Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:49 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 59 16 6619 4022 570 Max 84 60 17 6624 4046 577 Sum 2989 2149 583 238321 145277 20675 bravais-lattice index = 14 lattice parameter (alat) = 12.7169 a.u. unit-cell volume = 3237.3541 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.716911 celldm(2)= 1.000000 celldm(3)= 1.817668 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 1.817668 ) 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 0.550155 ) PseudoPot. # 1 for Nb read from file: /users/gautes/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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1833851), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1833851), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1833851), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1833851), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.1833851), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 238321 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 145277 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.56 Mb ( 1022, 228) NL pseudopotentials 5.83 Mb ( 511, 748) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6621) G-vector shells 0.02 Mb ( 3163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.22 Mb ( 1022, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 5.20 Mb ( 748, 2, 228) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 189.99194, renormalised to 190.00000 Starting wfc are 284 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 2.2 total cpu time spent up to now is 51.7 secs total energy = -1263.79817119 Ry Harris-Foulkes estimate = -1264.29926969 Ry estimated scf accuracy < 0.78966611 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 76.8 secs total energy = -1263.85682630 Ry Harris-Foulkes estimate = -1264.27555258 Ry estimated scf accuracy < 0.79998276 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.9 total cpu time spent up to now is 100.3 secs total energy = -1264.03210171 Ry Harris-Foulkes estimate = -1264.12261906 Ry estimated scf accuracy < 0.23024564 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.8 total cpu time spent up to now is 121.4 secs total energy = -1264.07192386 Ry Harris-Foulkes estimate = -1264.08783010 Ry estimated scf accuracy < 0.03836251 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.2 total cpu time spent up to now is 146.7 secs total energy = -1264.07905152 Ry Harris-Foulkes estimate = -1264.08518179 Ry estimated scf accuracy < 0.01803151 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 2.4 total cpu time spent up to now is 167.1 secs total energy = -1264.08196429 Ry Harris-Foulkes estimate = -1264.08229437 Ry estimated scf accuracy < 0.00074243 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 4.0 total cpu time spent up to now is 192.1 secs total energy = -1264.08218481 Ry Harris-Foulkes estimate = -1264.08219381 Ry estimated scf accuracy < 0.00002704 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.7 total cpu time spent up to now is 213.8 secs total energy = -1264.08219218 Ry Harris-Foulkes estimate = -1264.08219360 Ry estimated scf accuracy < 0.00000338 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 3.1 total cpu time spent up to now is 236.4 secs total energy = -1264.08219311 Ry Harris-Foulkes estimate = -1264.08219319 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.9 total cpu time spent up to now is 258.6 secs total energy = -1264.08219319 Ry Harris-Foulkes estimate = -1264.08219320 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 3.4 total cpu time spent up to now is 281.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18069 PWs) bands (ev): -47.7901 -47.7901 -47.7897 -47.7897 -47.6890 -47.6890 -47.6890 -47.6890 -47.6889 -47.6889 -47.6889 -47.6889 -25.4142 -25.4142 -25.4141 -25.4141 -25.3943 -25.3943 -25.3942 -25.3942 -25.2269 -25.2269 -25.2268 -25.2268 -23.4956 -23.4956 -23.4955 -23.4955 -23.3970 -23.3970 -23.3970 -23.3970 -23.3079 -23.3079 -23.3079 -23.3079 -23.1580 -23.1580 -23.1579 -23.1579 -23.0797 -23.0797 -23.0797 -23.0797 -22.8829 -22.8829 -22.8829 -22.8829 -9.5479 -9.5479 -9.4402 -9.4402 -8.9851 -8.9851 -8.8698 -8.8698 -8.4463 -8.4463 -8.4320 -8.4320 -8.3475 -8.3475 -8.3443 -8.3443 -8.2708 -8.2708 -8.2682 -8.2682 -8.1810 -8.1810 -8.1125 -8.1125 -7.8415 -7.8415 -7.8302 -7.8302 -7.7971 -7.7971 -7.7854 -7.7854 0.8912 0.8912 0.9117 0.9117 0.9466 0.9466 0.9649 0.9649 1.0887 1.0887 1.2990 1.2990 1.3001 1.3001 1.6893 1.6893 1.7807 1.7807 1.7853 1.7853 2.0159 2.0159 2.0291 2.0291 2.0310 2.0310 2.0464 2.0464 2.2383 2.2383 2.4603 2.4603 2.4656 2.4656 2.5462 2.5462 2.6387 2.6387 2.6393 2.6393 2.9300 2.9300 3.0337 3.0337 3.0973 3.0973 3.1117 3.1117 3.1724 3.1724 3.1901 3.1901 3.3470 3.3470 3.5239 3.5239 3.5585 3.5585 3.6763 3.6763 3.7878 3.7878 3.8296 3.8296 3.8505 3.8505 3.8747 3.8747 3.9417 3.9417 3.9709 3.9709 4.0640 4.0640 4.1251 4.1251 4.1497 4.1497 4.6540 4.6540 4.6889 4.6889 4.7012 4.7012 4.7061 4.7061 4.7277 4.7277 5.1938 5.1938 5.2119 5.2119 5.2536 5.2536 5.2735 5.2735 6.3844 6.3844 6.3879 6.3879 6.8558 6.8558 6.8642 6.8642 6.9478 6.9478 6.9585 6.9585 8.1717 8.1717 8.4000 8.4000 8.9935 8.9935 9.0031 9.0031 9.0419 9.0419 9.0534 9.0534 9.9882 9.9882 10.0410 10.0410 10.0451 10.0451 10.0879 10.0879 10.0902 10.0902 10.2277 10.2277 10.4001 10.4001 10.4040 10.4040 10.4316 10.4316 10.4619 10.4619 10.4885 10.4885 10.4934 10.4934 10.7624 10.7632 10.8158 10.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1301 0.1301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 18159 PWs) bands (ev): -47.7901 -47.7901 -47.7900 -47.7900 -47.6892 -47.6892 -47.6892 -47.6892 -47.6891 -47.6891 -47.6891 -47.6891 -25.4142 -25.4142 -25.4142 -25.4142 -25.3943 -25.3943 -25.3943 -25.3943 -25.2269 -25.2269 -25.2268 -25.2268 -23.4956 -23.4956 -23.4956 -23.4956 -23.3970 -23.3970 -23.3970 -23.3970 -23.3079 -23.3079 -23.3079 -23.3079 -23.1580 -23.1580 -23.1579 -23.1579 -23.0797 -23.0797 -23.0797 -23.0797 -22.8829 -22.8829 -22.8829 -22.8829 -9.5340 -9.5340 -9.4560 -9.4560 -9.0042 -9.0042 -8.8448 -8.8448 -8.4562 -8.4562 -8.4241 -8.4241 -8.3462 -8.3462 -8.3429 -8.3429 -8.2727 -8.2727 -8.2702 -8.2702 -8.1658 -8.1658 -8.1301 -8.1301 -7.8364 -7.8364 -7.8247 -7.8247 -7.8015 -7.8015 -7.7903 -7.7903 0.9057 0.9057 0.9256 0.9256 0.9337 0.9337 0.9524 0.9524 1.1657 1.1657 1.2738 1.2738 1.3706 1.3706 1.5522 1.5522 1.8046 1.8046 1.8103 1.8103 1.8133 1.8133 1.9871 1.9871 1.9968 1.9968 2.1683 2.1683 2.3175 2.3175 2.4721 2.4721 2.4764 2.4764 2.4875 2.4875 2.6191 2.6191 2.6244 2.6244 2.9485 2.9485 3.0108 3.0108 3.1052 3.1052 3.1179 3.1179 3.1903 3.1903 3.2097 3.2097 3.4431 3.4431 3.5984 3.5984 3.6399 3.6399 3.7215 3.7215 3.7399 3.7399 3.8069 3.8069 3.8732 3.8732 3.9088 3.9088 3.9728 3.9728 4.0149 4.0149 4.0347 4.0347 4.0400 4.0400 4.1035 4.1035 4.4643 4.4643 4.6864 4.6864 4.6941 4.6941 4.7207 4.7207 4.7318 4.7318 5.1936 5.1936 5.2102 5.2102 5.2555 5.2555 5.2711 5.2711 6.3791 6.3791 6.4186 6.4186 6.8734 6.8734 6.8820 6.8820 6.9348 6.9348 6.9455 6.9455 8.2386 8.2386 8.3560 8.3560 8.9939 8.9939 9.0031 9.0031 9.0439 9.0439 9.0519 9.0519 9.9954 9.9954 10.0355 10.0355 10.0603 10.0603 10.0832 10.0832 10.0993 10.0993 10.2131 10.2131 10.4038 10.4038 10.4074 10.4074 10.4417 10.4417 10.4600 10.4600 10.4869 10.4869 10.4913 10.4913 10.7522 10.7527 10.7850 10.7852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18188 PWs) bands (ev): -47.7894 -47.7894 -47.7893 -47.7893 -47.6899 -47.6899 -47.6899 -47.6899 -47.6893 -47.6893 -47.6892 -47.6892 -25.4112 -25.4112 -25.4104 -25.4104 -25.3916 -25.3916 -25.3915 -25.3915 -25.2301 -25.2301 -25.2290 -25.2290 -23.4880 -23.4880 -23.4879 -23.4879 -23.3912 -23.3912 -23.3911 -23.3911 -23.3070 -23.3070 -23.3069 -23.3069 -23.1631 -23.1631 -23.1627 -23.1627 -23.0849 -23.0849 -23.0847 -23.0847 -22.8946 -22.8946 -22.8946 -22.8946 -9.4831 -9.4831 -9.4015 -9.4015 -8.9361 -8.9361 -8.8239 -8.8239 -8.5039 -8.5039 -8.4616 -8.4616 -8.3875 -8.3875 -8.3378 -8.3378 -8.3036 -8.3036 -8.2568 -8.2568 -8.1687 -8.1687 -8.0983 -8.0983 -7.8887 -7.8887 -7.8541 -7.8541 -7.8419 -7.8419 -7.8048 -7.8048 1.0501 1.0501 1.0790 1.0790 1.1533 1.1533 1.1689 1.1689 1.3290 1.3290 1.3542 1.3542 1.5099 1.5099 1.7164 1.7164 1.7666 1.7666 1.9153 1.9153 1.9511 1.9511 2.0269 2.0269 2.0929 2.0929 2.2914 2.2914 2.3557 2.3557 2.4970 2.4970 2.5047 2.5047 2.5325 2.5325 2.5656 2.5656 2.5979 2.5979 2.8899 2.8899 2.9839 2.9839 3.0309 3.0309 3.1176 3.1176 3.1516 3.1516 3.1902 3.1902 3.2025 3.2025 3.3912 3.3912 3.4230 3.4230 3.5173 3.5173 3.6583 3.6583 3.6685 3.6685 3.7813 3.7813 3.9093 3.9093 3.9502 3.9502 3.9611 3.9611 4.0150 4.0150 4.0528 4.0528 4.1251 4.1251 4.2927 4.2927 4.3797 4.3797 4.6442 4.6442 4.6679 4.6679 4.6850 4.6850 4.8090 4.8090 4.8888 4.8888 5.1519 5.1519 5.1786 5.1786 6.2725 6.2725 6.2859 6.2859 6.8948 6.8948 6.9370 6.9370 6.9645 6.9645 7.0217 7.0217 8.1214 8.1214 8.2774 8.2774 9.0386 9.0386 9.0484 9.0484 9.0934 9.0934 9.1361 9.1361 9.7831 9.7831 9.8858 9.8858 9.9172 9.9172 9.9293 9.9293 9.9623 9.9623 10.0216 10.0216 10.1751 10.1751 10.2296 10.2296 10.3831 10.3831 10.4350 10.4350 10.4559 10.4559 10.5994 10.5994 10.7630 10.7632 10.9075 10.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8573 0.8573 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 18165 PWs) bands (ev): -47.7894 -47.7894 -47.7893 -47.7893 -47.6899 -47.6899 -47.6898 -47.6898 -47.6893 -47.6893 -47.6892 -47.6892 -25.4112 -25.4112 -25.4104 -25.4104 -25.3916 -25.3916 -25.3915 -25.3915 -25.2301 -25.2301 -25.2290 -25.2290 -23.4879 -23.4879 -23.4879 -23.4879 -23.3912 -23.3912 -23.3911 -23.3911 -23.3070 -23.3070 -23.3069 -23.3069 -23.1631 -23.1631 -23.1627 -23.1627 -23.0849 -23.0849 -23.0847 -23.0847 -22.8946 -22.8946 -22.8946 -22.8946 -9.4744 -9.4744 -9.4100 -9.4100 -8.9538 -8.9538 -8.8038 -8.8038 -8.5054 -8.5054 -8.4622 -8.4622 -8.3875 -8.3875 -8.3382 -8.3382 -8.3021 -8.3021 -8.2561 -8.2561 -8.1525 -8.1525 -8.1167 -8.1167 -7.8909 -7.8909 -7.8528 -7.8528 -7.8421 -7.8421 -7.8037 -7.8037 1.0724 1.0724 1.0920 1.0920 1.1425 1.1425 1.1557 1.1557 1.2989 1.2989 1.3867 1.3867 1.5573 1.5573 1.6917 1.6917 1.8080 1.8080 1.8862 1.8862 1.8969 1.8969 1.9672 1.9672 2.0952 2.0952 2.2528 2.2528 2.3221 2.3221 2.5113 2.5113 2.5246 2.5246 2.5736 2.5736 2.5780 2.5780 2.6207 2.6207 2.9608 2.9608 3.0169 3.0169 3.0352 3.0352 3.0896 3.0896 3.1164 3.1164 3.1877 3.1877 3.2357 3.2357 3.3605 3.3605 3.3955 3.3955 3.5430 3.5430 3.6368 3.6368 3.7484 3.7484 3.7907 3.7907 3.8205 3.8205 3.9090 3.9090 3.9605 3.9605 4.0535 4.0535 4.0706 4.0706 4.1543 4.1543 4.2786 4.2786 4.4408 4.4408 4.5388 4.5388 4.6601 4.6601 4.6827 4.6827 4.8255 4.8255 4.8864 4.8864 5.1338 5.1338 5.1918 5.1918 6.2869 6.2869 6.2889 6.2889 6.9229 6.9229 6.9351 6.9351 6.9445 6.9445 7.0167 7.0167 8.1616 8.1616 8.2425 8.2425 9.0369 9.0369 9.0502 9.0502 9.0941 9.0941 9.1380 9.1380 9.8082 9.8082 9.8738 9.8738 9.8874 9.8874 9.9514 9.9514 9.9894 9.9894 10.0024 10.0024 10.1557 10.1557 10.2361 10.2361 10.3795 10.3795 10.4212 10.4212 10.4478 10.4479 10.5977 10.5978 10.6903 10.6903 10.8731 10.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2391 0.2391 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18194 PWs) bands (ev): -47.7888 -47.7888 -47.7887 -47.7887 -47.6906 -47.6906 -47.6905 -47.6905 -47.6893 -47.6893 -47.6893 -47.6893 -25.4078 -25.4078 -25.4078 -25.4078 -25.3882 -25.3882 -25.3882 -25.3882 -25.2324 -25.2324 -25.2324 -25.2324 -23.4800 -23.4800 -23.4800 -23.4800 -23.3850 -23.3850 -23.3850 -23.3850 -23.3058 -23.3058 -23.3058 -23.3058 -23.1682 -23.1682 -23.1682 -23.1682 -23.0901 -23.0901 -23.0901 -23.0901 -22.9065 -22.9065 -22.9065 -22.9065 -9.4048 -9.4048 -9.3720 -9.3720 -8.8063 -8.8063 -8.7838 -8.7838 -8.6139 -8.6139 -8.5461 -8.5461 -8.4045 -8.4045 -8.3386 -8.3386 -8.3276 -8.3276 -8.2404 -8.2404 -8.1567 -8.1567 -8.0895 -8.0895 -7.9308 -7.9308 -7.9150 -7.9150 -7.8608 -7.8608 -7.8128 -7.8128 1.2135 1.2135 1.2305 1.2305 1.2805 1.2805 1.3630 1.3630 1.5946 1.5946 1.6747 1.6747 1.7110 1.7110 1.8462 1.8462 1.8525 1.8525 2.1112 2.1112 2.1129 2.1129 2.1359 2.1359 2.1981 2.1981 2.2458 2.2458 2.3881 2.3881 2.4231 2.4231 2.4375 2.4375 2.4714 2.4714 2.7026 2.7026 2.7151 2.7151 2.7946 2.7946 2.8475 2.8475 2.8819 2.8819 2.9503 2.9503 2.9708 2.9708 3.1169 3.1169 3.2023 3.2023 3.2561 3.2561 3.2847 3.2847 3.4039 3.4039 3.5195 3.5195 3.5357 3.5357 3.5621 3.5621 3.6750 3.6750 3.7835 3.7835 3.8028 3.8028 4.0690 4.0690 4.1468 4.1468 4.1585 4.1585 4.2244 4.2244 4.2974 4.2974 4.3587 4.3587 4.5410 4.5410 4.5427 4.5427 4.6023 4.6023 4.6038 4.6038 5.0857 5.0857 5.1322 5.1322 6.1713 6.1713 6.2091 6.2091 6.9109 6.9109 6.9520 6.9520 7.0098 7.0098 7.0935 7.0935 8.0584 8.0584 8.0931 8.0931 9.0766 9.0766 9.0830 9.0830 9.1807 9.1807 9.1971 9.1971 9.6746 9.6746 9.7260 9.7260 9.7493 9.7493 9.7953 9.7953 9.8527 9.8527 9.9510 9.9510 10.0770 10.0770 10.1691 10.1691 10.3699 10.3699 10.4000 10.4000 10.5297 10.5297 10.5819 10.5819 10.6520 10.6520 10.8214 10.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9797 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 18204 PWs) bands (ev): -47.7888 -47.7888 -47.7887 -47.7887 -47.6906 -47.6906 -47.6905 -47.6905 -47.6893 -47.6893 -47.6893 -47.6893 -25.4078 -25.4078 -25.4078 -25.4078 -25.3882 -25.3882 -25.3882 -25.3882 -25.2324 -25.2324 -25.2324 -25.2324 -23.4800 -23.4800 -23.4800 -23.4800 -23.3850 -23.3850 -23.3850 -23.3850 -23.3058 -23.3058 -23.3058 -23.3058 -23.1682 -23.1682 -23.1682 -23.1682 -23.0901 -23.0901 -23.0901 -23.0901 -22.9065 -22.9065 -22.9065 -22.9065 -9.4023 -9.4023 -9.3739 -9.3739 -8.8177 -8.8177 -8.7765 -8.7765 -8.6106 -8.6106 -8.5474 -8.5474 -8.4026 -8.4026 -8.3384 -8.3384 -8.3274 -8.3274 -8.2407 -8.2407 -8.1515 -8.1515 -8.0943 -8.0943 -7.9292 -7.9292 -7.9177 -7.9177 -7.8598 -7.8598 -7.8136 -7.8136 1.1847 1.1847 1.2494 1.2494 1.2974 1.2974 1.3374 1.3374 1.5818 1.5818 1.6797 1.6797 1.7552 1.7552 1.8341 1.8341 1.9136 1.9136 2.0363 2.0363 2.0905 2.0905 2.1412 2.1412 2.2543 2.2543 2.2974 2.2974 2.3567 2.3567 2.3975 2.3975 2.4056 2.4056 2.4380 2.4380 2.6486 2.6486 2.7538 2.7538 2.8080 2.8080 2.8731 2.8731 2.9465 2.9465 2.9637 2.9637 2.9668 2.9668 3.0960 3.0960 3.1849 3.1849 3.2546 3.2546 3.3262 3.3262 3.3868 3.3868 3.4908 3.4908 3.5230 3.5230 3.5593 3.5593 3.6747 3.6747 3.7239 3.7239 3.8203 3.8203 4.0942 4.0942 4.1479 4.1479 4.1579 4.1579 4.2026 4.2026 4.2848 4.2848 4.4298 4.4298 4.4688 4.4688 4.5614 4.5614 4.6084 4.6084 4.6398 4.6398 5.0855 5.0855 5.1299 5.1299 6.1805 6.1805 6.2025 6.2025 6.9131 6.9131 6.9508 6.9508 7.0272 7.0272 7.0691 7.0691 8.0652 8.0652 8.0893 8.0893 9.0697 9.0697 9.0903 9.0903 9.1741 9.1741 9.2085 9.2085 9.6819 9.6819 9.7027 9.7027 9.7606 9.7606 9.7890 9.7890 9.8489 9.8489 9.9431 9.9431 10.1042 10.1042 10.1492 10.1492 10.3733 10.3733 10.3959 10.3959 10.5036 10.5036 10.5316 10.5316 10.7165 10.7166 10.8521 10.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18174 PWs) bands (ev): -47.7887 -47.7887 -47.7887 -47.7887 -47.6906 -47.6906 -47.6906 -47.6906 -47.6892 -47.6892 -47.6892 -47.6892 -25.4105 -25.4105 -25.4037 -25.4037 -25.3917 -25.3917 -25.3862 -25.3862 -25.2332 -25.2332 -25.2314 -25.2314 -23.4841 -23.4841 -23.4754 -23.4754 -23.3854 -23.3854 -23.3851 -23.3851 -23.3093 -23.3093 -23.3028 -23.3028 -23.1762 -23.1762 -23.1592 -23.1592 -23.0941 -23.0941 -23.0857 -23.0857 -22.9114 -22.9114 -22.9024 -22.9024 -9.4070 -9.4070 -9.3710 -9.3710 -8.8358 -8.8358 -8.7599 -8.7599 -8.5493 -8.5493 -8.5428 -8.5428 -8.4812 -8.4812 -8.3649 -8.3649 -8.2802 -8.2802 -8.2474 -8.2474 -8.1534 -8.1534 -8.0722 -8.0722 -7.9668 -7.9668 -7.9472 -7.9472 -7.8212 -7.8212 -7.8034 -7.8034 1.1830 1.1830 1.2387 1.2387 1.3421 1.3421 1.4354 1.4354 1.5365 1.5365 1.6124 1.6124 1.6410 1.6410 1.8472 1.8472 1.8822 1.8822 2.0485 2.0485 2.1081 2.1081 2.1515 2.1515 2.2003 2.2003 2.3388 2.3388 2.3517 2.3517 2.4101 2.4101 2.4935 2.4935 2.5824 2.5824 2.5961 2.5961 2.7026 2.7026 2.7116 2.7116 2.8199 2.8199 2.9340 2.9340 2.9594 2.9594 3.0503 3.0503 3.1180 3.1180 3.1472 3.1472 3.2090 3.2090 3.3110 3.3110 3.4201 3.4201 3.4723 3.4723 3.5449 3.5449 3.6714 3.6714 3.7562 3.7562 3.8708 3.8708 3.9634 3.9634 3.9820 3.9820 4.0390 4.0390 4.0752 4.0752 4.1082 4.1082 4.2754 4.2754 4.3957 4.3957 4.4183 4.4183 4.6339 4.6339 4.7001 4.7001 4.7317 4.7317 4.9724 4.9724 4.9761 4.9761 6.2219 6.2219 6.2279 6.2279 6.8976 6.8976 6.9510 6.9510 7.0400 7.0400 7.0642 7.0642 8.1008 8.1008 8.1651 8.1651 8.9439 8.9439 9.0123 9.0123 9.2409 9.2409 9.2872 9.2872 9.7111 9.7111 9.7434 9.7434 9.8247 9.8247 9.8926 9.8926 9.9205 9.9205 9.9730 9.9730 9.9989 9.9989 10.0591 10.0591 10.1469 10.1469 10.2138 10.2138 10.5677 10.5677 10.6062 10.6062 10.7716 10.7716 10.8853 10.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.1949 0.1949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 18191 PWs) bands (ev): -47.7888 -47.7888 -47.7887 -47.7887 -47.6906 -47.6906 -47.6906 -47.6906 -47.6892 -47.6892 -47.6892 -47.6892 -25.4105 -25.4105 -25.4037 -25.4037 -25.3917 -25.3917 -25.3862 -25.3862 -25.2332 -25.2332 -25.2314 -25.2314 -23.4841 -23.4841 -23.4754 -23.4754 -23.3854 -23.3854 -23.3851 -23.3851 -23.3094 -23.3094 -23.3028 -23.3028 -23.1762 -23.1762 -23.1592 -23.1592 -23.0941 -23.0941 -23.0857 -23.0857 -22.9114 -22.9114 -22.9024 -22.9024 -9.4042 -9.4042 -9.3731 -9.3731 -8.8467 -8.8467 -8.7502 -8.7502 -8.5489 -8.5489 -8.5429 -8.5429 -8.4810 -8.4810 -8.3649 -8.3649 -8.2815 -8.2815 -8.2453 -8.2453 -8.1470 -8.1470 -8.0803 -8.0803 -7.9670 -7.9670 -7.9441 -7.9441 -7.8243 -7.8243 -7.8021 -7.8021 1.1734 1.1734 1.2349 1.2349 1.3745 1.3745 1.4141 1.4141 1.5190 1.5190 1.6393 1.6393 1.6779 1.6779 1.8231 1.8231 1.8959 1.8959 1.9599 1.9599 2.0732 2.0732 2.1680 2.1680 2.2548 2.2548 2.3434 2.3434 2.3816 2.3816 2.4219 2.4219 2.5243 2.5243 2.5607 2.5607 2.6188 2.6188 2.6565 2.6565 2.7169 2.7169 2.7608 2.7608 2.9224 2.9224 3.0104 3.0104 3.0844 3.0844 3.0973 3.0973 3.1411 3.1411 3.2449 3.2449 3.3266 3.3266 3.3775 3.3775 3.4499 3.4499 3.5306 3.5306 3.7014 3.7014 3.7550 3.7550 3.8507 3.8507 3.9380 3.9380 3.9999 3.9999 4.0348 4.0348 4.0861 4.0861 4.1135 4.1135 4.2555 4.2555 4.3957 4.3957 4.4806 4.4806 4.5948 4.5948 4.7092 4.7092 4.7247 4.7247 4.9725 4.9725 4.9786 4.9786 6.2185 6.2185 6.2324 6.2324 6.9169 6.9169 6.9447 6.9447 7.0224 7.0224 7.0671 7.0671 8.1155 8.1155 8.1525 8.1525 8.9498 8.9498 9.0069 9.0069 9.2408 9.2408 9.2919 9.2919 9.7059 9.7059 9.7484 9.7484 9.8206 9.8206 9.8920 9.8920 9.9309 9.9309 9.9657 9.9657 9.9838 9.9838 10.0449 10.0449 10.1747 10.1747 10.2043 10.2043 10.5596 10.5596 10.6193 10.6194 10.7362 10.7362 10.9589 10.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9026 0.9026 0.3792 0.3792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1834 ( 18165 PWs) bands (ev): -47.7894 -47.7894 -47.7893 -47.7893 -47.6899 -47.6899 -47.6898 -47.6898 -47.6893 -47.6893 -47.6892 -47.6892 -25.4112 -25.4112 -25.4104 -25.4104 -25.3916 -25.3916 -25.3915 -25.3915 -25.2301 -25.2301 -25.2290 -25.2290 -23.4880 -23.4880 -23.4879 -23.4879 -23.3912 -23.3912 -23.3911 -23.3911 -23.3070 -23.3070 -23.3069 -23.3069 -23.1631 -23.1631 -23.1627 -23.1627 -23.0849 -23.0849 -23.0847 -23.0847 -22.8946 -22.8946 -22.8946 -22.8946 -9.4742 -9.4742 -9.4102 -9.4102 -8.9549 -8.9549 -8.8023 -8.8023 -8.5071 -8.5071 -8.4598 -8.4598 -8.3870 -8.3870 -8.3388 -8.3388 -8.3048 -8.3048 -8.2552 -8.2552 -8.1541 -8.1541 -8.1139 -8.1139 -7.8892 -7.8892 -7.8548 -7.8548 -7.8446 -7.8446 -7.8014 -7.8014 1.0761 1.0761 1.1039 1.1039 1.1281 1.1281 1.1563 1.1563 1.3170 1.3170 1.4007 1.4007 1.5245 1.5245 1.6948 1.6948 1.7329 1.7329 1.8494 1.8494 1.9731 1.9731 2.0109 2.0109 2.1221 2.1221 2.2210 2.2210 2.3812 2.3812 2.4651 2.4651 2.4798 2.4798 2.5583 2.5583 2.5767 2.5767 2.6381 2.6381 2.8917 2.8917 3.0050 3.0050 3.0693 3.0693 3.1097 3.1097 3.1296 3.1296 3.2355 3.2355 3.2970 3.2970 3.3329 3.3329 3.4190 3.4190 3.5079 3.5079 3.6277 3.6277 3.7365 3.7365 3.7798 3.7798 3.8035 3.8035 3.9140 3.9140 4.0066 4.0066 4.0267 4.0267 4.0948 4.0948 4.1520 4.1520 4.2774 4.2774 4.3641 4.3641 4.6050 4.6050 4.6656 4.6656 4.6847 4.6847 4.8274 4.8274 4.8492 4.8492 5.1486 5.1486 5.1832 5.1832 6.2790 6.2790 6.2944 6.2944 6.8984 6.8984 6.9552 6.9552 6.9617 6.9617 7.0043 7.0043 8.1659 8.1659 8.2431 8.2431 9.0416 9.0416 9.0479 9.0479 9.1067 9.1067 9.1236 9.1236 9.8050 9.8050 9.8657 9.8657 9.8952 9.8952 9.9567 9.9567 9.9630 9.9630 10.0132 10.0132 10.1649 10.1649 10.2350 10.2350 10.3897 10.3897 10.4241 10.4241 10.4658 10.4658 10.5726 10.5726 10.7506 10.7507 10.9149 10.9156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1857 0.1857 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1458 ev ! total energy = -1264.08219320 Ry Harris-Foulkes estimate = -1264.08219320 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -506.24312478 Ry hartree contribution = 325.08862269 Ry xc contribution = -285.19405197 Ry ewald contribution = -797.73256757 Ry smearing contrib. (-TS) = -0.00107158 Ry convergence has been achieved in 11 iterations Writing output data file Nb3Cl8.save init_run : 11.84s CPU 8.68s WALL ( 1 calls) electrons : 356.26s CPU 270.02s WALL ( 1 calls) Called by init_run: wfcinit : 9.79s CPU 7.34s WALL ( 1 calls) potinit : 0.18s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 262.60s CPU 219.56s WALL ( 12 calls) sum_band : 80.98s CPU 42.77s WALL ( 12 calls) v_of_rho : 0.63s CPU 0.32s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.61s CPU 0.31s WALL ( 12 calls) newd : 11.96s CPU 7.21s WALL ( 12 calls) mix_rho : 0.52s CPU 0.31s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.72s CPU 0.93s WALL ( 225 calls) cegterg : 237.79s CPU 206.62s WALL ( 108 calls) Called by sum_band: sum_band:bec : 10.34s CPU 5.26s WALL ( 108 calls) addusdens : 5.58s CPU 3.67s WALL ( 12 calls) Called by *egterg: h_psi : 144.78s CPU 113.21s WALL ( 447 calls) s_psi : 24.51s CPU 24.50s WALL ( 447 calls) g_psi : 0.34s CPU 0.32s WALL ( 330 calls) cdiaghg : 38.86s CPU 39.45s WALL ( 429 calls) cegterg:over : 11.65s CPU 11.65s WALL ( 330 calls) cegterg:upda : 11.15s CPU 11.22s WALL ( 330 calls) cegterg:last : 4.11s CPU 4.13s WALL ( 108 calls) cdiaghg:chol : 2.64s CPU 2.64s WALL ( 429 calls) cdiaghg:inve : 1.90s CPU 1.98s WALL ( 429 calls) cdiaghg:para : 3.83s CPU 3.83s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 102.78s CPU 71.30s WALL ( 447 calls) h_psi:vnl : 41.00s CPU 41.12s WALL ( 447 calls) add_vuspsi : 21.76s CPU 21.81s WALL ( 447 calls) General routines calbec : 40.06s CPU 29.89s WALL ( 555 calls) fft : 1.62s CPU 0.85s WALL ( 366 calls) ffts : 0.14s CPU 0.07s WALL ( 96 calls) fftw : 134.09s CPU 85.69s WALL ( 307928 calls) interpolate : 0.35s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 42.06s CPU 30.87s WALL ( 308390 calls) PWSCF : 6m15.49s CPU 4m49.44s WALL This run was terminated on: 19:27:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=