604 -23.1756 -23.1756 -23.0446 -23.0446 -8.8542 -8.8542 -8.2688 -8.2684 -8.2646 -8.2646 -8.0325 -8.0325 -7.8410 -7.8410 -7.5177 -7.5175 -7.5114 -7.5114 -5.0513 -5.0513 1.4305 1.4460 1.4493 1.4493 1.5088 1.5088 1.9089 1.9089 2.3919 2.3945 2.3945 2.4223 2.4571 2.4571 2.8905 2.8905 2.9092 2.9119 3.4230 3.4230 3.5016 3.5016 3.8742 3.8875 3.9034 3.9034 4.2087 4.2087 4.2636 4.2816 4.4161 4.4161 4.5371 4.5371 4.7106 4.7106 4.7428 4.7659 4.7680 4.7680 5.1194 5.1194 5.1958 5.1978 5.7535 5.7535 5.9845 5.9862 6.5627 6.5627 6.9399 6.9399 6.9430 6.9571 8.0728 8.0728 8.6714 8.6744 8.7114 8.7114 9.9122 9.9122 9.9979 10.0038 10.0114 10.0114 10.1767 10.1767 10.2640 10.2640 10.3361 10.3438 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 k = 0.0000 0.0000-0.5632 ( 11066 PWs) bands (ev): -47.9247 -47.9247 -47.8545 -47.8545 -47.8545 -47.8545 -25.5226 -25.5226 -25.5163 -25.5163 -25.3880 -25.3880 -23.6126 -23.6126 -23.4555 -23.4555 -23.4436 -23.4436 -23.3605 -23.3605 -23.1756 -23.1756 -23.0446 -23.0446 -8.8042 -8.8042 -8.2739 -8.2739 -8.2704 -8.2704 -8.0561 -8.0561 -7.8837 -7.8837 -7.5092 -7.5092 -7.5025 -7.5025 -5.0536 -5.0536 1.4113 1.4113 1.4311 1.4311 1.5979 1.5979 2.1245 2.1245 2.2995 2.2995 2.3424 2.3424 2.4286 2.4286 2.8572 2.8572 2.8839 2.8839 3.2412 3.2412 3.3871 3.3871 3.9760 3.9760 3.9914 3.9914 4.1799 4.1799 4.3267 4.3267 4.3942 4.3942 4.6129 4.6129 4.7817 4.7817 4.9048 4.9048 4.9408 4.9408 5.0459 5.0459 5.1408 5.1408 5.7214 5.7214 5.9615 5.9615 6.4863 6.4863 6.8671 6.8671 6.8779 6.8779 8.1981 8.1981 8.6840 8.6840 8.7242 8.7242 9.9117 9.9117 9.9976 9.9976 10.0476 10.0476 10.2358 10.2358 10.3190 10.3190 10.4111 10.4111 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 k = 0.0000 0.2887-0.0000 ( 11112 PWs) bands (ev): -47.9247 -47.9247 -47.8548 -47.8548 -47.8546 -47.8546 -25.5215 -25.5215 -25.5152 -25.5145 -25.3896 -25.3890 -23.6090 -23.6088 -23.4557 -23.4557 -23.4408 -23.4405 -23.3626 -23.3624 -23.1777 -23.1774 -23.0496 -23.0496 -8.8048 -8.7974 -8.3416 -8.3345 -8.2669 -8.2669 -8.0400 -8.0381 -7.7757 -7.7732 -7.5618 -7.5595 -7.5162 -7.5160 -5.0687 -5.0669 1.4905 1.5302 1.6765 1.6772 1.7954 1.8142 1.9826 2.0192 2.3694 2.4093 2.4425 2.4740 2.7443 2.7544 2.9252 2.9639 2.9667 2.9880 3.3056 3.3669 3.4716 3.5205 3.5973 3.6751 3.7111 3.7814 3.9320 3.9712 4.0313 4.1052 4.1875 4.2755 4.3148 4.3333 4.4878 4.5117 4.6803 4.6843 4.7312 4.7385 5.0203 5.0895 5.2025 5.3063 5.4459 5.5917 5.8256 5.8492 6.5634 6.5833 6.9849 6.9998 7.0501 7.0612 7.8898 7.9114 8.6919 8.6926 8.7337 8.7440 9.4814 9.4903 9.6848 9.7008 9.9820 9.9883 10.1228 10.1254 10.2578 10.2896 10.4088 10.4199 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 k = 0.0000 0.2887 0.2816 ( 11113 PWs) bands (ev): -47.9246 -47.9246 -47.8549 -47.8549 -47.8546 -47.8546 -25.5215 -25.5215 -25.5152 -25.5145 -25.3897 -25.3890 -23.6090 -23.6088 -23.4557 -23.4557 -23.4408 -23.4405 -23.3626 -23.3624 -23.1778 -23.1774 -23.0496 -23.0496 -8.7682 -8.7604 -8.3344 -8.3279 -8.2725 -8.2725 -8.0447 -8.0420 -7.8155 -7.8127 -7.5748 -7.5720 -7.5075 -7.5073 -5.0736 -5.0716 1.6037 1.6179 1.6500 1.6542 1.7713 1.8061 2.0750 2.0971 2.2620 2.2673 2.3940 2.4249 2.5733 2.5988 2.9611 2.9747 3.0496 3.0807 3.3683 3.4408 3.4537 3.5060 3.6140 3.7005 3.7585 3.8314 3.9383 3.9447 4.1009 4.1716 4.3345 4.3411 4.4519 4.4558 4.5007 4.5898 4.6464 4.6785 4.6931 4.7340 4.9014 5.0341 5.1697 5.1927 5.3918 5.4539 5.8168 5.8188 6.5267 6.5480 6.9046 6.9180 7.0227 7.0365 8.0513 8.0793 8.6910 8.6937 8.7456 8.7584 9.5422 9.5427 9.6723 9.6737 9.9669 9.9678 10.0675 10.0814 10.3072 10.3417 10.4387 10.4477 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 k = 0.0000 0.2887-0.5632 ( 11086 PWs) bands (ev): -47.9245 -47.9245 -47.8548 -47.8548 -47.8546 -47.8546 -25.5215 -25.5214 -25.5152 -25.5145 -25.3897 -25.3890 -23.6090 -23.6088 -23.4557 -23.4557 -23.4408 -23.4405 -23.3627 -23.3625 -23.1778 -23.1774 -23.0496 -23.0496 -8.7257 -8.7173 -8.3409 -8.3348 -8.2677 -8.2675 -8.0522 -8.0484 -7.8574 -7.8546 -7.5705 -7.5679 -7.5135 -7.5134 -5.0785 -5.0764 1.6311 1.6329 1.6581 1.6709 1.7832 1.8176 2.0557 2.0785 2.3148 2.3255 2.3586 2.3843 2.5795 2.6227 2.8534 2.9480 3.0492 3.1275 3.2553 3.3289 3.4019 3.5037 3.6828 3.7631 3.7945 3.8829 4.0749 4.1149 4.1456 4.1849 4.2670 4.2704 4.3287 4.4471 4.5038 4.6071 4.7472 4.7696 4.8777 4.8989 4.9369 4.9686 5.1155 5.1514 5.3331 5.3610 5.7632 5.7661 6.4550 6.4591 6.8811 6.8994 6.9544 6.9628 8.1799 8.2199 8.7038 8.7039 8.7406 8.7625 9.5038 9.5108 9.6974 9.7033 9.9628 9.9683 10.0990 10.1023 10.3970 10.4296 10.4765 10.5073 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 k = 0.0000-0.5774 0.0000 ( 11110 PWs) bands (ev): -47.9244 -47.9244 -47.8551 -47.8551 -47.8546 -47.8546 -25.5206 -25.5206 -25.5132 -25.5132 -25.3908 -25.3908 -23.6051 -23.6051 -23.4561 -23.4561 -23.4374 -23.4374 -23.3646 -23.3646 -23.1796 -23.1796 -23.0547 -23.0547 -8.5904 -8.5904 -8.5358 -8.5358 -8.2729 -8.2729 -8.0541 -8.0541 -7.7448 -7.7448 -7.6056 -7.6056 -7.5093 -7.5093 -5.0861 -5.0861 1.8353 1.8353 1.9392 1.9392 2.0815 2.0815 2.1802 2.1802 2.4447 2.4447 2.7198 2.7198 2.7831 2.7831 2.8180 2.8180 2.9363 2.9363 3.0442 3.0442 3.3429 3.3429 3.4276 3.4276 3.6036 3.6036 3.6870 3.6870 4.0778 4.0778 4.1764 4.1764 4.2386 4.2386 4.4429 4.4429 4.4947 4.4947 4.8263 4.8263 4.9429 4.9429 5.0659 5.0659 5.2768 5.2768 5.7363 5.7363 6.5923 6.5923 6.9316 6.9316 7.1041 7.1041 7.8709 7.8709 8.7271 8.7271 8.8015 8.8015 9.3042 9.3042 9.5187 9.5188 9.9701 9.9701 10.0619 10.0619 10.1368 10.1368 10.4519 10.4519 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 k = 0.0000-0.5774 0.2816 ( 11088 PWs) bands (ev): -47.9244 -47.9244 -47.8549 -47.8549 -47.8545 -47.8545 -25.5206 -25.5206 -25.5131 -25.5131 -25.3908 -25.3908 -23.6051 -23.6051 -23.4561 -23.4561 -23.4374 -23.4374 -23.3646 -23.3646 -23.1796 -23.1796 -23.0547 -23.0547 -8.5741 -8.5730 -8.5130 -8.5119 -8.2681 -8.2680 -8.0525 -8.0525 -7.7664 -7.7663 -7.6341 -7.6340 -7.5153 -7.5153 -5.0934 -5.0934 1.7473 1.7502 1.9295 1.9364 2.1733 2.1750 2.2413 2.3126 2.4049 2.4287 2.5041 2.5204 2.7944 2.8428 2.8625 2.8739 2.8783 2.9653 3.1098 3.1431 3.2626 3.2781 3.6132 3.6416 3.6972 3.7067 3.8048 3.8225 3.9946 4.0897 4.1255 4.1626 4.2336 4.2637 4.3123 4.3420 4.5143 4.5449 4.8059 4.8139 4.9253 4.9360 4.9850 5.0398 5.2326 5.2504 5.7000 5.7023 6.5057 6.5174 6.9148 6.9178 7.0664 7.0676 7.9939 7.9969 8.7240 8.7294 8.7966 8.8019 9.2603 9.2737 9.5217 9.5236 9.9453 9.9480 10.0805 10.1134 10.2576 10.2701 10.3693 10.3874 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 k = 0.0000-0.5774-0.5632 ( 11108 PWs) bands (ev): -47.9243 -47.9243 -47.8551 -47.8551 -47.8547 -47.8547 -25.5206 -25.5206 -25.5132 -25.5132 -25.3908 -25.3908 -23.6051 -23.6051 -23.4561 -23.4561 -23.4375 -23.4375 -23.3647 -23.3647 -23.1796 -23.1796 -23.0547 -23.0547 -8.5550 -8.5550 -8.4886 -8.4886 -8.2631 -8.2631 -8.0492 -8.0492 -7.7911 -7.7911 -7.6632 -7.6632 -7.5214 -7.5214 -5.1006 -5.1006 1.7270 1.7270 1.9122 1.9122 2.1608 2.1608 2.2534 2.2534 2.4262 2.4262 2.6070 2.6070 2.7193 2.7193 2.8967 2.8967 2.9806 2.9806 3.1915 3.1915 3.2876 3.2876 3.6616 3.6616 3.7100 3.7100 3.9058 3.9058 4.0932 4.0932 4.1381 4.1381 4.2363 4.2363 4.2920 4.2920 4.6209 4.6209 4.7945 4.7945 4.9077 4.9077 4.9656 4.9656 5.1138 5.1138 5.6626 5.6626 6.4496 6.4496 6.9040 6.9040 7.0241 7.0241 8.1227 8.1227 8.7185 8.7185 8.7811 8.7811 9.2599 9.2599 9.5294 9.5294 9.9101 9.9101 10.0151 10.0151 10.4544 10.4544 10.4690 10.4690 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 k = 0.2500 0.4330-0.0000 ( 11097 PWs) bands (ev): -47.9244 -47.9244 -47.8550 -47.8550 -47.8546 -47.8546 -25.5215 -25.5191 -25.5151 -25.5119 -25.3913 -25.3902 -23.6060 -23.6042 -23.4582 -23.4534 -23.4404 -23.4351 -23.3657 -23.3635 -23.1831 -23.1759 -23.0576 -23.0519 -8.6418 -8.6311 -8.4332 -8.4259 -8.3528 -8.3457 -8.0405 -8.0305 -7.7490 -7.7453 -7.6136 -7.6108 -7.5053 -7.5003 -5.0865 -5.0850 1.7733 1.8238 1.9628 1.9689 2.0886 2.1505 2.2392 2.3146 2.3781 2.4191 2.5099 2.5508 2.6724 2.7381 2.7416 2.8443 2.9905 3.0591 3.0926 3.1831 3.2414 3.3325 3.4919 3.5490 3.6349 3.7083 3.7981 3.8857 3.9793 4.0358 4.0584 4.1540 4.1635 4.1890 4.3076 4.4715 4.5748 4.6201 4.6720 4.7636 4.8923 4.9379 5.0831 5.1706 5.3195 5.4096 5.5754 5.5980 6.6369 6.6521 6.9560 6.9694 7.0495 7.0528 7.9385 7.9454 8.5587 8.6014 8.8913 8.9171 9.4051 9.4112 9.5696 9.5744 9.7824 9.8094 10.0514 10.0618 10.2044 10.2595 10.2784 10.3170 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 k = 0.2500 0.4330 0.2816 ( 11089 PWs) bands (ev): -47.9243 -47.9243 -47.8550 -47.8550 -47.8546 -47.8546 -25.5215 -25.5191 -25.5151 -25.5119 -25.3913 -25.3902 -23.6060 -23.6042 -23.4582 -23.4535 -23.4404 -23.4351 -23.3657 -23.3635 -23.1831 -23.1759 -23.0576 -23.0519 -8.6172 -8.6064 -8.4274 -8.4202 -8.3372 -8.3306 -8.0385 -8.0291 -7.7718 -7.7678 -7.6386 -7.6354 -7.5146 -7.5099 -5.0940 -5.0924 1.7869 1.8120 1.9794 2.0269 2.0711 2.0841 2.1538 2.2038 2.3662 2.4357 2.5156 2.5808 2.7104 2.7453 2.8412 2.8734 2.9434 2.9875 3.2641 3.2898 3.3568 3.3706 3.4947 3.5660 3.6867 3.7421 3.7548 3.8082 3.9724 4.0466 4.1205 4.1603 4.1767 4.2483 4.4279 4.5214 4.5557 4.6308 4.7197 4.7393 4.8289 4.8814 5.0597 5.0822 5.2144 5.3116 5.5329 5.5451 6.5797 6.5947 6.9202 6.9348 7.0335 7.0413 8.0549 8.0707 8.5731 8.6153 8.8703 8.9017 9.3906 9.3995 9.5379 9.5454 9.7401 9.7608 10.1160 10.1452 10.2337 10.2594 10.3520 10.3975 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 k = 0.2500 0.4330-0.5632 ( 11082 PWs) bands (ev): -47.9244 -47.9244 -47.8550 -47.8550 -47.8545 -47.8545 -25.5214 -25.5191 -25.5151 -25.5119 -25.3913 -25.3903 -23.6060 -23.6042 -23.4582 -23.4535 -23.4404 -23.4351 -23.3657 -23.3635 -23.1831 -23.1759 -23.0576 -23.0519 -8.5911 -8.5800 -8.4214 -8.4144 -8.3205 -8.3146 -8.0355 -8.0268 -7.7995 -7.7950 -7.6620 -7.6582 -7.5243 -7.5201 -5.1014 -5.0997 1.7990 1.8048 1.9523 1.9703 2.0322 2.0480 2.1365 2.1873 2.4074 2.4904 2.6386 2.6577 2.6937 2.7521 2.7995 2.8420 2.9413 3.0373 3.2348 3.2722 3.4292 3.4897 3.5209 3.5863 3.6982 3.7062 3.7464 3.8752 3.9971 4.0709 4.1531 4.1703 4.2541 4.3155 4.4298 4.5189 4.6056 4.6425 4.7284 4.7579 4.8804 4.9003 4.9850 5.0410 5.0839 5.1190 5.4603 5.4823 6.5365 6.5519 6.8716 6.8852 7.0312 7.0399 8.1654 8.1875 8.5795 8.6210 8.8504 8.8843 9.3906 9.3965 9.5022 9.5069 9.6910 9.7004 10.0604 10.0989 10.3608 10.3885 10.4981 10.5189 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 k = 0.0000-0.2887 0.2816 ( 11113 PWs) bands (ev): -47.9246 -47.9246 -47.8549 -47.8549 -47.8546 -47.8546 -25.5215 -25.5215 -25.5152 -25.5145 -25.3897 -25.3890 -23.6090 -23.6088 -23.4557 -23.4557 -23.4408 -23.4405 -23.3626 -23.3624 -23.1778 -23.1774 -23.0496 -23.0496 -8.7667 -8.7588 -8.3476 -8.3408 -8.2620 -8.2618 -8.0443 -8.0417 -7.8157 -7.8132 -7.5586 -7.5564 -7.5223 -7.5223 -5.0738 -5.0719 1.5752 1.6163 1.6781 1.6837 1.7889 1.8176 2.0273 2.0842 2.2218 2.2507 2.5380 2.5533 2.5883 2.5996 2.7170 2.7676 3.0721 3.1597 3.3922 3.4506 3.4858 3.5376 3.6234 3.7040 3.7687 3.8016 4.0073 4.0840 4.1196 4.1553 4.2425 4.2625 4.3221 4.3604 4.4192 4.4882 4.7033 4.7994 4.8555 4.9036 5.0263 5.0504 5.0872 5.1363 5.3666 5.4456 5.7660 5.7827 6.5229 6.5269 6.9616 6.9776 6.9875 6.9902 8.0474 8.0812 8.7007 8.7054 8.7345 8.7512 9.4517 9.4647 9.7199 9.7291 9.9903 9.9955 10.2279 10.2476 10.2901 10.2995 10.3391 10.3424 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 the Fermi energy is 7.5755 ev ! total energy = -584.70205926 Ry Harris-Foulkes estimate = -584.70205925 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.02503518 Ry hartree contribution = 156.81393535 Ry xc contribution = -121.81581869 Ry ewald contribution = -373.67514075 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Nb3SBr7.save init_run : 15.79s CPU 36.01s WALL ( 1 calls) electrons : 220.77s CPU 228.05s WALL ( 1 calls) Called by init_run: wfcinit : 5.97s CPU 7.29s WALL ( 1 calls) potinit : 0.79s CPU 2.93s WALL ( 1 calls) Called by electrons: c_bands : 185.39s CPU 189.23s WALL ( 12 calls) sum_band : 28.45s CPU 29.13s WALL ( 12 calls) v_of_rho : 0.61s CPU 1.83s WALL ( 12 calls) v_h : 0.11s CPU 0.12s WALL ( 12 calls) v_xc : 0.51s CPU 1.15s WALL ( 12 calls) newd : 5.82s CPU 6.20s WALL ( 12 calls) mix_rho : 0.46s CPU 1.68s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.37s WALL ( 325 calls) cegterg : 179.98s CPU 183.49s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.95s CPU 2.05s WALL ( 156 calls) addusdens : 2.55s CPU 2.56s WALL ( 12 calls) Called by *egterg: h_psi : 98.83s CPU 100.29s WALL ( 641 calls) s_psi : 10.01s CPU 10.15s WALL ( 641 calls) g_psi : 0.15s CPU 0.18s WALL ( 472 calls) cdiaghg : 43.53s CPU 43.74s WALL ( 615 calls) cegterg:over : 13.36s CPU 13.28s WALL ( 472 calls) cegterg:upda : 4.37s CPU 4.44s WALL ( 472 calls) cegterg:last : 2.64s CPU 2.68s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 78.42s CPU 79.06s WALL ( 641 calls) h_psi:vnl : 20.11s CPU 20.90s WALL ( 641 calls) add_vuspsi : 8.25s CPU 8.58s WALL ( 641 calls) General routines calbec : 16.75s CPU 17.03s WALL ( 797 calls) fft : 0.84s CPU 2.64s WALL ( 366 calls) ffts : 0.10s CPU 0.11s WALL ( 96 calls) fftw : 89.64s CPU 89.97s WALL ( 207056 calls) interpolate : 0.26s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 49.83s CPU 49.17s WALL ( 207518 calls) PWSCF : 4m 7.93s CPU 5m10.51s WALL This run was terminated on: 7:15:34 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=