Program PWSCF v.5.1.1 starts on 23Jun2015 at 21:31: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 11 3 1326 803 123 Max 17 12 4 1343 824 142 Sum 769 559 163 64035 39111 6327 bravais-lattice index = 14 lattice parameter (alat) = 6.5094 a.u. unit-cell volume = 869.8705 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.509350 celldm(2)= 1.000000 celldm(3)= 3.641758 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 3.641758 ) 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 0.274593 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.0915309), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0915309), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0915309), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0915309), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0915309), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0915309), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0915309), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0915309), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0915309), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0915309), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0915309), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0915309), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0915309), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0915309), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0915309), 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: 64035 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 39111 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 230, 60) NL pseudopotentials 0.22 Mb ( 115, 124) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1340) G-vector shells 0.01 Mb ( 678) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 230, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.47 Mb ( 3888, 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 39.8 secs per-process dynamical memory: 34.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 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 = 3.88E-04, avg # of iterations = 1.8 total cpu time spent up to now is 55.2 secs total energy = -319.75428500 Ry Harris-Foulkes estimate = -319.82870759 Ry estimated scf accuracy < 0.19970697 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.4 total cpu time spent up to now is 63.3 secs total energy = -319.76799732 Ry Harris-Foulkes estimate = -319.79283874 Ry estimated scf accuracy < 0.08829573 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.2 total cpu time spent up to now is 70.1 secs total energy = -319.77548807 Ry Harris-Foulkes estimate = -319.78072226 Ry estimated scf accuracy < 0.02062791 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 2.0 total cpu time spent up to now is 77.3 secs total energy = -319.77777433 Ry Harris-Foulkes estimate = -319.77840322 Ry estimated scf accuracy < 0.00262690 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 5.2 total cpu time spent up to now is 88.1 secs total energy = -319.77813129 Ry Harris-Foulkes estimate = -319.77874930 Ry estimated scf accuracy < 0.00259646 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 1.3 total cpu time spent up to now is 96.3 secs total energy = -319.77811307 Ry Harris-Foulkes estimate = -319.77828735 Ry estimated scf accuracy < 0.00057791 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.2 total cpu time spent up to now is 104.3 secs total energy = -319.77823562 Ry Harris-Foulkes estimate = -319.77824047 Ry estimated scf accuracy < 0.00004400 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-08, avg # of iterations = 2.2 total cpu time spent up to now is 113.3 secs total energy = -319.77824008 Ry Harris-Foulkes estimate = -319.77824141 Ry estimated scf accuracy < 0.00000786 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 1.7 total cpu time spent up to now is 119.3 secs total energy = -319.77823841 Ry Harris-Foulkes estimate = -319.77824057 Ry estimated scf accuracy < 0.00000609 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.6 total cpu time spent up to now is 128.4 secs total energy = -319.77823909 Ry Harris-Foulkes estimate = -319.77823933 Ry estimated scf accuracy < 0.00000113 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 136.4 secs total energy = -319.77823925 Ry Harris-Foulkes estimate = -319.77823925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 3.7 total cpu time spent up to now is 147.9 secs total energy = -319.77823926 Ry Harris-Foulkes estimate = -319.77823926 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 3.2 total cpu time spent up to now is 156.8 secs total energy = -319.77823926 Ry Harris-Foulkes estimate = -319.77823926 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 2.6 total cpu time spent up to now is 164.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4847 PWs) bands (ev): -45.4350 -45.4350 -45.4343 -45.4343 -22.9374 -22.9374 -22.9373 -22.9373 -20.8716 -20.8716 -20.8714 -20.8714 -20.7791 -20.7791 -20.7791 -20.7791 -4.5173 -4.5173 -4.1094 -4.1094 -3.6105 -3.6105 -3.0119 -3.0119 3.7393 3.7393 5.1356 5.1356 6.7805 6.7805 7.5077 7.5077 7.5310 7.5310 7.5546 7.5546 7.6050 7.6050 8.4028 8.4028 8.4544 8.4544 8.6203 8.6203 8.6641 8.6641 9.6575 9.6575 9.6704 9.6704 10.7609 10.7609 12.1770 12.1770 12.3695 12.3695 12.4355 12.4355 12.4561 12.4561 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 0.0915 ( 4864 PWs) bands (ev): -45.4350 -45.4350 -45.4345 -45.4345 -22.9374 -22.9374 -22.9373 -22.9373 -20.8715 -20.8715 -20.8714 -20.8714 -20.7792 -20.7792 -20.7791 -20.7791 -4.4486 -4.4486 -4.2643 -4.2643 -3.4103 -3.4103 -3.1308 -3.1308 3.9889 3.9889 4.6268 4.6268 7.3670 7.3670 7.5115 7.5115 7.5667 7.5667 7.5919 7.5919 7.6151 7.6151 8.4144 8.4144 8.4429 8.4429 8.6319 8.6319 8.6443 8.6443 8.6537 8.6537 10.3429 10.3429 10.6698 10.6698 12.2130 12.2130 12.3131 12.3131 12.4030 12.4030 12.4975 12.4975 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 ( 4887 PWs) bands (ev): -45.4317 -45.4317 -45.4313 -45.4313 -22.9484 -22.9484 -22.9483 -22.9483 -20.8761 -20.8761 -20.8759 -20.8759 -20.8046 -20.8046 -20.8046 -20.8046 -4.3343 -4.3343 -3.9362 -3.9362 -3.5129 -3.5129 -2.9495 -2.9495 3.9724 3.9724 5.3552 5.3552 6.5416 6.5416 6.9504 6.9504 7.0358 7.0358 7.6837 7.6837 7.7492 7.7492 7.9051 7.9051 8.1780 8.1780 8.2349 8.2349 8.4319 8.4319 9.5364 9.5364 9.6412 9.6412 10.2508 10.2508 12.0053 12.0053 12.1431 12.1431 12.2422 12.2422 12.4094 12.4094 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 0.0141 0.0141 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 0.0915 ( 4880 PWs) bands (ev): -45.4315 -45.4315 -45.4314 -45.4314 -22.9483 -22.9483 -22.9483 -22.9483 -20.8761 -20.8761 -20.8760 -20.8760 -20.8046 -20.8046 -20.8046 -20.8046 -4.2685 -4.2685 -4.0908 -4.0908 -3.3188 -3.3188 -3.0585 -3.0585 4.2088 4.2088 4.8251 4.8251 6.9343 6.9343 6.9994 6.9994 7.1853 7.1853 7.7009 7.7009 7.7091 7.7091 7.8089 7.8089 8.1977 8.1977 8.2206 8.2206 8.4934 8.4934 8.9042 8.9042 10.0292 10.0292 10.2060 10.2060 12.0624 12.0624 12.1295 12.1295 12.2825 12.2826 12.3811 12.3811 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 ( 4874 PWs) bands (ev): -45.4232 -45.4232 -45.4231 -45.4231 -22.9760 -22.9760 -22.9760 -22.9760 -20.9092 -20.9092 -20.9091 -20.9091 -20.8413 -20.8413 -20.8412 -20.8412 -3.8479 -3.8479 -3.4917 -3.4917 -3.2523 -3.2523 -2.7927 -2.7927 4.4795 4.4795 5.6441 5.6441 5.9112 5.9112 5.9662 5.9662 6.1277 6.1277 6.8523 6.8523 7.5423 7.5423 7.6413 7.6413 7.7451 7.7451 8.0709 8.0709 8.2023 8.2023 9.1335 9.1335 9.2052 9.2052 9.4945 9.4945 11.5664 11.5664 11.9038 11.9038 12.2145 12.2145 12.2301 12.2301 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 0.2383 0.2383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0915 ( 4889 PWs) bands (ev): -45.4232 -45.4232 -45.4232 -45.4232 -22.9760 -22.9760 -22.9760 -22.9760 -20.9092 -20.9092 -20.9091 -20.9091 -20.8413 -20.8413 -20.8412 -20.8412 -3.7924 -3.7924 -3.6397 -3.6397 -3.0791 -3.0791 -2.8748 -2.8748 4.6693 4.6693 5.1737 5.1737 5.8672 5.8672 5.9758 5.9758 6.4997 6.4997 6.7940 6.7940 7.5701 7.5701 7.6364 7.6364 7.9433 7.9433 8.1432 8.1432 8.1723 8.1723 8.6550 8.6550 9.3881 9.3881 9.4698 9.4698 11.7207 11.7207 11.9644 11.9644 12.0248 12.0248 12.1276 12.1276 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 0.9987 0.9987 0.6565 0.6565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4906 PWs) bands (ev): -45.4150 -45.4150 -45.4150 -45.4150 -23.0053 -23.0053 -23.0053 -23.0053 -20.9682 -20.9682 -20.9681 -20.9681 -20.8484 -20.8484 -20.8484 -20.8484 -3.2608 -3.2608 -3.0081 -3.0081 -2.9367 -2.9367 -2.6359 -2.6359 4.4398 4.4398 4.6937 4.6937 5.1979 5.1979 5.7867 5.7867 5.9074 5.9074 6.1108 6.1108 7.0587 7.0587 7.2219 7.2219 7.2740 7.2740 8.3643 8.3643 8.5846 8.5846 8.8909 8.8909 8.9204 8.9204 9.2532 9.2532 11.9164 11.9164 11.9254 11.9254 12.0926 12.0926 12.6397 12.6397 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 0.0915 ( 4887 PWs) bands (ev): -45.4150 -45.4150 -45.4148 -45.4148 -23.0053 -23.0053 -23.0052 -23.0052 -20.9682 -20.9682 -20.9681 -20.9681 -20.8484 -20.8484 -20.8484 -20.8484 -3.2249 -3.2249 -3.1245 -3.1245 -2.8085 -2.8085 -2.6840 -2.6840 4.5275 4.5275 4.6601 4.6601 5.2244 5.2244 5.4514 5.4514 6.0478 6.0478 6.1499 6.1499 7.0964 7.0964 7.1826 7.1826 7.6066 7.6066 8.2651 8.2651 8.4527 8.4527 8.6210 8.6210 9.1496 9.1496 9.2347 9.2347 11.9489 11.9489 12.0060 12.0060 12.0538 12.0538 12.2885 12.2885 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 ( 4884 PWs) bands (ev): -45.4115 -45.4115 -45.4114 -45.4114 -23.0178 -23.0178 -23.0178 -23.0178 -20.9942 -20.9942 -20.9942 -20.9942 -20.8487 -20.8487 -20.8487 -20.8487 -2.9538 -2.9538 -2.8111 -2.8111 -2.7721 -2.7721 -2.5854 -2.5854 4.1630 4.1630 4.2702 4.2702 4.8474 4.8474 5.5333 5.5333 5.9411 5.9411 5.9923 5.9923 6.8855 6.8855 7.0678 7.0678 7.1555 7.1555 8.4596 8.4596 8.6174 8.6174 8.9217 8.9217 9.0291 9.0291 9.3991 9.3991 12.0442 12.0442 12.1066 12.1066 12.4903 12.4903 12.4955 12.4955 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0915 ( 4904 PWs) bands (ev): -45.4116 -45.4116 -45.4116 -45.4116 -23.0179 -23.0179 -23.0178 -23.0178 -20.9942 -20.9942 -20.9942 -20.9942 -20.8487 -20.8487 -20.8487 -20.8487 -2.9344 -2.9344 -2.8789 -2.8789 -2.6934 -2.6934 -2.6159 -2.6159 4.2079 4.2079 4.2596 4.2596 4.9294 4.9294 5.2286 5.2286 6.0168 6.0168 6.0316 6.0316 6.9250 6.9250 7.0152 7.0152 7.5041 7.5041 8.1908 8.1908 8.5616 8.5616 8.7596 8.7596 9.2550 9.2550 9.3736 9.3736 12.0557 12.0557 12.0858 12.0858 12.4315 12.4315 12.4582 12.4582 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 ( 4869 PWs) bands (ev): -45.4255 -45.4255 -45.4255 -45.4255 -22.9693 -22.9693 -22.9659 -22.9659 -20.8930 -20.8930 -20.8929 -20.8929 -20.8399 -20.8399 -20.8351 -20.8351 -3.9987 -3.9987 -3.6263 -3.6263 -3.3328 -3.3328 -2.8390 -2.8390 4.3613 4.3613 5.7008 5.7008 6.1500 6.1500 6.2671 6.2671 6.3265 6.3265 7.0940 7.0940 7.4785 7.4785 7.6009 7.6009 7.8507 7.8507 7.9743 7.9743 8.3567 8.3567 9.2990 9.2990 9.4491 9.4491 9.6037 9.6037 11.5891 11.5891 12.0321 12.0321 12.0599 12.0599 12.0852 12.0852 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 0.8976 0.8976 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0915 ( 4880 PWs) bands (ev): -45.4256 -45.4256 -45.4256 -45.4256 -22.9693 -22.9693 -22.9659 -22.9659 -20.8930 -20.8930 -20.8929 -20.8929 -20.8399 -20.8399 -20.8351 -20.8351 -3.9396 -3.9396 -3.7775 -3.7775 -3.1521 -3.1521 -2.9295 -2.9295 4.5687 4.5687 5.1267 5.1267 6.2117 6.2117 6.2825 6.2825 6.7974 6.7974 7.1165 7.1165 7.4419 7.4419 7.4899 7.4899 7.8724 7.8724 7.9380 7.9380 8.5069 8.5069 8.9408 8.9408 9.5572 9.5572 9.6024 9.6024 11.7372 11.7372 11.9628 11.9628 12.0666 12.0666 12.0875 12.0875 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 0.0031 0.0031 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4867 PWs) bands (ev): -45.4173 -45.4173 -45.4171 -45.4171 -23.0001 -23.0001 -22.9919 -22.9919 -20.9473 -20.9473 -20.9374 -20.9374 -20.8569 -20.8569 -20.8553 -20.8553 -3.4536 -3.4536 -3.1542 -3.1542 -3.0374 -3.0374 -2.6768 -2.6768 4.6729 4.6729 5.2082 5.2082 5.6160 5.6160 5.8073 5.8073 6.0746 6.0746 6.1628 6.1628 6.6925 6.6925 7.2210 7.2210 7.7186 7.7186 7.9604 7.9604 8.0127 8.0127 8.8858 8.8858 9.1488 9.1488 9.3636 9.3636 11.4801 11.4801 12.0312 12.0312 12.1834 12.1834 12.3483 12.3483 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0915 ( 4867 PWs) bands (ev): -45.4173 -45.4173 -45.4171 -45.4171 -23.0001 -23.0001 -22.9919 -22.9919 -20.9473 -20.9473 -20.9374 -20.9374 -20.8569 -20.8569 -20.8553 -20.8553 -3.4099 -3.4099 -3.2871 -3.2871 -2.8892 -2.8892 -2.7364 -2.7364 4.8056 4.8056 5.0971 5.0971 5.5258 5.5258 5.6408 5.6408 6.1449 6.1449 6.3079 6.3079 6.8345 6.8345 7.1065 7.1065 7.7533 7.7533 7.8601 7.8601 8.2425 8.2425 8.6272 8.6272 9.2183 9.2183 9.3416 9.3416 11.6501 11.6501 11.9550 11.9550 12.1552 12.1552 12.2279 12.2279 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 ( 4890 PWs) bands (ev): -45.4116 -45.4116 -45.4114 -45.4114 -23.0227 -23.0227 -23.0109 -23.0109 -20.9932 -20.9932 -20.9756 -20.9756 -20.8609 -20.8609 -20.8596 -20.8596 -2.9754 -2.9754 -2.8081 -2.8081 -2.7740 -2.7740 -2.5753 -2.5753 4.4307 4.4307 4.5442 4.5442 4.9532 4.9532 5.4430 5.4430 5.9487 5.9487 6.0958 6.0958 6.6454 6.6454 7.0231 7.0231 7.3987 7.3987 7.6078 7.6078 7.9647 7.9647 8.5630 8.5630 9.3229 9.3229 9.6342 9.6342 11.8572 11.8572 12.1377 12.1377 12.3840 12.3840 12.7136 12.7137 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 0.0915 ( 4895 PWs) bands (ev): -45.4115 -45.4115 -45.4115 -45.4115 -23.0227 -23.0227 -23.0109 -23.0109 -20.9932 -20.9932 -20.9757 -20.9757 -20.8609 -20.8609 -20.8596 -20.8596 -2.9534 -2.9534 -2.8862 -2.8862 -2.6870 -2.6870 -2.6063 -2.6063 4.4794 4.4794 4.5384 4.5384 5.0009 5.0009 5.2344 5.2344 6.0118 6.0118 6.0872 6.0872 6.7578 6.7578 6.9603 6.9603 7.5170 7.5170 7.7503 7.7503 7.9042 7.9042 8.2576 8.2576 9.4504 9.4504 9.6143 9.6143 11.9409 11.9409 12.0899 12.0899 12.3991 12.3991 12.5490 12.5490 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 0.8885 0.8885 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 ( 4899 PWs) bands (ev): -45.4116 -45.4116 -45.4115 -45.4115 -23.0241 -23.0241 -23.0074 -23.0074 -20.9864 -20.9864 -20.9579 -20.9579 -20.8771 -20.8771 -20.8716 -20.8716 -2.9951 -2.9951 -2.8070 -2.8070 -2.7755 -2.7755 -2.5654 -2.5654 4.7138 4.7138 5.0575 5.0575 5.1488 5.1488 5.2865 5.2865 5.8479 5.8479 6.2752 6.2752 6.3867 6.3867 6.9501 6.9501 7.0186 7.0186 7.1144 7.1144 7.7380 7.7380 8.3339 8.3339 9.4631 9.4631 9.6310 9.6310 11.6189 11.6189 12.1776 12.1776 12.3974 12.3974 12.6264 12.6264 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 0.7580 0.7580 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 0.0915 ( 4885 PWs) bands (ev): -45.4115 -45.4115 -45.4114 -45.4114 -23.0241 -23.0241 -23.0074 -23.0074 -20.9864 -20.9864 -20.9579 -20.9579 -20.8771 -20.8771 -20.8716 -20.8716 -2.9707 -2.9707 -2.8940 -2.8940 -2.6811 -2.6811 -2.5972 -2.5972 4.7941 4.7941 4.9737 4.9737 5.1204 5.1204 5.2367 5.2367 5.9910 5.9910 6.2066 6.2066 6.5947 6.5947 6.8325 6.8325 6.8949 6.8949 7.0276 7.0276 7.9541 7.9541 8.2228 8.2228 9.4979 9.4979 9.6348 9.6348 11.7395 11.7395 12.0231 12.0231 12.3993 12.3993 12.4920 12.4920 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 0.1949 0.1949 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 ( 4911 PWs) bands (ev): -45.4092 -45.4092 -45.4092 -45.4092 -23.0340 -23.0340 -23.0138 -23.0138 -21.0032 -21.0032 -20.9649 -20.9649 -20.8876 -20.8876 -20.8771 -20.8771 -2.7598 -2.7598 -2.6805 -2.6805 -2.6273 -2.6273 -2.5450 -2.5450 4.8167 4.8167 4.8718 4.8718 5.0057 5.0057 5.0187 5.0187 5.8960 5.8960 6.1268 6.1268 6.3181 6.3181 6.4887 6.4887 6.8534 6.8534 7.1459 7.1459 7.5274 7.5274 7.9650 7.9650 9.7828 9.7828 9.9731 9.9731 11.6070 11.6070 11.6760 11.6760 12.7514 12.7514 12.8441 12.8441 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 0.0915 ( 4903 PWs) bands (ev): -45.4092 -45.4092 -45.4091 -45.4091 -23.0340 -23.0340 -23.0138 -23.0138 -21.0032 -21.0032 -20.9649 -20.9649 -20.8876 -20.8876 -20.8771 -20.8771 -2.7525 -2.7525 -2.7040 -2.7040 -2.5966 -2.5966 -2.5596 -2.5596 4.8047 4.8047 4.9049 4.9049 4.9693 4.9693 5.0233 5.0233 5.9219 5.9219 6.1369 6.1369 6.3056 6.3056 6.6115 6.6115 6.7280 6.7280 7.0325 7.0325 7.6818 7.6818 7.8962 7.8962 9.8309 9.8309 9.9829 9.9829 11.6217 11.6217 11.6565 11.6565 12.5190 12.5190 12.6449 12.6449 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 0.1443-0.0915 ( 4880 PWs) bands (ev): -45.4315 -45.4315 -45.4314 -45.4314 -22.9483 -22.9483 -22.9483 -22.9483 -20.8761 -20.8761 -20.8760 -20.8760 -20.8046 -20.8046 -20.8046 -20.8046 -4.2685 -4.2685 -4.0908 -4.0908 -3.3188 -3.3188 -3.0585 -3.0585 4.2088 4.2088 4.8251 4.8251 6.9343 6.9343 6.9994 6.9994 7.1853 7.1853 7.7009 7.7009 7.7091 7.7091 7.8089 7.8089 8.1977 8.1977 8.2206 8.2206 8.4934 8.4934 8.9042 8.9042 10.0292 10.0292 10.2060 10.2060 12.0624 12.0624 12.1295 12.1295 12.2825 12.2825 12.3811 12.3811 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 0.2887-0.0915 ( 4889 PWs) bands (ev): -45.4232 -45.4232 -45.4232 -45.4232 -22.9760 -22.9760 -22.9760 -22.9760 -20.9092 -20.9092 -20.9091 -20.9091 -20.8413 -20.8413 -20.8412 -20.8412 -3.7924 -3.7924 -3.6397 -3.6397 -3.0791 -3.0791 -2.8748 -2.8748 4.6693 4.6693 5.1737 5.1737 5.8672 5.8672 5.9758 5.9758 6.4997 6.4997 6.7940 6.7940 7.5701 7.5701 7.6364 7.6364 7.9433 7.9433 8.1432 8.1432 8.1723 8.1723 8.6550 8.6550 9.3881 9.3881 9.4698 9.4698 11.7207 11.7207 11.9644 11.9644 12.0248 12.0248 12.1276 12.1276 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 0.9987 0.9987 0.6566 0.6566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0915 ( 4887 PWs) bands (ev): -45.4150 -45.4150 -45.4148 -45.4148 -23.0053 -23.0053 -23.0052 -23.0052 -20.9682 -20.9682 -20.9681 -20.9681 -20.8484 -20.8484 -20.8484 -20.8484 -3.2249 -3.2249 -3.1245 -3.1245 -2.8085 -2.8085 -2.6840 -2.6840 4.5275 4.5275 4.6601 4.6601 5.2244 5.2244 5.4514 5.4514 6.0478 6.0478 6.1499 6.1499 7.0964 7.0964 7.1826 7.1826 7.6066 7.6066 8.2651 8.2651 8.4527 8.4527 8.6210 8.6210 9.1496 9.1496 9.2347 9.2347 11.9489 11.9489 12.0060 12.0060 12.0538 12.0538 12.2885 12.2885 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 0.3608-0.0915 ( 4867 PWs) bands (ev): -45.4173 -45.4173 -45.4171 -45.4171 -23.0001 -23.0001 -22.9919 -22.9919 -20.9473 -20.9473 -20.9374 -20.9374 -20.8569 -20.8569 -20.8553 -20.8553 -3.4099 -3.4099 -3.2871 -3.2871 -2.8892 -2.8892 -2.7364 -2.7364 4.8056 4.8056 5.0971 5.0971 5.5257 5.5257 5.6408 5.6408 6.1449 6.1449 6.3079 6.3079 6.8345 6.8345 7.1065 7.1065 7.7533 7.7533 7.8601 7.8601 8.2425 8.2425 8.6272 8.6272 9.2183 9.2183 9.3416 9.3416 11.6501 11.6501 11.9550 11.9550 12.1552 12.1552 12.2279 12.2279 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 0.5052-0.0915 ( 4895 PWs) bands (ev): -45.4115 -45.4115 -45.4115 -45.4115 -23.0227 -23.0227 -23.0109 -23.0109 -20.9932 -20.9932 -20.9757 -20.9757 -20.8609 -20.8609 -20.8596 -20.8596 -2.9534 -2.9534 -2.8862 -2.8862 -2.6870 -2.6870 -2.6063 -2.6063 4.4794 4.4794 4.5384 4.5384 5.0009 5.0009 5.2344 5.2344 6.0118 6.0118 6.0872 6.0872 6.7578 6.7578 6.9603 6.9603 7.5170 7.5170 7.7503 7.7503 7.9042 7.9042 8.2576 8.2576 9.4504 9.4504 9.6143 9.6143 11.9409 11.9409 12.0899 12.0899 12.3991 12.3991 12.5490 12.5490 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 0.8885 0.8885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4786 ev ! total energy = -319.77823926 Ry Harris-Foulkes estimate = -319.77823926 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -119.08788287 Ry hartree contribution = 79.35012607 Ry xc contribution = -63.04058226 Ry ewald contribution = -216.99957105 Ry smearing contrib. (-TS) = -0.00032916 Ry convergence has been achieved in 14 iterations Writing output data file NbSe2.save init_run : 10.27s CPU 20.84s WALL ( 1 calls) electrons : 121.55s CPU 124.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 4.02s WALL ( 1 calls) potinit : 0.75s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 102.36s CPU 103.23s WALL ( 15 calls) sum_band : 16.24s CPU 16.76s WALL ( 15 calls) v_of_rho : 0.37s CPU 1.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.35s CPU 0.70s WALL ( 15 calls) newd : 2.75s CPU 2.83s WALL ( 15 calls) mix_rho : 0.29s CPU 1.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.32s WALL ( 775 calls) cegterg : 98.66s CPU 99.32s WALL ( 375 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.57s WALL ( 375 calls) addusdens : 0.97s CPU 0.99s WALL ( 15 calls) Called by *egterg: h_psi : 54.39s CPU 55.93s WALL ( 1371 calls) s_psi : 5.26s CPU 5.32s WALL ( 1371 calls) g_psi : 0.11s CPU 0.12s WALL ( 971 calls) cdiaghg : 22.23s CPU 22.05s WALL ( 1321 calls) cegterg:over : 7.75s CPU 7.46s WALL ( 971 calls) cegterg:upda : 1.65s CPU 1.99s WALL ( 971 calls) cegterg:last : 0.94s CPU 1.06s WALL ( 375 calls) Called by h_psi: h_psi:vloc : 43.70s CPU 44.40s WALL ( 1371 calls) h_psi:vnl : 10.57s CPU 11.30s WALL ( 1371 calls) add_vuspsi : 3.79s CPU 4.24s WALL ( 1371 calls) General routines calbec : 9.53s CPU 9.61s WALL ( 1746 calls) fft : 1.06s CPU 2.07s WALL ( 459 calls) ffts : 0.13s CPU 0.15s WALL ( 120 calls) fftw : 50.88s CPU 51.35s WALL ( 268052 calls) interpolate : 0.30s CPU 0.34s WALL ( 120 calls) Parallel routines fft_scatter : 30.80s CPU 31.01s WALL ( 268631 calls) PWSCF : 2m20.40s CPU 3m12.34s WALL This run was terminated on: 21:34:15 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=