Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:43 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 36 processors 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 k-point group (pool) 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 21 15 4 1777 1075 168 Max 22 16 5 1794 1106 189 Sum 769 559 163 64155 39243 6387 bravais-lattice index = 14 lattice parameter (alat) = 6.5122 a.u. unit-cell volume = 873.1685 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 6.512185 celldm(2)= 1.000000 celldm(3)= 3.650794 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 3.650794 ) 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 0.273913 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0913043), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0913043), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0913043), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0913043), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0913043), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0913043), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0913043), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0913043), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0913043), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0913043), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0913043), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0913043), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0913043), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0913043), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0913043), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 64155 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 39243 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 280, 60) NL pseudopotentials 0.26 Mb ( 140, 124) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1788) G-vector shells 0.01 Mb ( 876) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 280, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 49.99705, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 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 = 3.63E-04, avg # of iterations = 1.6 total cpu time spent up to now is 7.5 secs total energy = -319.70200892 Ry Harris-Foulkes estimate = -319.82436866 Ry estimated scf accuracy < 0.18789101 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 4.1 total cpu time spent up to now is 11.2 secs total energy = -319.63418304 Ry Harris-Foulkes estimate = -319.87520926 Ry estimated scf accuracy < 0.65553470 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 15.0 secs total energy = -319.74685826 Ry Harris-Foulkes estimate = -319.80037896 Ry estimated scf accuracy < 0.19903271 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 2.4 total cpu time spent up to now is 17.5 secs total energy = -319.77381708 Ry Harris-Foulkes estimate = -319.77443732 Ry estimated scf accuracy < 0.00229370 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 4.1 total cpu time spent up to now is 21.0 secs total energy = -319.77420141 Ry Harris-Foulkes estimate = -319.77459039 Ry estimated scf accuracy < 0.00134526 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.5 total cpu time spent up to now is 24.0 secs total energy = -319.77438081 Ry Harris-Foulkes estimate = -319.77457859 Ry estimated scf accuracy < 0.00121754 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.2 total cpu time spent up to now is 26.4 secs total energy = -319.77447132 Ry Harris-Foulkes estimate = -319.77447211 Ry estimated scf accuracy < 0.00000558 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.5 total cpu time spent up to now is 30.4 secs total energy = -319.77448100 Ry Harris-Foulkes estimate = -319.77448239 Ry estimated scf accuracy < 0.00001577 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.2 total cpu time spent up to now is 32.6 secs total energy = -319.77448060 Ry Harris-Foulkes estimate = -319.77448126 Ry estimated scf accuracy < 0.00000567 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.2 total cpu time spent up to now is 35.0 secs total energy = -319.77448081 Ry Harris-Foulkes estimate = -319.77448089 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-10, avg # of iterations = 3.1 total cpu time spent up to now is 37.9 secs total energy = -319.77448090 Ry Harris-Foulkes estimate = -319.77448091 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 1.8 total cpu time spent up to now is 40.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4847 PWs) bands (ev): -45.5281 -45.5281 -45.5279 -45.5279 -23.0199 -23.0199 -23.0199 -23.0199 -20.9486 -20.9486 -20.9484 -20.9484 -20.8621 -20.8621 -20.8621 -20.8621 -4.5057 -4.5057 -4.0608 -4.0608 -3.6671 -3.6671 -3.0325 -3.0325 3.7219 3.7219 5.1807 5.1807 6.6683 6.6683 7.5737 7.5737 7.5944 7.5944 7.6225 7.6225 7.6642 7.6642 8.3973 8.3973 8.5277 8.5277 8.6132 8.6132 8.7388 8.7388 9.6009 9.6009 9.6105 9.6105 10.5641 10.5641 12.2149 12.2149 12.2364 12.2364 12.2653 12.2653 12.3661 12.3661 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 0.0000 0.0000 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 0.0913 ( 4924 PWs) bands (ev): -45.5286 -45.5286 -45.5284 -45.5284 -23.0200 -23.0200 -23.0200 -23.0200 -20.9486 -20.9486 -20.9485 -20.9485 -20.8621 -20.8621 -20.8621 -20.8621 -4.4347 -4.4347 -4.2399 -4.2399 -3.4429 -3.4429 -3.1535 -3.1535 3.9759 3.9759 4.6328 4.6328 7.3430 7.3430 7.5755 7.5755 7.6322 7.6322 7.6332 7.6332 7.6530 7.6530 8.4267 8.4267 8.4962 8.4962 8.5963 8.5963 8.6447 8.6447 8.7074 8.7074 10.2359 10.2359 10.5006 10.5006 12.2040 12.2040 12.2072 12.2072 12.3673 12.3673 12.3776 12.3776 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 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 0.1443-0.0000 ( 4897 PWs) bands (ev): -45.5250 -45.5250 -45.5249 -45.5249 -23.0308 -23.0308 -23.0307 -23.0307 -20.9531 -20.9531 -20.9529 -20.9529 -20.8868 -20.8868 -20.8868 -20.8868 -4.3242 -4.3242 -3.8897 -3.8897 -3.5648 -3.5648 -2.9672 -2.9672 3.9570 3.9570 5.4043 5.4043 6.4541 6.4541 7.0039 7.0039 7.0909 7.0909 7.7421 7.7421 7.8125 7.8125 7.8722 7.8722 8.1831 8.1831 8.3051 8.3051 8.5417 8.5417 9.4288 9.4288 9.6082 9.6082 10.0203 10.0203 11.9683 11.9683 12.0668 12.0668 12.0783 12.0783 12.3312 12.3312 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 0.0468 0.0468 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 0.1443 0.0913 ( 4900 PWs) bands (ev): -45.5250 -45.5250 -45.5250 -45.5250 -23.0308 -23.0308 -23.0307 -23.0307 -20.9531 -20.9531 -20.9530 -20.9530 -20.8868 -20.8868 -20.8868 -20.8868 -4.2563 -4.2563 -4.0690 -4.0690 -3.3465 -3.3465 -3.0777 -3.0777 4.1965 4.1965 4.8292 4.8292 6.9791 6.9791 7.0542 7.0542 7.1693 7.1693 7.7329 7.7329 7.7762 7.7762 7.8239 7.8239 8.2122 8.2122 8.2762 8.2762 8.5487 8.5487 8.8457 8.8457 9.9142 9.9142 10.0131 10.0131 12.0225 12.0225 12.0667 12.0667 12.1426 12.1426 12.2878 12.2878 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 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 ( 4890 PWs) bands (ev): -45.5169 -45.5169 -45.5168 -45.5168 -23.0579 -23.0579 -23.0578 -23.0578 -20.9866 -20.9866 -20.9866 -20.9866 -20.9213 -20.9213 -20.9212 -20.9212 -3.8403 -3.8403 -3.4499 -3.4499 -3.2904 -3.2904 -2.8036 -2.8036 4.4867 4.4867 5.6995 5.6995 5.8158 5.8158 5.9602 5.9602 6.2599 6.2599 6.6979 6.6979 7.5558 7.5558 7.7399 7.7399 7.9727 7.9727 8.1150 8.1150 8.2700 8.2700 8.8261 8.8261 9.1252 9.1252 9.3709 9.3709 11.5276 11.5276 11.7890 11.7890 12.1283 12.1283 12.1761 12.1761 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 0.7761 0.7761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0913 ( 4903 PWs) bands (ev): -45.5170 -45.5170 -45.5168 -45.5168 -23.0579 -23.0579 -23.0579 -23.0579 -20.9866 -20.9866 -20.9866 -20.9866 -20.9213 -20.9213 -20.9213 -20.9213 -3.7832 -3.7832 -3.6237 -3.6237 -3.0931 -3.0931 -2.8854 -2.8854 4.6700 4.6700 5.1652 5.1652 5.8795 5.8795 5.9938 5.9938 6.5804 6.5804 6.7409 6.7409 7.5936 7.5936 7.6831 7.6831 8.0370 8.0370 8.1580 8.1580 8.2545 8.2545 8.5198 8.5198 9.2274 9.2274 9.3338 9.3338 11.7069 11.7069 11.8586 11.8586 11.9984 11.9984 12.0336 12.0336 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 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4924 PWs) bands (ev): -45.5090 -45.5090 -45.5089 -45.5089 -23.0865 -23.0865 -23.0865 -23.0865 -21.0450 -21.0450 -21.0450 -21.0450 -20.9276 -20.9276 -20.9275 -20.9275 -3.2540 -3.2540 -2.9723 -2.9723 -2.9516 -2.9516 -2.6432 -2.6432 4.4017 4.4017 4.8956 4.8956 5.2726 5.2726 5.4132 5.4132 5.6243 5.6243 6.4329 6.4329 7.0837 7.0837 7.2859 7.2859 7.6778 7.6778 8.2093 8.2093 8.4412 8.4412 8.7031 8.7031 8.8234 8.8234 9.2079 9.2079 11.8328 11.8328 11.8976 11.8976 12.0189 12.0189 12.4922 12.4922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0913 ( 4911 PWs) bands (ev): -45.5089 -45.5089 -45.5088 -45.5088 -23.0865 -23.0865 -23.0865 -23.0865 -21.0450 -21.0450 -21.0450 -21.0450 -20.9275 -20.9275 -20.9275 -20.9275 -3.2162 -3.2162 -3.1112 -3.1112 -2.8061 -2.8061 -2.6877 -2.6877 4.5041 4.5041 4.7565 4.7565 5.2137 5.2137 5.2857 5.2857 5.9813 5.9813 6.3261 6.3261 7.1281 7.1281 7.2274 7.2274 7.7593 7.7593 8.0164 8.0164 8.4845 8.4845 8.6380 8.6380 8.9862 8.9862 9.1537 9.1537 11.8716 11.8716 11.9577 11.9577 12.0141 12.0141 12.2536 12.2536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4912 PWs) bands (ev): -45.5056 -45.5056 -45.5054 -45.5054 -23.0988 -23.0988 -23.0988 -23.0988 -21.0705 -21.0705 -21.0705 -21.0705 -20.9278 -20.9278 -20.9278 -20.9278 -2.9489 -2.9489 -2.7719 -2.7719 -2.7711 -2.7711 -2.5986 -2.5986 4.0357 4.0357 4.5082 4.5082 4.9828 4.9828 5.1977 5.1977 5.4559 5.4559 6.4531 6.4531 6.9130 6.9130 7.1197 7.1197 7.6759 7.6759 8.0026 8.0026 8.4864 8.4864 8.8589 8.8589 8.9797 8.9797 9.3143 9.3143 11.9874 11.9874 12.0469 12.0469 12.2523 12.2523 12.5478 12.5478 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0913 ( 4930 PWs) bands (ev): -45.5056 -45.5056 -45.5056 -45.5056 -23.0988 -23.0988 -23.0988 -23.0988 -21.0705 -21.0705 -21.0705 -21.0705 -20.9278 -20.9278 -20.9278 -20.9278 -2.9250 -2.9250 -2.8599 -2.8599 -2.6843 -2.6843 -2.6214 -2.6214 4.1360 4.1360 4.3741 4.3741 4.9752 4.9752 5.0145 5.0145 5.8574 5.8574 6.2912 6.2912 6.9583 6.9583 7.0600 7.0600 7.7252 7.7252 7.8791 7.8791 8.5795 8.5795 8.7738 8.7738 9.0900 9.0900 9.2519 9.2519 11.9987 11.9987 12.0279 12.0279 12.3450 12.3450 12.4931 12.4931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4893 PWs) bands (ev): -45.5193 -45.5193 -45.5192 -45.5192 -23.0512 -23.0512 -23.0482 -23.0482 -20.9704 -20.9704 -20.9702 -20.9702 -20.9202 -20.9202 -20.9160 -20.9160 -3.9905 -3.9905 -3.5832 -3.5832 -3.3756 -3.3756 -2.8516 -2.8516 4.3533 4.3533 5.7602 5.7602 6.1291 6.1291 6.2557 6.2557 6.3631 6.3631 7.1491 7.1491 7.3354 7.3354 7.6717 7.6717 7.9152 7.9152 8.0096 8.0096 8.5888 8.5888 9.0583 9.0583 9.4021 9.4021 9.4827 9.4827 11.3587 11.3587 11.8926 11.8926 11.9552 11.9552 12.1333 12.1333 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 0.2599 0.2599 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0913 ( 4900 PWs) bands (ev): -45.5193 -45.5193 -45.5192 -45.5192 -23.0512 -23.0512 -23.0482 -23.0482 -20.9704 -20.9704 -20.9702 -20.9702 -20.9202 -20.9202 -20.9160 -20.9160 -3.9296 -3.9296 -3.7600 -3.7600 -3.1705 -3.1705 -2.9426 -2.9426 4.5606 4.5606 5.1264 5.1264 6.2450 6.2450 6.3203 6.3203 6.8156 6.8156 7.1383 7.1383 7.3637 7.3637 7.5636 7.5636 7.9406 7.9406 8.0000 8.0000 8.5811 8.5811 8.8173 8.8173 9.4365 9.4365 9.4933 9.4933 11.5104 11.5104 11.7639 11.7639 12.0149 12.0149 12.1156 12.1156 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 0.0272 0.0272 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4895 PWs) bands (ev): -45.5112 -45.5112 -45.5111 -45.5111 -23.0812 -23.0812 -23.0737 -23.0737 -21.0244 -21.0244 -21.0151 -21.0151 -20.9356 -20.9356 -20.9345 -20.9345 -3.4463 -3.4463 -3.1166 -3.1166 -3.0627 -3.0627 -2.6834 -2.6834 4.6898 4.6898 5.2855 5.2855 5.6128 5.6128 5.6926 5.6926 5.9975 5.9975 6.2928 6.2928 6.6444 6.6444 7.1990 7.1990 7.7728 7.7728 7.9793 7.9793 8.2959 8.2959 8.5355 8.5355 9.1443 9.1443 9.3013 9.3013 11.2863 11.2863 12.0479 12.0479 12.0976 12.0976 12.1583 12.1583 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0913 ( 4887 PWs) bands (ev): -45.5111 -45.5111 -45.5110 -45.5110 -23.0812 -23.0812 -23.0737 -23.0737 -21.0244 -21.0244 -21.0151 -21.0151 -20.9356 -20.9356 -20.9345 -20.9345 -3.4012 -3.4012 -3.2743 -3.2743 -2.8926 -2.8926 -2.7412 -2.7412 4.8195 4.8195 5.1420 5.1420 5.4839 5.4839 5.6318 5.6318 6.1209 6.1209 6.2898 6.2898 6.8781 6.8781 7.1668 7.1668 7.7859 7.7859 7.8996 7.8996 8.2898 8.2898 8.4193 8.4193 9.1864 9.1864 9.2949 9.2949 11.4438 11.4438 11.7767 11.7767 12.1215 12.1215 12.2157 12.2157 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4910 PWs) bands (ev): -45.5055 -45.5055 -45.5054 -45.5054 -23.1031 -23.1031 -23.0925 -23.0925 -21.0692 -21.0692 -21.0530 -21.0530 -20.9396 -20.9396 -20.9382 -20.9382 -2.9671 -2.9671 -2.7825 -2.7825 -2.7700 -2.7700 -2.5829 -2.5829 4.3237 4.3237 4.7478 4.7478 5.1042 5.1042 5.2078 5.2078 5.5741 5.5741 6.4570 6.4570 6.6452 6.6452 6.9284 6.9284 7.4986 7.4986 7.7509 7.7509 8.0242 8.0242 8.2662 8.2662 9.2625 9.2625 9.5749 9.5749 11.7932 11.7932 12.0975 12.0975 12.2776 12.2776 12.5736 12.5736 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0913 ( 4910 PWs) bands (ev): -45.5055 -45.5055 -45.5054 -45.5054 -23.1031 -23.1031 -23.0925 -23.0925 -21.0692 -21.0692 -21.0530 -21.0530 -20.9396 -20.9396 -20.9382 -20.9382 -2.9425 -2.9425 -2.8712 -2.8712 -2.6799 -2.6799 -2.6089 -2.6089 4.4177 4.4177 4.6374 4.6374 5.0643 5.0643 5.1298 5.1298 5.8133 5.8133 6.1730 6.1730 6.8540 6.8540 6.9998 6.9998 7.5584 7.5584 7.6934 7.6934 8.0025 8.0025 8.1233 8.1233 9.3499 9.3499 9.5262 9.5262 11.8616 11.8616 12.0094 12.0094 12.3065 12.3065 12.4230 12.4230 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 0.9420 0.9420 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 ( 4911 PWs) bands (ev): -45.5056 -45.5056 -45.5054 -45.5054 -23.1044 -23.1044 -23.0893 -23.0893 -21.0625 -21.0625 -21.0363 -21.0363 -20.9549 -20.9549 -20.9496 -20.9496 -2.9842 -2.9842 -2.7906 -2.7906 -2.7710 -2.7710 -2.5684 -2.5684 4.7273 4.7273 5.0069 5.0069 5.1331 5.1331 5.4339 5.4339 6.0187 6.0187 6.1238 6.1238 6.1966 6.1966 6.8053 6.8053 6.9277 6.9277 7.2051 7.2051 7.9242 7.9242 8.3629 8.3629 9.4029 9.4029 9.5963 9.5963 11.5415 11.5415 12.1157 12.1157 12.1411 12.1411 12.3727 12.3727 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 0.2478 0.2478 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 0.0913 ( 4891 PWs) bands (ev): -45.5054 -45.5054 -45.5053 -45.5053 -23.1044 -23.1044 -23.0893 -23.0893 -21.0625 -21.0625 -21.0363 -21.0363 -20.9549 -20.9549 -20.9496 -20.9496 -2.9588 -2.9588 -2.8820 -2.8820 -2.6759 -2.6759 -2.5975 -2.5975 4.8051 4.8051 4.9571 4.9571 5.1810 5.1810 5.3664 5.3664 5.8522 5.8522 5.9028 5.9028 6.6074 6.6074 6.8045 6.8045 7.0762 7.0762 7.1748 7.1748 7.9128 7.9128 8.1734 8.1734 9.4354 9.4354 9.5753 9.5753 11.6609 11.6609 11.9177 11.9177 12.2780 12.2780 12.3610 12.3610 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 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4925 PWs) bands (ev): -45.5033 -45.5033 -45.5031 -45.5031 -23.1140 -23.1140 -23.0956 -23.0956 -21.0787 -21.0787 -21.0439 -21.0439 -20.9647 -20.9647 -20.9551 -20.9551 -2.7434 -2.7434 -2.6538 -2.6538 -2.6293 -2.6293 -2.5494 -2.5494 4.7867 4.7867 4.8283 4.8283 5.0411 5.0411 5.1325 5.1325 5.8775 5.8775 6.1509 6.1509 6.3157 6.3157 6.4833 6.4833 6.6309 6.6309 6.8331 6.8331 7.8033 7.8033 8.1489 8.1489 9.6583 9.6583 9.9709 9.9709 11.6024 11.6024 11.6353 11.6353 12.0814 12.0814 12.7472 12.7472 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 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 0.5774 0.0913 ( 4928 PWs) bands (ev): -45.5033 -45.5033 -45.5032 -45.5032 -23.1140 -23.1140 -23.0956 -23.0956 -21.0787 -21.0787 -21.0439 -21.0439 -20.9647 -20.9647 -20.9551 -20.9551 -2.7339 -2.7339 -2.6861 -2.6861 -2.5944 -2.5944 -2.5615 -2.5615 4.8165 4.8165 4.8794 4.8794 5.0251 5.0251 5.1087 5.1087 5.7952 5.7952 5.9508 5.9508 6.2572 6.2572 6.4635 6.4635 6.9335 6.9335 7.1412 7.1412 7.6943 7.6943 7.9241 7.9241 9.7118 9.7118 9.9030 9.9030 11.6115 11.6115 11.6286 11.6286 12.3417 12.3417 12.7543 12.7543 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 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 0.1443-0.0913 ( 4900 PWs) bands (ev): -45.5250 -45.5250 -45.5250 -45.5250 -23.0308 -23.0308 -23.0307 -23.0307 -20.9531 -20.9531 -20.9530 -20.9530 -20.8868 -20.8868 -20.8868 -20.8868 -4.2563 -4.2563 -4.0690 -4.0690 -3.3465 -3.3465 -3.0777 -3.0777 4.1965 4.1965 4.8292 4.8292 6.9791 6.9791 7.0542 7.0542 7.1693 7.1693 7.7329 7.7329 7.7762 7.7762 7.8240 7.8240 8.2122 8.2122 8.2762 8.2762 8.5487 8.5487 8.8457 8.8457 9.9142 9.9142 10.0131 10.0131 12.0226 12.0226 12.0667 12.0667 12.1426 12.1426 12.2878 12.2878 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 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 0.2887-0.0913 ( 4903 PWs) bands (ev): -45.5170 -45.5170 -45.5168 -45.5168 -23.0579 -23.0579 -23.0579 -23.0579 -20.9866 -20.9866 -20.9866 -20.9866 -20.9213 -20.9213 -20.9213 -20.9213 -3.7832 -3.7832 -3.6237 -3.6237 -3.0931 -3.0931 -2.8854 -2.8854 4.6700 4.6700 5.1652 5.1652 5.8795 5.8795 5.9939 5.9939 6.5804 6.5804 6.7409 6.7409 7.5936 7.5936 7.6831 7.6831 8.0370 8.0370 8.1580 8.1580 8.2545 8.2545 8.5198 8.5198 9.2274 9.2274 9.3338 9.3338 11.7069 11.7069 11.8586 11.8586 11.9984 11.9984 12.0336 12.0336 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 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0913 ( 4911 PWs) bands (ev): -45.5089 -45.5089 -45.5088 -45.5088 -23.0865 -23.0865 -23.0865 -23.0865 -21.0450 -21.0450 -21.0450 -21.0450 -20.9275 -20.9275 -20.9275 -20.9275 -3.2162 -3.2162 -3.1112 -3.1112 -2.8061 -2.8061 -2.6877 -2.6877 4.5041 4.5041 4.7565 4.7565 5.2137 5.2137 5.2857 5.2857 5.9813 5.9813 6.3261 6.3261 7.1281 7.1281 7.2274 7.2274 7.7593 7.7593 8.0163 8.0163 8.4845 8.4845 8.6380 8.6380 8.9862 8.9862 9.1537 9.1537 11.8716 11.8716 11.9577 11.9577 12.0141 12.0141 12.2536 12.2536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0913 ( 4887 PWs) bands (ev): -45.5111 -45.5111 -45.5110 -45.5110 -23.0812 -23.0812 -23.0737 -23.0737 -21.0244 -21.0244 -21.0151 -21.0151 -20.9356 -20.9356 -20.9345 -20.9345 -3.4012 -3.4012 -3.2743 -3.2743 -2.8926 -2.8926 -2.7412 -2.7412 4.8195 4.8195 5.1420 5.1420 5.4839 5.4839 5.6318 5.6318 6.1209 6.1209 6.2898 6.2898 6.8781 6.8781 7.1668 7.1668 7.7859 7.7859 7.8996 7.8996 8.2898 8.2898 8.4193 8.4193 9.1864 9.1864 9.2949 9.2949 11.4438 11.4438 11.7767 11.7767 12.1215 12.1215 12.2157 12.2157 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0913 ( 4910 PWs) bands (ev): -45.5055 -45.5055 -45.5054 -45.5054 -23.1031 -23.1031 -23.0925 -23.0925 -21.0692 -21.0692 -21.0530 -21.0530 -20.9396 -20.9396 -20.9382 -20.9382 -2.9425 -2.9425 -2.8712 -2.8712 -2.6799 -2.6799 -2.6089 -2.6089 4.4177 4.4177 4.6374 4.6374 5.0643 5.0643 5.1298 5.1298 5.8134 5.8134 6.1730 6.1730 6.8540 6.8540 6.9999 6.9999 7.5584 7.5584 7.6934 7.6934 8.0025 8.0025 8.1233 8.1233 9.3499 9.3499 9.5262 9.5262 11.8616 11.8616 12.0094 12.0094 12.3065 12.3065 12.4230 12.4230 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 0.9420 0.9420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3878 ev ! total energy = -319.77448090 Ry Harris-Foulkes estimate = -319.77448090 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.83435189 Ry hartree contribution = 78.13186986 Ry xc contribution = -62.97873695 Ry ewald contribution = -218.09304119 Ry smearing contrib. (-TS) = -0.00022074 Ry convergence has been achieved in 12 iterations Writing output data file NbSe2.save init_run : 1.19s CPU 1.25s WALL ( 1 calls) electrons : 36.86s CPU 37.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.04s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.16s CPU 31.78s WALL ( 13 calls) sum_band : 5.05s CPU 5.16s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 0.55s CPU 0.57s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 675 calls) cegterg : 29.91s CPU 30.43s WALL ( 325 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.83s WALL ( 325 calls) addusdens : 0.36s CPU 0.37s WALL ( 13 calls) Called by *egterg: h_psi : 18.52s CPU 18.89s WALL ( 1272 calls) s_psi : 1.02s CPU 1.00s WALL ( 1272 calls) g_psi : 0.05s CPU 0.05s WALL ( 922 calls) cdiaghg : 7.70s CPU 7.77s WALL ( 1222 calls) cegterg:over : 1.14s CPU 1.09s WALL ( 922 calls) cegterg:upda : 0.85s CPU 0.96s WALL ( 922 calls) cegterg:last : 0.32s CPU 0.36s WALL ( 325 calls) cdiaghg:chol : 0.50s CPU 0.46s WALL ( 1222 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 1222 calls) cdiaghg:para : 0.49s CPU 0.46s WALL ( 2444 calls) Called by h_psi: h_psi:vloc : 16.00s CPU 16.33s WALL ( 1272 calls) h_psi:vnl : 2.45s CPU 2.49s WALL ( 1272 calls) add_vuspsi : 1.20s CPU 1.16s WALL ( 1272 calls) General routines calbec : 1.66s CPU 1.75s WALL ( 1597 calls) fft : 0.08s CPU 0.10s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 18.03s CPU 18.36s WALL ( 238532 calls) interpolate : 0.06s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 7.35s CPU 7.46s WALL ( 239033 calls) PWSCF : 40.65s CPU 42.80s WALL This run was terminated on: 20:55:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=