Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:46 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 1761 1067 166 Max 22 16 5 1776 1094 185 Sum 769 559 163 63567 38871 6279 bravais-lattice index = 14 lattice parameter (alat) = 6.5007 a.u. unit-cell volume = 863.2333 (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)= 6.500657 celldm(2)= 1.000000 celldm(3)= 3.628488 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 3.628488 ) 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 0.275597 ) 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 0.0918656), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0918656), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0918656), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0918656), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0918656), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0918656), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0918656), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0918656), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0918656), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0918656), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0918656), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0918656), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0918656), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0918656), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0918656), 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: 63567 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 38871 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 306, 60) NL pseudopotentials 0.29 Mb ( 153, 124) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1763) G-vector shells 0.01 Mb ( 892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 306, 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 2.8 secs per-process dynamical memory: 26.6 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 = 3.94E-04, avg # of iterations = 1.7 total cpu time spent up to now is 7.6 secs total energy = -319.69171120 Ry Harris-Foulkes estimate = -319.82808156 Ry estimated scf accuracy < 0.20310196 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 4.3 total cpu time spent up to now is 11.5 secs total energy = -319.61088913 Ry Harris-Foulkes estimate = -319.91334966 Ry estimated scf accuracy < 0.87261315 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 4.3 total cpu time spent up to now is 15.2 secs total energy = -319.75483828 Ry Harris-Foulkes estimate = -319.79731001 Ry estimated scf accuracy < 0.15113360 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.4 total cpu time spent up to now is 17.7 secs total energy = -319.77665626 Ry Harris-Foulkes estimate = -319.77733774 Ry estimated scf accuracy < 0.00256273 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-06, avg # of iterations = 3.6 total cpu time spent up to now is 21.0 secs total energy = -319.77715390 Ry Harris-Foulkes estimate = -319.77732814 Ry estimated scf accuracy < 0.00045253 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 3.6 total cpu time spent up to now is 24.4 secs total energy = -319.77709432 Ry Harris-Foulkes estimate = -319.77752067 Ry estimated scf accuracy < 0.00282322 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 3.3 total cpu time spent up to now is 27.4 secs total energy = -319.77730529 Ry Harris-Foulkes estimate = -319.77730690 Ry estimated scf accuracy < 0.00000739 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.7 total cpu time spent up to now is 30.1 secs total energy = -319.77730654 Ry Harris-Foulkes estimate = -319.77730653 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 4.5 total cpu time spent up to now is 34.5 secs total energy = -319.77730657 Ry Harris-Foulkes estimate = -319.77730660 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 37.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4823 PWs) bands (ev): -45.3115 -45.3115 -45.3108 -45.3108 -22.8135 -22.8135 -22.8134 -22.8134 -20.7484 -20.7484 -20.7481 -20.7481 -20.6546 -20.6546 -20.6545 -20.6545 -4.4296 -4.4296 -3.9903 -3.9903 -3.5347 -3.5347 -2.8934 -2.8934 3.8161 3.8161 5.2724 5.2724 6.8501 6.8501 7.6334 7.6334 7.6634 7.6634 7.6820 7.6820 7.7366 7.7366 8.5288 8.5288 8.5849 8.5849 8.7471 8.7471 8.7947 8.7947 9.7684 9.7684 9.8150 9.8150 10.8875 10.8875 12.2884 12.2884 12.4802 12.4802 12.5413 12.5413 12.5876 12.5876 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 0.0919 ( 4822 PWs) bands (ev): -45.3114 -45.3114 -45.3108 -45.3108 -22.8135 -22.8135 -22.8134 -22.8134 -20.7483 -20.7483 -20.7482 -20.7482 -20.6546 -20.6546 -20.6545 -20.6545 -4.3578 -4.3578 -4.1625 -4.1625 -3.3146 -3.3146 -3.0185 -3.0185 4.0739 4.0739 4.7347 4.7347 7.4778 7.4778 7.6424 7.6424 7.6951 7.6951 7.7223 7.7223 7.7288 7.7288 8.5413 8.5413 8.5724 8.5724 8.7598 8.7598 8.7622 8.7622 8.7835 8.7835 10.4722 10.4722 10.7972 10.7972 12.3248 12.3248 12.4266 12.4266 12.5138 12.5138 12.6088 12.6088 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 ( 4835 PWs) bands (ev): -45.3077 -45.3077 -45.3077 -45.3077 -22.8246 -22.8246 -22.8245 -22.8245 -20.7529 -20.7529 -20.7528 -20.7528 -20.6803 -20.6803 -20.6803 -20.6803 -4.2452 -4.2452 -3.8164 -3.8164 -3.4348 -3.4348 -2.8310 -2.8310 4.0506 4.0506 5.4929 5.4929 6.6164 6.6164 7.0705 7.0705 7.1653 7.1653 7.8102 7.8102 7.8824 7.8824 8.0324 8.0324 8.3007 8.3007 8.3631 8.3631 8.5519 8.5519 9.6664 9.6664 9.7492 9.7492 10.3666 10.3666 12.1182 12.1182 12.2661 12.2661 12.3470 12.3470 12.5409 12.5409 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 0.0061 0.0061 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 0.0919 ( 4845 PWs) bands (ev): -45.3079 -45.3079 -45.3077 -45.3077 -22.8246 -22.8246 -22.8245 -22.8245 -20.7529 -20.7529 -20.7528 -20.7528 -20.6803 -20.6803 -20.6803 -20.6803 -4.1766 -4.1766 -3.9885 -3.9885 -3.2210 -3.2210 -2.9456 -2.9456 4.2942 4.2942 4.9314 4.9314 7.0551 7.0551 7.1253 7.1253 7.2952 7.2952 7.8291 7.8291 7.8387 7.8387 7.9373 7.9373 8.3228 8.3228 8.3476 8.3476 8.6089 8.6089 9.0185 9.0185 10.1470 10.1470 10.3223 10.3223 12.1793 12.1793 12.2516 12.2516 12.3891 12.3891 12.4968 12.4968 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 ( 4840 PWs) bands (ev): -45.2993 -45.2993 -45.2993 -45.2993 -22.8526 -22.8526 -22.8526 -22.8526 -20.7863 -20.7863 -20.7863 -20.7863 -20.7175 -20.7175 -20.7175 -20.7175 -3.7543 -3.7543 -3.3704 -3.3704 -3.1678 -3.1678 -2.6746 -2.6746 4.5615 4.5615 5.7704 5.7704 6.0250 6.0250 6.0483 6.0483 6.2550 6.2550 6.9752 6.9752 7.6599 7.6599 7.7466 7.7466 7.8575 7.8575 8.1916 8.1916 8.3381 8.3381 9.2534 9.2534 9.3210 9.3210 9.6102 9.6102 11.6728 11.6728 12.0109 12.0109 12.3347 12.3347 12.3577 12.3577 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 0.2772 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0919 ( 4843 PWs) bands (ev): -45.2993 -45.2993 -45.2993 -45.2993 -22.8526 -22.8526 -22.8526 -22.8526 -20.7863 -20.7863 -20.7863 -20.7863 -20.7175 -20.7175 -20.7175 -20.7175 -3.6967 -3.6967 -3.5362 -3.5362 -2.9755 -2.9755 -2.7604 -2.7604 4.7562 4.7562 5.2746 5.2746 5.9735 5.9735 6.0892 6.0892 6.6201 6.6201 6.9200 6.9200 7.6893 7.6893 7.7605 7.7605 8.0449 8.0449 8.2675 8.2675 8.3010 8.3010 8.7662 8.7662 9.5044 9.5044 9.5856 9.5856 11.8304 11.8304 12.0750 12.0750 12.1403 12.1403 12.2472 12.2472 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 0.9989 0.9989 0.7009 0.7009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4866 PWs) bands (ev): -45.2911 -45.2911 -45.2910 -45.2910 -22.8823 -22.8823 -22.8822 -22.8822 -20.8459 -20.8459 -20.8459 -20.8459 -20.7248 -20.7248 -20.7248 -20.7248 -3.1592 -3.1592 -2.8870 -2.8870 -2.8425 -2.8425 -2.5197 -2.5197 4.5315 4.5315 4.7944 4.7944 5.2758 5.2758 5.9009 5.9009 6.0243 6.0243 6.2337 6.2337 7.1729 7.1729 7.3213 7.3213 7.3749 7.3749 8.4779 8.4779 8.7212 8.7212 9.0221 9.0221 9.0295 9.0295 9.3718 9.3718 12.0375 12.0375 12.0389 12.0389 12.2238 12.2238 12.7632 12.7632 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 0.0919 ( 4846 PWs) bands (ev): -45.2910 -45.2910 -45.2908 -45.2908 -22.8822 -22.8822 -22.8822 -22.8822 -20.8459 -20.8459 -20.8459 -20.8459 -20.7248 -20.7248 -20.7248 -20.7248 -3.1222 -3.1222 -3.0182 -3.0182 -2.6989 -2.6989 -2.5695 -2.5695 4.6236 4.6236 4.7612 4.7612 5.3037 5.3037 5.5435 5.5435 6.1704 6.1704 6.2759 6.2759 7.2133 7.2133 7.3062 7.3062 7.6938 7.6938 8.3773 8.3773 8.5730 8.5730 8.7503 8.7503 9.2696 9.2696 9.3537 9.3537 12.0715 12.0715 12.1245 12.1245 12.1765 12.1765 12.4063 12.4063 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 ( 4844 PWs) bands (ev): -45.2875 -45.2875 -45.2873 -45.2873 -22.8950 -22.8950 -22.8950 -22.8950 -20.8722 -20.8722 -20.8722 -20.8722 -20.7252 -20.7252 -20.7251 -20.7251 -2.8455 -2.8455 -2.6915 -2.6915 -2.6725 -2.6725 -2.4715 -2.4715 4.2554 4.2554 4.3659 4.3659 4.9219 4.9219 5.6477 5.6477 6.0544 6.0544 6.1111 6.1111 6.9988 6.9988 7.1956 7.1956 7.2240 7.2240 8.5684 8.5684 8.7521 8.7521 9.0589 9.0589 9.1337 9.1337 9.5157 9.5157 12.1750 12.1750 12.2404 12.2404 12.6243 12.6243 12.6265 12.6265 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0919 ( 4860 PWs) bands (ev): -45.2875 -45.2875 -45.2875 -45.2875 -22.8950 -22.8950 -22.8950 -22.8950 -20.8722 -20.8722 -20.8722 -20.8722 -20.7252 -20.7252 -20.7251 -20.7251 -2.8259 -2.8259 -2.7690 -2.7690 -2.5834 -2.5834 -2.5031 -2.5031 4.3026 4.3026 4.3556 4.3556 5.0073 5.0073 5.3218 5.3218 6.1362 6.1362 6.1520 6.1520 7.0411 7.0411 7.1382 7.1382 7.5890 7.5890 8.3018 8.3018 8.6783 8.6783 8.8892 8.8892 9.3733 9.3733 9.4914 9.4914 12.1867 12.1867 12.2182 12.2182 12.5563 12.5563 12.5857 12.5857 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4835 PWs) bands (ev): -45.3018 -45.3018 -45.3017 -45.3017 -22.8458 -22.8458 -22.8424 -22.8424 -20.7701 -20.7701 -20.7699 -20.7699 -20.7161 -20.7161 -20.7113 -20.7113 -3.9067 -3.9067 -3.5053 -3.5053 -3.2504 -3.2504 -2.7207 -2.7207 4.4418 4.4418 5.8400 5.8400 6.2490 6.2490 6.3591 6.3591 6.4502 6.4502 7.2058 7.2058 7.6034 7.6034 7.7305 7.7305 7.9740 7.9740 8.1070 8.1070 8.4617 8.4617 9.4224 9.4224 9.5579 9.5579 9.7132 9.7132 11.6992 11.6992 12.1494 12.1494 12.1777 12.1777 12.2071 12.2071 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 0.9470 0.9470 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0919 ( 4835 PWs) bands (ev): -45.3018 -45.3018 -45.3017 -45.3017 -22.8458 -22.8458 -22.8424 -22.8424 -20.7700 -20.7700 -20.7699 -20.7699 -20.7161 -20.7161 -20.7113 -20.7113 -3.8451 -3.8451 -3.6744 -3.6744 -3.0503 -3.0503 -2.8155 -2.8155 4.6547 4.6547 5.2288 5.2288 6.3268 6.3268 6.4029 6.4029 6.9127 6.9127 7.2363 7.2363 7.5640 7.5640 7.6120 7.6120 7.9976 7.9976 8.0653 8.0653 8.6162 8.6162 9.0551 9.0551 9.6691 9.6691 9.7131 9.7131 11.8523 11.8523 12.0862 12.0862 12.1840 12.1840 12.2031 12.2031 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 0.0050 0.0050 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4831 PWs) bands (ev): -45.2934 -45.2934 -45.2932 -45.2932 -22.8770 -22.8770 -22.8687 -22.8687 -20.8248 -20.8248 -20.8149 -20.8149 -20.7334 -20.7334 -20.7318 -20.7318 -3.3551 -3.3551 -3.0324 -3.0324 -2.9468 -2.9468 -2.5596 -2.5596 4.7603 4.7603 5.3160 5.3160 5.7004 5.7004 5.9232 5.9232 6.1873 6.1873 6.2845 6.2845 6.8001 6.8001 7.3481 7.3481 7.8267 7.8267 8.0576 8.0576 8.1395 8.1395 9.0080 9.0080 9.2594 9.2594 9.4851 9.4851 11.5874 11.5874 12.1544 12.1544 12.3092 12.3092 12.4700 12.4700 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0919 ( 4843 PWs) bands (ev): -45.2934 -45.2934 -45.2933 -45.2933 -22.8770 -22.8770 -22.8687 -22.8687 -20.8248 -20.8248 -20.8149 -20.8149 -20.7334 -20.7334 -20.7318 -20.7318 -3.3099 -3.3099 -3.1820 -3.1820 -2.7812 -2.7812 -2.6215 -2.6215 4.8972 4.8972 5.2009 5.2009 5.6143 5.6143 5.7406 5.7406 6.2647 6.2647 6.4367 6.4367 6.9457 6.9457 7.2280 7.2280 7.8622 7.8622 7.9713 7.9713 8.3568 8.3568 8.7417 8.7417 9.3343 9.3343 9.4613 9.4613 11.7626 11.7626 12.0767 12.0767 12.2773 12.2773 12.3531 12.3531 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 0.5052-0.0000 ( 4845 PWs) bands (ev): -45.2874 -45.2874 -45.2874 -45.2874 -22.8999 -22.8999 -22.8880 -22.8880 -20.8712 -20.8712 -20.8536 -20.8536 -20.7375 -20.7375 -20.7362 -20.7362 -2.8682 -2.8682 -2.6885 -2.6885 -2.6741 -2.6741 -2.4610 -2.4610 4.5238 4.5238 4.6401 4.6401 5.0346 5.0346 5.5534 5.5534 6.0639 6.0639 6.2145 6.2145 6.7462 6.7462 7.1374 7.1374 7.4935 7.4935 7.7038 7.7038 8.0947 8.0947 8.6859 8.6859 9.4368 9.4368 9.7596 9.7596 11.9747 11.9747 12.2709 12.2709 12.5172 12.5172 12.8511 12.8511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0919 ( 4853 PWs) bands (ev): -45.2875 -45.2875 -45.2874 -45.2874 -22.8999 -22.8999 -22.8880 -22.8880 -20.8712 -20.8712 -20.8536 -20.8536 -20.7375 -20.7375 -20.7362 -20.7362 -2.8457 -2.8457 -2.7771 -2.7771 -2.5762 -2.5762 -2.4930 -2.4930 4.5750 4.5750 4.6352 4.6352 5.0844 5.0844 5.3296 5.3296 6.1294 6.1294 6.2073 6.2073 6.8667 6.8667 7.0765 7.0765 7.6109 7.6109 7.8588 7.8588 8.0217 8.0217 8.3689 8.3689 9.5727 9.5727 9.7395 9.7395 12.0625 12.0625 12.2202 12.2202 12.5296 12.5296 12.6787 12.6787 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 0.8580 0.8580 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 ( 4851 PWs) bands (ev): -45.2875 -45.2875 -45.2874 -45.2874 -22.9013 -22.9013 -22.8845 -22.8845 -20.8643 -20.8643 -20.8356 -20.8356 -20.7539 -20.7539 -20.7484 -20.7484 -2.8887 -2.8887 -2.6884 -2.6884 -2.6743 -2.6743 -2.4507 -2.4507 4.8043 4.8043 5.1631 5.1631 5.2465 5.2465 5.3843 5.3843 5.9469 5.9469 6.3931 6.3931 6.4798 6.4798 7.0660 7.0660 7.1402 7.1402 7.2394 7.2394 7.8239 7.8239 8.4454 8.4454 9.5812 9.5812 9.7541 9.7541 11.7279 11.7279 12.3165 12.3165 12.5300 12.5300 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 0.7641 0.7641 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 0.0919 ( 4856 PWs) bands (ev): -45.2875 -45.2875 -45.2875 -45.2875 -22.9013 -22.9013 -22.8845 -22.8845 -20.8643 -20.8643 -20.8356 -20.8356 -20.7539 -20.7539 -20.7484 -20.7484 -2.8637 -2.8637 -2.7855 -2.7855 -2.5697 -2.5697 -2.4834 -2.4834 4.8877 4.8877 5.0754 5.0754 5.2160 5.2160 5.3307 5.3307 6.0990 6.0990 6.3261 6.3261 6.6990 6.6990 6.9391 6.9391 6.9992 6.9992 7.1476 7.1476 8.0569 8.0569 8.3327 8.3327 9.6191 9.6191 9.7583 9.7583 11.8526 11.8526 12.1499 12.1499 12.5306 12.5306 12.6197 12.6197 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 0.1662 0.1662 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 ( 4867 PWs) bands (ev): -45.2852 -45.2852 -45.2850 -45.2850 -22.9113 -22.9113 -22.8909 -22.8909 -20.8812 -20.8812 -20.8428 -20.8428 -20.7645 -20.7645 -20.7540 -20.7540 -2.6467 -2.6467 -2.5626 -2.5626 -2.5224 -2.5224 -2.4337 -2.4337 4.9119 4.9119 4.9625 4.9625 5.1024 5.1024 5.1193 5.1193 6.0058 6.0058 6.2148 6.2148 6.4425 6.4425 6.5772 6.5772 6.9846 6.9846 7.2624 7.2624 7.6221 7.6221 8.0708 8.0708 9.9013 9.9013 10.0963 10.0963 11.7391 11.7391 11.8140 11.8140 12.8701 12.8701 12.9502 12.9502 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 0.0919 ( 4870 PWs) bands (ev): -45.2851 -45.2851 -45.2851 -45.2851 -22.9113 -22.9113 -22.8909 -22.8909 -20.8812 -20.8812 -20.8428 -20.8428 -20.7645 -20.7645 -20.7540 -20.7540 -2.6390 -2.6390 -2.5902 -2.5902 -2.4875 -2.4875 -2.4488 -2.4488 4.8989 4.8989 4.9971 4.9971 5.0677 5.0677 5.1205 5.1205 6.0257 6.0257 6.2460 6.2460 6.4086 6.4086 6.7199 6.7199 6.8398 6.8398 7.1464 7.1464 7.7829 7.7829 8.0033 8.0033 9.9536 9.9536 10.1069 10.1069 11.7549 11.7549 11.7927 11.7927 12.6232 12.6232 12.7529 12.7529 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 0.1443-0.0919 ( 4845 PWs) bands (ev): -45.3079 -45.3079 -45.3077 -45.3077 -22.8246 -22.8246 -22.8245 -22.8245 -20.7529 -20.7529 -20.7528 -20.7528 -20.6803 -20.6803 -20.6803 -20.6803 -4.1766 -4.1766 -3.9885 -3.9885 -3.2210 -3.2210 -2.9456 -2.9456 4.2942 4.2942 4.9314 4.9314 7.0551 7.0551 7.1253 7.1253 7.2952 7.2952 7.8291 7.8291 7.8387 7.8387 7.9373 7.9373 8.3228 8.3228 8.3476 8.3476 8.6089 8.6089 9.0185 9.0185 10.1470 10.1470 10.3223 10.3223 12.1793 12.1793 12.2516 12.2516 12.3891 12.3891 12.4968 12.4968 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 0.2887-0.0919 ( 4843 PWs) bands (ev): -45.2993 -45.2993 -45.2993 -45.2993 -22.8526 -22.8526 -22.8526 -22.8526 -20.7863 -20.7863 -20.7863 -20.7863 -20.7175 -20.7175 -20.7175 -20.7175 -3.6967 -3.6967 -3.5362 -3.5362 -2.9755 -2.9755 -2.7604 -2.7604 4.7562 4.7562 5.2746 5.2746 5.9735 5.9735 6.0892 6.0892 6.6201 6.6201 6.9200 6.9200 7.6893 7.6893 7.7605 7.7605 8.0449 8.0449 8.2675 8.2675 8.3010 8.3010 8.7662 8.7662 9.5044 9.5044 9.5856 9.5856 11.8304 11.8304 12.0750 12.0750 12.1402 12.1402 12.2472 12.2472 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 0.9989 0.9989 0.7009 0.7009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0919 ( 4846 PWs) bands (ev): -45.2910 -45.2910 -45.2908 -45.2908 -22.8822 -22.8822 -22.8822 -22.8822 -20.8459 -20.8459 -20.8459 -20.8459 -20.7248 -20.7248 -20.7248 -20.7248 -3.1222 -3.1222 -3.0182 -3.0182 -2.6989 -2.6989 -2.5695 -2.5695 4.6236 4.6236 4.7612 4.7612 5.3037 5.3037 5.5435 5.5435 6.1704 6.1704 6.2759 6.2759 7.2133 7.2133 7.3062 7.3062 7.6938 7.6938 8.3773 8.3773 8.5730 8.5730 8.7503 8.7503 9.2696 9.2696 9.3537 9.3537 12.0715 12.0715 12.1245 12.1245 12.1765 12.1765 12.4063 12.4063 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 0.3608-0.0919 ( 4843 PWs) bands (ev): -45.2934 -45.2934 -45.2933 -45.2933 -22.8770 -22.8770 -22.8687 -22.8687 -20.8248 -20.8248 -20.8149 -20.8149 -20.7334 -20.7334 -20.7318 -20.7318 -3.3099 -3.3099 -3.1820 -3.1820 -2.7812 -2.7812 -2.6215 -2.6215 4.8972 4.8972 5.2009 5.2009 5.6143 5.6143 5.7406 5.7406 6.2647 6.2647 6.4366 6.4366 6.9457 6.9457 7.2280 7.2280 7.8622 7.8622 7.9713 7.9713 8.3568 8.3568 8.7417 8.7417 9.3343 9.3343 9.4613 9.4613 11.7626 11.7626 12.0767 12.0767 12.2773 12.2773 12.3531 12.3531 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 0.5052-0.0919 ( 4853 PWs) bands (ev): -45.2875 -45.2875 -45.2874 -45.2874 -22.8999 -22.8999 -22.8880 -22.8880 -20.8712 -20.8712 -20.8536 -20.8536 -20.7375 -20.7375 -20.7362 -20.7362 -2.8457 -2.8457 -2.7771 -2.7771 -2.5762 -2.5762 -2.4930 -2.4930 4.5751 4.5751 4.6352 4.6352 5.0844 5.0844 5.3296 5.3296 6.1294 6.1294 6.2073 6.2073 6.8667 6.8667 7.0765 7.0765 7.6109 7.6109 7.8588 7.8588 8.0217 8.0217 8.3689 8.3689 9.5727 9.5727 9.7395 9.7395 12.0625 12.0625 12.2202 12.2202 12.5296 12.5296 12.6787 12.6787 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 0.8580 0.8580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5971 ev ! total energy = -319.77730658 Ry Harris-Foulkes estimate = -319.77730658 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.31931902 Ry hartree contribution = 78.18121313 Ry xc contribution = -63.04961358 Ry ewald contribution = -218.58925941 Ry smearing contrib. (-TS) = -0.00032771 Ry convergence has been achieved in 10 iterations Writing output data file NbSe2.save init_run : 1.18s CPU 1.26s WALL ( 1 calls) electrons : 34.00s CPU 34.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.03s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.20s CPU 29.72s WALL ( 11 calls) sum_band : 4.28s CPU 4.33s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.47s CPU 0.48s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 575 calls) cegterg : 28.01s CPU 28.50s WALL ( 275 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.71s WALL ( 275 calls) addusdens : 0.30s CPU 0.31s WALL ( 11 calls) Called by *egterg: h_psi : 16.73s CPU 17.05s WALL ( 1181 calls) s_psi : 0.90s CPU 0.94s WALL ( 1181 calls) g_psi : 0.03s CPU 0.05s WALL ( 881 calls) cdiaghg : 7.96s CPU 7.88s WALL ( 1131 calls) cegterg:over : 1.12s CPU 1.09s WALL ( 881 calls) cegterg:upda : 0.88s CPU 0.99s WALL ( 881 calls) cegterg:last : 0.24s CPU 0.32s WALL ( 275 calls) cdiaghg:chol : 0.50s CPU 0.46s WALL ( 1131 calls) cdiaghg:inve : 0.30s CPU 0.28s WALL ( 1131 calls) cdiaghg:para : 0.42s CPU 0.47s WALL ( 2262 calls) Called by h_psi: h_psi:vloc : 14.30s CPU 14.62s WALL ( 1181 calls) h_psi:vnl : 2.32s CPU 2.36s WALL ( 1181 calls) add_vuspsi : 1.06s CPU 1.12s WALL ( 1181 calls) General routines calbec : 1.63s CPU 1.61s WALL ( 1456 calls) fft : 0.08s CPU 0.08s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 15.88s CPU 16.20s WALL ( 216432 calls) interpolate : 0.03s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 6.01s CPU 6.09s WALL ( 216855 calls) PWSCF : 37.87s CPU 39.98s WALL This run was terminated on: 20:55:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=