Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 7:37 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 75 20 3482 2115 308 Max 105 76 22 3487 2138 311 Sum 7521 5417 1489 250897 153235 22255 bravais-lattice index = 14 lattice parameter (alat) = 18.8406 a.u. unit-cell volume = 3407.6151 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 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)= 18.840568 celldm(2)= 1.000000 celldm(3)= 0.509529 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.509529 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.962598 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3270997), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6541995), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9812992), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3270997), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6541995), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9812992), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3270997), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6541995), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9812992), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 250897 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 153235 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 536, 112) NL pseudopotentials 1.39 Mb ( 268, 340) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3484) G-vector shells 0.01 Mb ( 1719) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 536, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 1.16 Mb ( 340, 2, 112) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 93.98984, renormalised to 94.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 75.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.6 secs total energy = -750.65012057 Ry Harris-Foulkes estimate = -750.81882361 Ry estimated scf accuracy < 0.28348481 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 5.9 total cpu time spent up to now is 43.1 secs total energy = -749.56158359 Ry Harris-Foulkes estimate = -751.91114293 Ry estimated scf accuracy < 24.50809199 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 7.7 total cpu time spent up to now is 61.8 secs total energy = -750.22167147 Ry Harris-Foulkes estimate = -751.51497744 Ry estimated scf accuracy < 24.55327061 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 7.6 total cpu time spent up to now is 78.8 secs total energy = -750.80284794 Ry Harris-Foulkes estimate = -750.81658227 Ry estimated scf accuracy < 0.13119530 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.4 total cpu time spent up to now is 87.0 secs total energy = -750.80342896 Ry Harris-Foulkes estimate = -750.80758654 Ry estimated scf accuracy < 0.03399394 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 6.2 total cpu time spent up to now is 100.2 secs total energy = -750.80937568 Ry Harris-Foulkes estimate = -750.80962268 Ry estimated scf accuracy < 0.00335099 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.56E-06, avg # of iterations = 12.6 total cpu time spent up to now is 122.9 secs total energy = -750.80983309 Ry Harris-Foulkes estimate = -750.81006843 Ry estimated scf accuracy < 0.00280988 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 2.2 total cpu time spent up to now is 132.3 secs total energy = -750.80983746 Ry Harris-Foulkes estimate = -750.80992511 Ry estimated scf accuracy < 0.00055025 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 7.8 total cpu time spent up to now is 147.3 secs total energy = -750.80993343 Ry Harris-Foulkes estimate = -750.81002555 Ry estimated scf accuracy < 0.00193777 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 1.2 total cpu time spent up to now is 155.3 secs total energy = -750.80995443 Ry Harris-Foulkes estimate = -750.80996457 Ry estimated scf accuracy < 0.00025764 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 3.5 total cpu time spent up to now is 164.8 secs total energy = -750.80996448 Ry Harris-Foulkes estimate = -750.80996588 Ry estimated scf accuracy < 0.00002893 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 6.8 total cpu time spent up to now is 179.8 secs total energy = -750.80997756 Ry Harris-Foulkes estimate = -750.80998840 Ry estimated scf accuracy < 0.00030296 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 3.2 total cpu time spent up to now is 189.1 secs total energy = -750.80997904 Ry Harris-Foulkes estimate = -750.80998094 Ry estimated scf accuracy < 0.00004352 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 3.3 total cpu time spent up to now is 198.4 secs total energy = -750.80998063 Ry Harris-Foulkes estimate = -750.80998067 Ry estimated scf accuracy < 0.00000036 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 8.2 total cpu time spent up to now is 217.3 secs total energy = -750.80998234 Ry Harris-Foulkes estimate = -750.80998390 Ry estimated scf accuracy < 0.00006987 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 6.5 total cpu time spent up to now is 231.5 secs total energy = -750.80998259 Ry Harris-Foulkes estimate = -750.80998280 Ry estimated scf accuracy < 0.00001082 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.9 total cpu time spent up to now is 239.9 secs total energy = -750.80998252 Ry Harris-Foulkes estimate = -750.80998262 Ry estimated scf accuracy < 0.00000557 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 6.0 total cpu time spent up to now is 251.6 secs total energy = -750.80998257 Ry Harris-Foulkes estimate = -750.80998258 Ry estimated scf accuracy < 0.00000092 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 259.9 secs total energy = -750.80998257 Ry Harris-Foulkes estimate = -750.80998257 Ry estimated scf accuracy < 0.00000081 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 268.1 secs total energy = -750.80998256 Ry Harris-Foulkes estimate = -750.80998257 Ry estimated scf accuracy < 0.00000061 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 2.8 total cpu time spent up to now is 277.2 secs total energy = -750.80998256 Ry Harris-Foulkes estimate = -750.80998257 Ry estimated scf accuracy < 0.00000022 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 4.8 total cpu time spent up to now is 287.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19173 PWs) bands (ev): -53.3160 -53.3160 -53.3159 -53.3159 -53.3159 -53.3159 -53.3159 -53.3159 -53.2733 -53.2733 -53.2731 -53.2731 -30.7867 -30.7867 -30.7866 -30.7866 -30.7866 -30.7866 -30.7865 -30.7865 -30.7415 -30.7415 -30.7414 -30.7414 -28.6833 -28.6833 -28.6830 -28.6830 -28.6829 -28.6829 -28.6828 -28.6828 -28.6390 -28.6390 -28.6385 -28.6385 -28.6383 -28.6383 -28.6380 -28.6380 -28.6301 -28.6301 -28.6291 -28.6291 -28.6005 -28.6005 -28.6002 -28.6002 -4.3014 -4.3014 -4.1385 -4.1385 -3.0129 -3.0129 -3.0125 -3.0125 0.7556 0.7556 0.8141 0.8141 0.9962 0.9962 0.9992 0.9992 1.1075 1.1075 1.8674 1.8674 1.9405 1.9405 2.1030 2.1030 2.2560 2.2560 2.2667 2.2667 2.2745 2.2745 2.4547 2.4547 2.4713 2.4713 2.5135 2.5135 2.5173 2.5173 2.5807 2.5807 2.6434 2.6434 2.6912 2.6912 2.7081 2.7081 2.7602 2.7602 2.8600 2.8600 2.9088 2.9088 2.9229 2.9229 2.9259 2.9259 2.9309 2.9309 2.9790 2.9790 2.9900 2.9900 3.0465 3.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9213 0.9213 0.7706 0.7706 0.0680 0.0680 0.0000 0.0000 0.0000 0.0000 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 0.3271 ( 19189 PWs) bands (ev): -53.3161 -53.3161 -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.2733 -53.2733 -53.2731 -53.2731 -30.7867 -30.7867 -30.7867 -30.7867 -30.7867 -30.7867 -30.7865 -30.7865 -30.7416 -30.7416 -30.7415 -30.7415 -28.6834 -28.6834 -28.6830 -28.6830 -28.6830 -28.6830 -28.6828 -28.6828 -28.6389 -28.6389 -28.6385 -28.6385 -28.6384 -28.6384 -28.6381 -28.6381 -28.6300 -28.6300 -28.6293 -28.6293 -28.6006 -28.6006 -28.6004 -28.6004 -4.2505 -4.2505 -4.1119 -4.1119 -2.9767 -2.9767 -2.9767 -2.9767 0.7849 0.7849 0.9336 0.9336 1.1035 1.1035 1.1062 1.1062 1.1597 1.1597 1.7022 1.7022 1.7834 1.7834 1.9965 1.9965 2.1679 2.1679 2.1980 2.1980 2.2001 2.2001 2.3389 2.3389 2.4380 2.4380 2.4512 2.4512 2.4866 2.4866 2.5042 2.5042 2.6231 2.6231 2.6842 2.6842 2.7175 2.7175 2.7733 2.7733 2.8448 2.8448 2.8816 2.8816 2.9018 2.9018 2.9143 2.9143 2.9579 2.9579 2.9692 2.9692 2.9922 2.9922 3.0437 3.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9513 0.9513 0.6282 0.6282 0.0273 0.0273 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 k = 0.0000 0.0000 0.6542 ( 19121 PWs) bands (ev): -53.3158 -53.3158 -53.3158 -53.3158 -53.3158 -53.3158 -53.3158 -53.3158 -53.2732 -53.2732 -53.2730 -53.2730 -30.7868 -30.7868 -30.7868 -30.7868 -30.7868 -30.7868 -30.7866 -30.7866 -30.7416 -30.7416 -30.7416 -30.7416 -28.6836 -28.6836 -28.6832 -28.6832 -28.6832 -28.6832 -28.6830 -28.6830 -28.6386 -28.6386 -28.6385 -28.6385 -28.6385 -28.6385 -28.6384 -28.6384 -28.6298 -28.6298 -28.6297 -28.6297 -28.6009 -28.6009 -28.6008 -28.6008 -4.1410 -4.1410 -4.0567 -4.0567 -2.9012 -2.9012 -2.9008 -2.9008 0.6542 0.6542 1.2050 1.2050 1.2186 1.2186 1.2316 1.2316 1.3484 1.3484 1.3498 1.3498 1.5915 1.5915 1.9642 1.9642 1.9777 1.9777 2.0893 2.0893 2.2386 2.2386 2.3141 2.3141 2.3149 2.3149 2.4210 2.4210 2.4975 2.4975 2.5207 2.5207 2.6091 2.6091 2.6341 2.6341 2.6858 2.6858 2.7331 2.7331 2.8022 2.8022 2.8272 2.8272 2.8802 2.8802 2.8834 2.8834 2.8991 2.8991 3.0370 3.0370 3.0764 3.0764 3.0829 3.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9987 0.9987 0.9455 0.9455 0.3493 0.3493 0.0033 0.0033 0.0005 0.0005 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 0.0000-0.9813 ( 19086 PWs) bands (ev): -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.3156 -53.3156 -53.2730 -53.2730 -53.2730 -53.2730 -30.7868 -30.7868 -30.7868 -30.7868 -30.7868 -30.7868 -30.7866 -30.7866 -30.7417 -30.7417 -30.7417 -30.7417 -28.6836 -28.6836 -28.6833 -28.6833 -28.6832 -28.6832 -28.6830 -28.6830 -28.6387 -28.6387 -28.6385 -28.6385 -28.6385 -28.6385 -28.6382 -28.6382 -28.6300 -28.6300 -28.6296 -28.6296 -28.6010 -28.6010 -28.6009 -28.6009 -4.0818 -4.0818 -4.0281 -4.0281 -2.8614 -2.8614 -2.8608 -2.8608 0.4595 0.4595 1.1442 1.1442 1.2501 1.2501 1.3850 1.3850 1.4973 1.4973 1.5396 1.5396 1.5484 1.5484 1.7177 1.7177 1.7216 1.7216 2.0937 2.0937 2.2719 2.2719 2.2880 2.2880 2.3886 2.3886 2.5341 2.5341 2.5354 2.5354 2.5510 2.5510 2.5572 2.5572 2.6603 2.6603 2.6716 2.6716 2.7445 2.7445 2.7689 2.7689 2.8702 2.8702 2.9405 2.9405 2.9910 2.9910 3.0020 3.0020 3.0200 3.0200 3.0844 3.0844 3.1068 3.1068 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 0.9913 0.9913 0.9802 0.9802 0.1879 0.1879 0.0371 0.0371 0.0000 0.0000 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 0.3333-0.0000 ( 19130 PWs) bands (ev): -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.3157 -53.3157 -53.2732 -53.2732 -53.2731 -53.2731 -30.7867 -30.7867 -30.7867 -30.7867 -30.7866 -30.7866 -30.7865 -30.7865 -30.7415 -30.7415 -30.7415 -30.7415 -28.6832 -28.6832 -28.6831 -28.6831 -28.6829 -28.6829 -28.6828 -28.6828 -28.6388 -28.6388 -28.6385 -28.6385 -28.6384 -28.6384 -28.6382 -28.6382 -28.6298 -28.6298 -28.6293 -28.6293 -28.6004 -28.6004 -28.6003 -28.6003 -4.2599 -4.2599 -4.1781 -4.1781 -3.0185 -3.0185 -3.0174 -3.0174 0.4810 0.4810 0.5237 0.5237 1.2099 1.2099 1.4787 1.4787 1.6298 1.6298 1.8967 1.8967 1.9319 1.9319 2.0586 2.0586 2.1102 2.1102 2.2154 2.2154 2.2942 2.2942 2.3292 2.3292 2.3606 2.3606 2.4939 2.4939 2.5842 2.5842 2.5936 2.5936 2.6612 2.6612 2.6881 2.6881 2.7208 2.7208 2.7602 2.7602 2.7763 2.7763 2.7999 2.7999 2.8214 2.8214 2.9175 2.9175 2.9426 2.9426 2.9834 2.9834 3.0214 3.0214 3.0299 3.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9906 0.9906 0.9360 0.9360 0.5696 0.5696 0.0682 0.0682 0.0220 0.0220 0.0039 0.0039 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3271 ( 19152 PWs) bands (ev): -53.3159 -53.3159 -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.2732 -53.2732 -53.2731 -53.2731 -30.7867 -30.7867 -30.7867 -30.7867 -30.7866 -30.7866 -30.7865 -30.7865 -30.7416 -30.7416 -30.7415 -30.7415 -28.6833 -28.6833 -28.6832 -28.6832 -28.6829 -28.6829 -28.6829 -28.6829 -28.6387 -28.6387 -28.6385 -28.6385 -28.6384 -28.6384 -28.6382 -28.6382 -28.6298 -28.6298 -28.6295 -28.6295 -28.6006 -28.6006 -28.6005 -28.6005 -4.2143 -4.2143 -4.1446 -4.1446 -2.9837 -2.9837 -2.9827 -2.9827 0.5952 0.5952 0.6644 0.6644 1.2601 1.2601 1.4563 1.4563 1.6106 1.6106 1.7104 1.7104 1.7827 1.7827 1.9530 1.9530 2.0785 2.0785 2.1752 2.1752 2.2473 2.2473 2.3010 2.3010 2.3393 2.3393 2.3607 2.3607 2.4764 2.4764 2.5242 2.5242 2.5912 2.5912 2.6919 2.6919 2.7098 2.7098 2.7547 2.7547 2.7929 2.7929 2.8361 2.8361 2.8859 2.8859 2.9107 2.9107 2.9626 2.9626 2.9797 2.9797 2.9975 2.9975 3.0306 3.0306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9171 0.9171 0.7484 0.7484 0.0986 0.0986 0.0066 0.0066 0.0003 0.0003 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 0.3333 0.6542 ( 19118 PWs) bands (ev): -53.3159 -53.3159 -53.3159 -53.3159 -53.3157 -53.3157 -53.3157 -53.3157 -53.2731 -53.2731 -53.2731 -53.2731 -30.7868 -30.7868 -30.7868 -30.7868 -30.7867 -30.7867 -30.7866 -30.7866 -30.7416 -30.7416 -30.7416 -30.7416 -28.6835 -28.6835 -28.6833 -28.6833 -28.6831 -28.6831 -28.6830 -28.6830 -28.6386 -28.6386 -28.6386 -28.6386 -28.6384 -28.6384 -28.6384 -28.6384 -28.6298 -28.6298 -28.6298 -28.6298 -28.6008 -28.6008 -28.6008 -28.6008 -4.1171 -4.1171 -4.0746 -4.0746 -2.9098 -2.9098 -2.9090 -2.9090 0.7473 0.7473 0.9892 0.9892 1.0896 1.0896 1.1785 1.1785 1.4963 1.4963 1.5965 1.5965 1.7354 1.7354 1.9339 1.9339 2.0055 2.0055 2.0205 2.0205 2.2758 2.2758 2.2805 2.2805 2.3688 2.3688 2.3767 2.3767 2.4025 2.4025 2.4929 2.4929 2.5353 2.5353 2.5981 2.5981 2.6801 2.6801 2.7583 2.7583 2.7824 2.7824 2.8391 2.8391 2.9074 2.9074 2.9249 2.9249 2.9552 2.9552 3.0133 3.0133 3.0532 3.0532 3.0878 3.0878 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 0.9999 0.9999 0.9636 0.9636 0.0775 0.0775 0.0141 0.0141 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.9813 ( 19136 PWs) bands (ev): -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.3157 -53.3157 -53.2732 -53.2732 -53.2731 -53.2731 -30.7869 -30.7869 -30.7868 -30.7868 -30.7867 -30.7867 -30.7866 -30.7866 -30.7417 -30.7417 -30.7417 -30.7417 -28.6836 -28.6836 -28.6834 -28.6834 -28.6832 -28.6832 -28.6831 -28.6831 -28.6386 -28.6386 -28.6385 -28.6385 -28.6385 -28.6385 -28.6383 -28.6383 -28.6299 -28.6299 -28.6297 -28.6297 -28.6010 -28.6010 -28.6009 -28.6009 -4.0651 -4.0651 -4.0381 -4.0381 -2.8702 -2.8702 -2.8697 -2.8697 0.5893 0.5893 0.9501 0.9501 1.1988 1.1988 1.2714 1.2714 1.5281 1.5281 1.6342 1.6342 1.6786 1.6786 1.8341 1.8341 1.8953 1.8953 2.0581 2.0581 2.1365 2.1365 2.3084 2.3084 2.3489 2.3489 2.3610 2.3610 2.3938 2.3938 2.4624 2.4624 2.5597 2.5597 2.7422 2.7422 2.7723 2.7723 2.8239 2.8239 2.8371 2.8371 2.8461 2.8461 2.8721 2.8721 2.9229 2.9229 3.0505 3.0505 3.0673 3.0673 3.0936 3.0936 3.1115 3.1115 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 0.2156 0.2156 0.0292 0.0292 0.0007 0.0007 0.0003 0.0003 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 k = 0.3333 0.3333-0.0000 ( 19168 PWs) bands (ev): -53.3159 -53.3159 -53.3159 -53.3159 -53.3159 -53.3159 -53.3158 -53.3158 -53.2732 -53.2732 -53.2731 -53.2731 -30.7867 -30.7867 -30.7867 -30.7867 -30.7866 -30.7866 -30.7865 -30.7865 -30.7415 -30.7415 -30.7415 -30.7415 -28.6832 -28.6832 -28.6831 -28.6831 -28.6829 -28.6829 -28.6828 -28.6828 -28.6388 -28.6388 -28.6386 -28.6386 -28.6383 -28.6383 -28.6381 -28.6381 -28.6297 -28.6297 -28.6294 -28.6294 -28.6004 -28.6004 -28.6003 -28.6003 -4.2349 -4.2349 -4.1935 -4.1935 -3.0337 -3.0337 -3.0284 -3.0284 0.4587 0.4587 0.6104 0.6104 1.0357 1.0357 1.4829 1.4829 1.8296 1.8296 1.9721 1.9721 1.9866 1.9866 2.0742 2.0742 2.1415 2.1415 2.2613 2.2613 2.3024 2.3024 2.3680 2.3680 2.4087 2.4087 2.5105 2.5105 2.5377 2.5377 2.5591 2.5591 2.5742 2.5742 2.6158 2.6158 2.7101 2.7101 2.7510 2.7510 2.8262 2.8262 2.8387 2.8387 2.8643 2.8643 2.8796 2.8796 2.8927 2.8927 2.9203 2.9203 2.9435 2.9435 2.9871 2.9871 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 0.9997 0.9997 0.7448 0.7448 0.1258 0.1258 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3271 ( 19138 PWs) bands (ev): -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.3158 -53.3158 -53.2731 -53.2731 -53.2731 -53.2731 -30.7867 -30.7867 -30.7867 -30.7867 -30.7866 -30.7866 -30.7866 -30.7866 -30.7415 -30.7415 -30.7415 -30.7415 -28.6833 -28.6833 -28.6832 -28.6832 -28.6829 -28.6829 -28.6829 -28.6829 -28.6387 -28.6387 -28.6386 -28.6386 -28.6383 -28.6383 -28.6382 -28.6382 -28.6297 -28.6297 -28.6296 -28.6296 -28.6005 -28.6005 -28.6005 -28.6005 -4.1925 -4.1925 -4.1572 -4.1572 -2.9972 -2.9972 -2.9933 -2.9933 0.5926 0.5926 0.7422 0.7422 1.0569 1.0569 1.3916 1.3916 1.7793 1.7793 1.8171 1.8171 1.8669 1.8669 2.0854 2.0854 2.1277 2.1277 2.2076 2.2076 2.2624 2.2624 2.3017 2.3017 2.3192 2.3192 2.4025 2.4025 2.4772 2.4772 2.4930 2.4930 2.5165 2.5165 2.5799 2.5799 2.6638 2.6638 2.7913 2.7913 2.8102 2.8102 2.8621 2.8621 2.8912 2.8912 2.9076 2.9076 2.9362 2.9362 2.9579 2.9579 2.9943 2.9943 3.0378 3.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0074 0.0074 0.0018 0.0018 0.0000 0.0000 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 = 0.3333 0.3333 0.6542 ( 19130 PWs) bands (ev): -53.3159 -53.3159 -53.3158 -53.3158 -53.3158 -53.3158 -53.3157 -53.3157 -53.2731 -53.2731 -53.2731 -53.2731 -30.7868 -30.7868 -30.7868 -30.7868 -30.7867 -30.7867 -30.7866 -30.7866 -30.7416 -30.7416 -30.7416 -30.7416 -28.6834 -28.6834 -28.6833 -28.6833 -28.6831 -28.6831 -28.6831 -28.6831 -28.6386 -28.6386 -28.6386 -28.6386 -28.6384 -28.6384 -28.6383 -28.6383 -28.6298 -28.6298 -28.6298 -28.6298 -28.6008 -28.6008 -28.6008 -28.6008 -4.1025 -4.1025 -4.0811 -4.0811 -2.9204 -2.9204 -2.9190 -2.9190 0.8225 0.8225 0.9628 0.9628 1.0757 1.0757 1.1657 1.1657 1.4819 1.4819 1.6027 1.6027 1.8015 1.8015 1.9993 1.9993 2.0278 2.0278 2.1283 2.1283 2.2748 2.2748 2.2893 2.2893 2.3020 2.3020 2.3376 2.3376 2.3576 2.3576 2.4420 2.4420 2.4638 2.4638 2.5245 2.5245 2.6470 2.6470 2.7005 2.7005 2.8529 2.8529 2.8815 2.8815 2.9276 2.9276 2.9588 2.9588 2.9887 2.9887 3.0076 3.0076 3.0424 3.0424 3.0638 3.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.8551 0.8551 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 k = 0.3333 0.3333-0.9813 ( 19114 PWs) bands (ev): -53.3159 -53.3159 -53.3158 -53.3158 -53.3157 -53.3157 -53.3157 -53.3157 -53.2731 -53.2731 -53.2730 -53.2730 -30.7868 -30.7868 -30.7868 -30.7868 -30.7867 -30.7867 -30.7867 -30.7867 -30.7417 -30.7417 -30.7417 -30.7417 -28.6835 -28.6835 -28.6834 -28.6834 -28.6832 -28.6832 -28.6831 -28.6831 -28.6386 -28.6386 -28.6386 -28.6386 -28.6384 -28.6384 -28.6384 -28.6384 -28.6299 -28.6299 -28.6298 -28.6298 -28.6010 -28.6010 -28.6009 -28.6009 -4.0547 -4.0547 -4.0410 -4.0410 -2.8799 -2.8799 -2.8792 -2.8792 0.6861 0.6861 0.8802 0.8802 1.2694 1.2694 1.3314 1.3314 1.5042 1.5042 1.5722 1.5722 1.6533 1.6533 1.8469 1.8469 1.9504 1.9504 2.1060 2.1060 2.2086 2.2086 2.2920 2.2920 2.3159 2.3159 2.3233 2.3233 2.3422 2.3422 2.4334 2.4334 2.4528 2.4528 2.5593 2.5593 2.5961 2.5961 2.6150 2.6150 2.9138 2.9138 2.9270 2.9270 2.9411 2.9411 2.9559 2.9559 3.0606 3.0606 3.0849 3.0849 3.0913 3.0913 3.0960 3.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 2.7246 ev ! total energy = -750.80998257 Ry Harris-Foulkes estimate = -750.80998258 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -414.67604744 Ry hartree contribution = 206.39636613 Ry xc contribution = -131.07889925 Ry ewald contribution = -411.45007595 Ry smearing contrib. (-TS) = -0.00132607 Ry convergence has been achieved in 22 iterations Writing output data file Nb3Si2.save init_run : 5.56s CPU 5.73s WALL ( 1 calls) electrons : 277.74s CPU 279.60s WALL ( 1 calls) Called by init_run: wfcinit : 4.88s CPU 4.94s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 237.86s CPU 239.44s WALL ( 23 calls) sum_band : 35.45s CPU 35.66s WALL ( 23 calls) v_of_rho : 0.28s CPU 0.29s WALL ( 23 calls) v_h : 0.02s CPU 0.02s WALL ( 23 calls) v_xc : 0.26s CPU 0.27s WALL ( 23 calls) newd : 3.79s CPU 3.84s WALL ( 23 calls) mix_rho : 0.30s CPU 0.30s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.42s WALL ( 564 calls) cegterg : 230.40s CPU 231.82s WALL ( 276 calls) Called by sum_band: sum_band:bec : 3.26s CPU 3.27s WALL ( 276 calls) addusdens : 2.34s CPU 2.35s WALL ( 23 calls) Called by *egterg: h_psi : 147.79s CPU 149.04s WALL ( 1557 calls) s_psi : 8.03s CPU 8.11s WALL ( 1557 calls) g_psi : 0.13s CPU 0.18s WALL ( 1269 calls) cdiaghg : 56.29s CPU 56.44s WALL ( 1533 calls) cegterg:over : 8.18s CPU 8.21s WALL ( 1269 calls) cegterg:upda : 6.20s CPU 6.18s WALL ( 1269 calls) cegterg:last : 2.57s CPU 2.58s WALL ( 301 calls) cdiaghg:chol : 2.12s CPU 2.04s WALL ( 1533 calls) cdiaghg:inve : 1.40s CPU 1.55s WALL ( 1533 calls) cdiaghg:para : 3.92s CPU 3.75s WALL ( 3066 calls) Called by h_psi: h_psi:vloc : 130.03s CPU 131.27s WALL ( 1557 calls) h_psi:vnl : 17.44s CPU 17.48s WALL ( 1557 calls) add_vuspsi : 8.87s CPU 8.86s WALL ( 1557 calls) General routines calbec : 11.72s CPU 11.77s WALL ( 1833 calls) fft : 0.84s CPU 0.83s WALL ( 707 calls) ffts : 0.15s CPU 0.15s WALL ( 184 calls) fftw : 150.11s CPU 151.74s WALL ( 393056 calls) interpolate : 0.36s CPU 0.37s WALL ( 184 calls) Parallel routines fft_scatter : 95.74s CPU 96.77s WALL ( 393947 calls) PWSCF : 4m50.77s CPU 4m54.91s WALL This run was terminated on: 8:12:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=