Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:22:35 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 107 46 13 5297 1500 225 Max 108 47 14 5302 1523 229 Sum 3853 1663 475 190755 54307 8167 bravais-lattice index = 14 lattice parameter (alat) = 10.1253 a.u. unit-cell volume = 887.3724 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 10.125341 celldm(2)= 1.000000 celldm(3)= 0.987066 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 0.987066 ) 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 1.013103 ) PseudoPot. # 1 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 Pd 18.00 106.42000 Pd( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2026206), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4052413), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.2026206), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.4052413), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.2026206), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.4052413), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.2026206), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.4052413), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.2026206), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.4052413), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.2026206), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.4052413), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.2026206), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.4052413), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.2026206), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.4052413), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.2026206), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.4052413), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.2026206), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.4052413), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 190755 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 54307 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 394, 52) NL pseudopotentials 0.39 Mb ( 197, 130) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5299) G-vector shells 0.02 Mb ( 2438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 394, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.95384, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 9.9 secs total energy = -402.16695916 Ry Harris-Foulkes estimate = -403.10772629 Ry estimated scf accuracy < 1.20358596 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 5.1 total cpu time spent up to now is 15.6 secs total energy = -401.47792520 Ry Harris-Foulkes estimate = -403.29471932 Ry estimated scf accuracy < 5.20927984 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.6 secs total energy = -402.65882698 Ry Harris-Foulkes estimate = -402.87279142 Ry estimated scf accuracy < 0.71071182 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 24.7 secs total energy = -402.69743494 Ry Harris-Foulkes estimate = -402.72730311 Ry estimated scf accuracy < 0.10829189 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.4 total cpu time spent up to now is 28.8 secs total energy = -402.70072774 Ry Harris-Foulkes estimate = -402.70534240 Ry estimated scf accuracy < 0.01452442 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 3.7 total cpu time spent up to now is 33.4 secs total energy = -402.70300126 Ry Harris-Foulkes estimate = -402.70298305 Ry estimated scf accuracy < 0.00006886 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.4 total cpu time spent up to now is 39.0 secs total energy = -402.70305037 Ry Harris-Foulkes estimate = -402.70305200 Ry estimated scf accuracy < 0.00000505 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 2.9 total cpu time spent up to now is 43.4 secs total energy = -402.70305179 Ry Harris-Foulkes estimate = -402.70305216 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 2.9 total cpu time spent up to now is 47.7 secs total energy = -402.70305214 Ry Harris-Foulkes estimate = -402.70305218 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6829 PWs) bands (ev): -77.5437 -77.5437 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3392 -21.3392 -21.2627 -21.2627 -7.5955 -7.5955 -6.1573 -6.1573 -5.9100 -5.9100 -5.3511 -5.3511 -5.2639 -5.2639 -5.0309 -5.0309 -5.0170 -5.0170 0.5510 0.5510 0.8920 0.8920 3.1364 3.1364 3.1669 3.1669 3.5838 3.5838 3.7103 3.7103 4.1753 4.1753 4.2803 4.2803 4.5727 4.5727 9.2835 9.2835 9.3174 9.3174 10.5462 10.5463 10.5899 10.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2026 ( 6835 PWs) bands (ev): -77.5437 -77.5437 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3335 -21.3335 -21.2680 -21.2680 -7.5602 -7.5602 -6.1375 -6.1375 -5.9359 -5.9359 -5.3279 -5.3279 -5.2429 -5.2429 -5.0696 -5.0696 -5.0369 -5.0369 -0.4984 -0.4984 2.1535 2.1535 2.6440 2.6440 2.7043 2.7043 4.1628 4.1628 4.1727 4.1727 4.4030 4.4030 4.5332 4.5332 4.5771 4.5771 9.1440 9.1440 9.2254 9.2254 9.2716 9.2716 9.7627 9.7627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4052 ( 6792 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7717 -41.7717 -21.3217 -21.3217 -21.2791 -21.2791 -7.5010 -7.5010 -6.0846 -6.0846 -5.9985 -5.9985 -5.2615 -5.2615 -5.1947 -5.1947 -5.1602 -5.1602 -5.0834 -5.0834 -1.1919 -1.1919 2.2924 2.2924 2.3568 2.3568 3.2878 3.2878 4.2078 4.2078 4.3352 4.3352 4.5603 4.5603 5.2595 5.2595 5.3899 5.3899 8.0671 8.0671 8.1544 8.1544 9.2668 9.2668 10.0908 10.0908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6819 PWs) bands (ev): -77.5437 -77.5437 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3342 -21.3342 -21.2669 -21.2669 -7.6199 -7.6199 -6.1537 -6.1537 -5.9155 -5.9155 -5.3480 -5.3480 -5.2632 -5.2632 -5.0367 -5.0367 -5.0101 -5.0101 0.5652 0.5652 0.9265 0.9265 3.0399 3.0399 3.1903 3.1903 3.5947 3.5947 3.7139 3.7139 4.2798 4.2798 4.4302 4.4302 4.5748 4.5748 8.7247 8.7247 9.1207 9.1207 10.2805 10.2805 10.7095 10.7095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2026 ( 6790 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3292 -21.3292 -21.2715 -21.2715 -7.5845 -7.5845 -6.1352 -6.1352 -5.9415 -5.9415 -5.3255 -5.3255 -5.2473 -5.2473 -5.0805 -5.0805 -5.0189 -5.0189 -0.4736 -0.4736 2.1745 2.1745 2.6280 2.6280 2.7209 2.7209 4.1294 4.1294 4.2401 4.2401 4.4698 4.4698 4.5684 4.5684 4.6187 4.6187 8.5588 8.5588 9.1603 9.1603 9.2216 9.2216 10.5812 10.5813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4052 ( 6796 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3188 -21.3188 -21.2812 -21.2812 -7.5243 -7.5243 -6.0952 -6.0952 -5.9969 -5.9969 -5.2739 -5.2739 -5.2369 -5.2369 -5.1195 -5.1195 -5.0602 -5.0602 -1.1648 -1.1648 2.2858 2.2858 2.3722 2.3722 3.3320 3.3320 4.2057 4.2057 4.4202 4.4202 4.5636 4.5636 5.2599 5.2599 5.3897 5.3897 7.8920 7.8920 8.1810 8.1810 9.4436 9.4436 10.2599 10.2599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6772 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3216 -21.3216 -21.2779 -21.2779 -7.6700 -7.6700 -6.1348 -6.1348 -5.9338 -5.9338 -5.3396 -5.3396 -5.2320 -5.2320 -5.0697 -5.0697 -5.0121 -5.0121 0.5921 0.5921 0.9961 0.9961 2.9567 2.9567 3.2693 3.2693 3.5970 3.5970 3.7260 3.7260 4.2651 4.2651 4.5660 4.5660 4.8466 4.8466 8.0990 8.0990 8.8960 8.8960 9.9052 9.9052 10.9333 10.9334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2026 ( 6787 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3182 -21.3182 -21.2808 -21.2808 -7.6333 -7.6333 -6.1204 -6.1204 -5.9619 -5.9619 -5.3109 -5.3109 -5.2534 -5.2534 -5.0771 -5.0771 -5.0232 -5.0232 -0.4243 -0.4243 2.2199 2.2199 2.6009 2.6009 2.7814 2.7814 4.1353 4.1353 4.2767 4.2767 4.5240 4.5240 4.5742 4.5742 4.8496 4.8496 7.9521 7.9521 9.1016 9.1016 9.2054 9.2054 10.7205 10.7205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4052 ( 6778 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3114 -21.3114 -21.2868 -21.2868 -7.5690 -7.5690 -6.1106 -6.1106 -6.0027 -6.0027 -5.3119 -5.3119 -5.2548 -5.2548 -5.0691 -5.0691 -5.0353 -5.0353 -1.1100 -1.1100 2.2550 2.2550 2.4324 2.4324 3.4094 3.4094 4.2030 4.2030 4.5634 4.5634 4.6409 4.6409 5.2571 5.2571 5.3842 5.3842 7.4756 7.4756 8.3775 8.3775 9.7038 9.7038 10.3581 10.3581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6778 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3117 -21.3117 -21.2869 -21.2869 -7.6956 -7.6956 -6.1184 -6.1184 -5.9479 -5.9479 -5.3379 -5.3379 -5.1550 -5.1550 -5.1447 -5.1447 -5.0162 -5.0162 0.6045 0.6045 1.0309 1.0309 2.9573 2.9573 3.3113 3.3113 3.5940 3.5940 3.7332 3.7332 4.2479 4.2479 4.5603 4.5603 5.0260 5.0260 7.8942 7.8942 8.7978 8.7978 9.7779 9.7779 10.7302 10.7302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2026 ( 6788 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3098 -21.3098 -21.2884 -21.2884 -7.6563 -7.6563 -6.1215 -6.1215 -5.9681 -5.9681 -5.3489 -5.3489 -5.1908 -5.1908 -5.1073 -5.1073 -5.0076 -5.0076 -0.4037 -0.4037 2.2588 2.2588 2.5654 2.5654 2.8105 2.8105 4.1314 4.1314 4.2952 4.2952 4.5173 4.5173 4.5881 4.5881 4.9853 4.9853 7.8410 7.8410 9.0616 9.0616 9.3034 9.3034 10.3365 10.3365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4052 ( 6788 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3058 -21.3058 -21.2915 -21.2915 -7.5894 -7.5894 -6.1283 -6.1283 -5.9999 -5.9999 -5.3603 -5.3603 -5.2161 -5.2161 -5.0901 -5.0901 -4.9904 -4.9904 -1.0840 -1.0840 2.2344 2.2344 2.4636 2.4636 3.4432 3.4432 4.1969 4.1969 4.5644 4.5644 4.7551 4.7551 5.2675 5.2675 5.3888 5.3888 7.3110 7.3110 8.5224 8.5224 9.8292 9.8292 10.3534 10.3534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6789 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3252 -21.3252 -21.2746 -21.2746 -7.6577 -7.6577 -6.1388 -6.1388 -5.9305 -5.9305 -5.3339 -5.3339 -5.2519 -5.2519 -5.0552 -5.0552 -5.0126 -5.0126 0.5855 0.5855 0.9799 0.9799 2.9762 2.9762 3.2337 3.2337 3.6030 3.6030 3.7217 3.7217 4.2726 4.2726 4.5673 4.5673 4.7481 4.7481 8.2389 8.2389 8.9051 8.9051 10.1098 10.1098 10.8237 10.8239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2026 ( 6789 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3214 -21.3214 -21.2779 -21.2779 -7.6203 -7.6203 -6.1329 -6.1329 -5.9525 -5.9525 -5.3373 -5.3373 -5.2249 -5.2249 -5.0933 -5.0933 -5.0049 -5.0049 -0.4384 -0.4384 2.2179 2.2179 2.5968 2.5968 2.7489 2.7489 4.1205 4.1205 4.2808 4.2808 4.4926 4.4926 4.5887 4.5887 4.7957 4.7957 8.1769 8.1769 9.0426 9.0426 9.3255 9.3255 10.7261 10.7261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4052 ( 6795 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3135 -21.3135 -21.2851 -21.2851 -7.5571 -7.5571 -6.1151 -6.1151 -5.9966 -5.9966 -5.3237 -5.3237 -5.2194 -5.2194 -5.1037 -5.1037 -5.0247 -5.0247 -1.1243 -1.1243 2.2725 2.2725 2.4000 2.4000 3.3912 3.3912 4.2011 4.2011 4.5426 4.5426 4.5854 4.5854 5.2633 5.2633 5.3926 5.3926 7.6816 7.6816 8.2435 8.2435 9.7005 9.7005 10.3480 10.3480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6786 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3118 -21.3118 -21.2868 -21.2868 -7.6967 -7.6967 -6.1065 -6.1065 -5.9600 -5.9600 -5.3111 -5.3111 -5.2059 -5.2059 -5.1108 -5.1108 -5.0256 -5.0256 0.6037 0.6037 1.0356 1.0356 2.9958 2.9958 3.2522 3.2522 3.6130 3.6130 3.7307 3.7307 4.2563 4.2563 4.5574 4.5574 5.0101 5.0101 7.9816 7.9816 8.6399 8.6399 9.9914 9.9914 10.7032 10.7032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2026 ( 6788 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3098 -21.3098 -21.2883 -21.2883 -7.6571 -7.6571 -6.1092 -6.1092 -5.9820 -5.9820 -5.3194 -5.3194 -5.2165 -5.2165 -5.0940 -5.0940 -5.0244 -5.0244 -0.4009 -0.4009 2.2604 2.2604 2.6073 2.6073 2.7704 2.7704 4.1340 4.1340 4.2963 4.2963 4.5269 4.5269 4.5760 4.5760 4.9796 4.9796 7.9207 7.9207 8.7371 8.7371 9.4837 9.4837 10.3758 10.3758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4052 ( 6794 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3058 -21.3058 -21.2916 -21.2916 -7.5889 -7.5889 -6.1202 -6.1202 -6.0141 -6.0141 -5.3456 -5.3456 -5.2150 -5.2150 -5.0853 -5.0853 -5.0069 -5.0069 -1.0813 -1.0813 2.2718 2.2718 2.4248 2.4248 3.4449 3.4449 4.2011 4.2011 4.5678 4.5678 4.7544 4.7544 5.2590 5.2590 5.3792 5.3792 7.4662 7.4662 8.2309 8.2309 9.8100 9.8100 10.4083 10.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6798 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.2991 -21.2991 -21.2991 -21.2991 -7.7109 -7.7109 -6.0713 -6.0713 -5.9938 -5.9938 -5.2600 -5.2600 -5.2131 -5.2131 -5.1415 -5.1415 -5.0394 -5.0394 0.6085 0.6085 1.0588 1.0588 3.1265 3.1265 3.1285 3.1285 3.6315 3.6315 3.7312 3.7312 4.2570 4.2570 4.5489 4.5489 5.0729 5.0729 8.1969 8.1969 8.2113 8.2113 10.4447 10.4447 10.5137 10.5137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2026 ( 6777 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.2989 -21.2989 -21.2988 -21.2988 -7.6692 -7.6692 -6.0899 -6.0899 -6.0072 -6.0072 -5.3075 -5.3075 -5.2017 -5.2017 -5.1025 -5.1025 -5.0365 -5.0365 -0.3880 -0.3880 2.2852 2.2852 2.6702 2.6702 2.7030 2.7030 4.1344 4.1344 4.3062 4.3062 4.5303 4.5303 4.5741 4.5741 5.0360 5.0360 8.2129 8.2129 8.2275 8.2275 9.8607 9.8607 9.8978 9.8978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4052 ( 6816 PWs) bands (ev): -77.5437 -77.5437 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.2985 -21.2985 -21.2984 -21.2984 -7.5982 -7.5982 -6.1190 -6.1190 -6.0305 -6.0305 -5.3544 -5.3544 -5.1842 -5.1842 -5.0992 -5.0992 -5.0026 -5.0026 -1.0653 -1.0653 2.3298 2.3298 2.3704 2.3704 3.4626 3.4626 4.2022 4.2022 4.5701 4.5701 4.8167 4.8167 5.2626 5.2626 5.3632 5.3632 7.7513 7.7513 7.8024 7.8024 10.0322 10.0322 10.0375 10.0375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2026 ( 6790 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3292 -21.3292 -21.2714 -21.2714 -7.5837 -7.5837 -6.1419 -6.1419 -5.9379 -5.9379 -5.3442 -5.3442 -5.2292 -5.2292 -5.0833 -5.0833 -5.0113 -5.0113 -0.4755 -0.4755 2.1800 2.1800 2.6188 2.6188 2.7124 2.7124 4.1186 4.1186 4.2527 4.2527 4.4501 4.4501 4.5849 4.5849 4.6233 4.6233 8.5843 8.5843 9.2227 9.2227 9.3369 9.3369 10.3112 10.3112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4052 ( 6796 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3188 -21.3188 -21.2812 -21.2812 -7.5237 -7.5237 -6.1027 -6.1027 -5.9912 -5.9912 -5.3026 -5.3026 -5.1971 -5.1971 -5.1368 -5.1368 -5.0514 -5.0514 -1.1657 -1.1657 2.2849 2.2849 2.3687 2.3687 3.3318 3.3318 4.2020 4.2020 4.4150 4.4150 4.5631 4.5631 5.2629 5.2629 5.3944 5.3944 7.8922 7.8922 8.2350 8.2350 9.4529 9.4529 10.2470 10.2470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2026 ( 6787 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3183 -21.3183 -21.2806 -21.2806 -7.6310 -7.6310 -6.1411 -6.1411 -5.9494 -5.9494 -5.3652 -5.3652 -5.1854 -5.1854 -5.1140 -5.1140 -4.9881 -4.9881 -0.4299 -0.4299 2.2418 2.2418 2.5534 2.5534 2.7735 2.7735 4.1128 4.1128 4.2944 4.2944 4.4818 4.4818 4.6042 4.6042 4.8658 4.8658 8.1206 8.1206 9.1600 9.1600 9.3745 9.3745 10.3611 10.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4052 ( 6778 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3115 -21.3115 -21.2867 -21.2867 -7.5674 -7.5674 -6.1294 -6.1294 -5.9889 -5.9889 -5.3554 -5.3554 -5.1921 -5.1921 -5.1187 -5.1187 -4.9978 -4.9978 -1.1125 -1.1125 2.2462 2.2462 2.4286 2.4286 3.4082 3.4082 4.1951 4.1951 4.5477 4.5477 4.6234 4.6234 5.2720 5.2720 5.4022 5.4022 7.5481 7.5481 8.4392 8.4392 9.8543 9.8543 10.2609 10.2609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2026 ( 6788 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3099 -21.3099 -21.2882 -21.2882 -7.6563 -7.6563 -6.1174 -6.1174 -5.9763 -5.9763 -5.3387 -5.3387 -5.1863 -5.1863 -5.1162 -5.1162 -5.0092 -5.0092 -0.4028 -0.4028 2.2690 2.2690 2.5865 2.5865 2.7717 2.7717 4.1266 4.1266 4.3014 4.3014 4.5108 4.5108 4.5892 4.5892 4.9828 4.9828 7.9938 7.9938 8.7474 8.7474 9.5095 9.5095 10.2649 10.2649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.4052 ( 6794 PWs) bands (ev): -77.5436 -77.5436 -46.3818 -46.3818 -42.0379 -42.0379 -41.7718 -41.7718 -21.3058 -21.3058 -21.2915 -21.2915 -7.5884 -7.5884 -6.1270 -6.1270 -6.0090 -6.0090 -5.3561 -5.3561 -5.1967 -5.1967 -5.1028 -5.1028 -4.9949 -4.9949 -1.0822 -1.0822 2.2681 2.2681 2.4245 2.4245 3.4444 3.4444 4.1988 4.1988 4.5649 4.5649 4.7416 4.7416 5.2670 5.2670 5.3859 5.3859 7.5009 7.5009 8.2326 8.2326 9.9113 9.9113 10.2329 10.2329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8107 ev ! total energy = -402.70305217 Ry Harris-Foulkes estimate = -402.70305216 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -246.05868284 Ry hartree contribution = 136.21797088 Ry xc contribution = -78.69223432 Ry ewald contribution = -214.17010588 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2PdC2.save init_run : 2.18s CPU 2.61s WALL ( 1 calls) electrons : 42.97s CPU 46.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.42s CPU 1.57s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 34.40s CPU 36.07s WALL ( 10 calls) sum_band : 6.97s CPU 7.85s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.50s CPU 2.48s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 567 calls) cegterg : 32.70s CPU 33.03s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.91s WALL ( 270 calls) addusdens : 1.05s CPU 1.88s WALL ( 10 calls) Called by *egterg: h_psi : 23.59s CPU 23.86s WALL ( 1161 calls) s_psi : 0.96s CPU 1.04s WALL ( 1161 calls) g_psi : 0.07s CPU 0.05s WALL ( 864 calls) cdiaghg : 6.18s CPU 6.12s WALL ( 1134 calls) cegterg:over : 1.00s CPU 0.97s WALL ( 864 calls) cegterg:upda : 0.85s CPU 0.92s WALL ( 864 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 270 calls) cdiaghg:chol : 0.37s CPU 0.37s WALL ( 1134 calls) cdiaghg:inve : 0.25s CPU 0.22s WALL ( 1134 calls) cdiaghg:para : 0.29s CPU 0.35s WALL ( 2268 calls) Called by h_psi: h_psi:vloc : 21.05s CPU 21.41s WALL ( 1161 calls) h_psi:vnl : 2.46s CPU 2.35s WALL ( 1161 calls) add_vuspsi : 1.21s CPU 1.17s WALL ( 1161 calls) General routines calbec : 1.64s CPU 1.57s WALL ( 1431 calls) fft : 0.32s CPU 0.32s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 22.51s CPU 23.03s WALL ( 179632 calls) interpolate : 0.10s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 7.07s CPU 7.30s WALL ( 180041 calls) PWSCF : 48.93s CPU 55.53s WALL This run was terminated on: 16:23:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=