Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:43: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 50 13 7041 1996 285 Max 117 51 14 7047 2026 292 Sum 8395 3643 1003 507127 144719 20827 bravais-lattice index = 14 lattice parameter (alat) = 14.9458 a.u. unit-cell volume = 2360.7200 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 14.945823 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 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. # 3 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 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 507127 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 144719 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 510, 94) NL pseudopotentials 1.19 Mb ( 255, 306) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7042) G-vector shells 0.01 Mb ( 1819) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 510, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 77.95344, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 78.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 4.8 total cpu time spent up to now is 29.7 secs total energy = -578.50226703 Ry Harris-Foulkes estimate = -578.72903732 Ry estimated scf accuracy < 0.29420009 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 6.8 total cpu time spent up to now is 43.8 secs total energy = -578.18856419 Ry Harris-Foulkes estimate = -579.17524693 Ry estimated scf accuracy < 3.88817895 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 3.7 total cpu time spent up to now is 55.5 secs total energy = -578.67384522 Ry Harris-Foulkes estimate = -578.67904477 Ry estimated scf accuracy < 0.02015056 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 5.5 total cpu time spent up to now is 67.3 secs total energy = -578.67673397 Ry Harris-Foulkes estimate = -578.67716389 Ry estimated scf accuracy < 0.00092388 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 7.2 total cpu time spent up to now is 81.0 secs total energy = -578.67698464 Ry Harris-Foulkes estimate = -578.67701342 Ry estimated scf accuracy < 0.00008114 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 91.7 secs total energy = -578.67700166 Ry Harris-Foulkes estimate = -578.67700228 Ry estimated scf accuracy < 0.00000716 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 101.8 secs total energy = -578.67700296 Ry Harris-Foulkes estimate = -578.67700293 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-11, avg # of iterations = 3.9 total cpu time spent up to now is 115.7 secs total energy = -578.67700302 Ry Harris-Foulkes estimate = -578.67700302 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 126.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18149 PWs) bands (ev): -80.9665 -80.9665 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9159 -21.9159 -21.9148 -21.9148 -8.4729 -8.4729 -7.6709 -7.6709 -7.6587 -7.6587 -7.6587 -7.6587 -7.4540 -7.4540 -7.4540 -7.4540 -6.6333 -6.6333 -6.6148 -6.6148 -5.7698 -5.7698 -5.7698 -5.7698 -5.7434 -5.7434 -5.7434 -5.7434 -0.7353 -0.7353 -0.1131 -0.1131 -0.1131 -0.1131 0.0594 0.0594 0.0594 0.0594 0.3716 0.3716 0.7064 0.7064 0.7064 0.7064 1.1157 1.1157 2.2273 2.2273 2.2273 2.2273 2.5713 2.5713 2.8816 2.8816 2.8901 2.8901 2.8901 2.8901 3.3210 3.3210 3.6536 3.6536 4.0390 4.0390 4.0390 4.0390 4.2267 4.2267 4.2267 4.2267 5.4323 5.4323 5.4323 5.4323 7.4270 7.4270 8.0548 8.0548 8.3423 8.3423 8.7475 8.7475 8.7475 8.7475 9.5947 9.5950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2277 0.2277 0.2276 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 18060 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9158 -21.9158 -21.9150 -21.9150 -8.4190 -8.4190 -7.7688 -7.7688 -7.6455 -7.6455 -7.6360 -7.6360 -7.4922 -7.4922 -7.4890 -7.4890 -6.6125 -6.6125 -6.6022 -6.6022 -5.7576 -5.7576 -5.7425 -5.7425 -5.7377 -5.7377 -5.7294 -5.7294 -0.5149 -0.5149 -0.2133 -0.2133 -0.1873 -0.1873 0.0836 0.0836 0.1024 0.1024 0.4055 0.4055 0.6636 0.6636 0.9564 0.9564 1.3295 1.3295 2.1543 2.1543 2.2506 2.2506 2.5132 2.5132 2.6714 2.6714 2.7854 2.7854 2.9283 2.9283 3.2920 3.2920 3.4143 3.4143 3.6431 3.6431 3.8283 3.8283 3.9996 3.9996 4.0486 4.0486 5.1436 5.1436 5.2798 5.2798 7.8968 7.8968 8.4989 8.4989 9.0290 9.0290 9.1545 9.1545 9.1596 9.1596 9.7821 9.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 18066 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9153 -21.9153 -21.9153 -21.9153 -8.3446 -8.3446 -7.8915 -7.8915 -7.6021 -7.6021 -7.5894 -7.5894 -7.5520 -7.5520 -7.5477 -7.5477 -6.5958 -6.5958 -6.5882 -6.5882 -5.7417 -5.7417 -5.7357 -5.7357 -5.7182 -5.7182 -5.7138 -5.7138 -0.2963 -0.2963 -0.2855 -0.2855 -0.2241 -0.2241 0.1514 0.1514 0.1871 0.1871 0.4684 0.4684 0.5141 0.5141 1.1844 1.1844 1.6591 1.6591 2.0080 2.0080 2.3965 2.3965 2.4644 2.4644 2.4672 2.4672 2.5326 2.5326 2.8888 2.8888 3.0771 3.0771 3.3413 3.3413 3.4232 3.4232 3.4737 3.4737 3.7829 3.7829 3.9163 3.9163 4.9425 4.9425 5.1853 5.1853 8.7258 8.7258 8.9523 8.9523 9.7305 9.7305 9.7371 9.7371 9.8169 9.8169 9.8318 9.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 18060 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9158 -21.9158 -21.9150 -21.9150 -8.4190 -8.4190 -7.7688 -7.7688 -7.6455 -7.6455 -7.6360 -7.6360 -7.4922 -7.4922 -7.4890 -7.4890 -6.6125 -6.6125 -6.6022 -6.6022 -5.7576 -5.7576 -5.7425 -5.7425 -5.7377 -5.7377 -5.7294 -5.7294 -0.5149 -0.5149 -0.2133 -0.2133 -0.1873 -0.1873 0.0836 0.0836 0.1024 0.1024 0.4055 0.4055 0.6636 0.6636 0.9564 0.9564 1.3295 1.3295 2.1543 2.1543 2.2506 2.2506 2.5132 2.5132 2.6714 2.6714 2.7854 2.7854 2.9283 2.9283 3.2921 3.2921 3.4143 3.4143 3.6431 3.6431 3.8283 3.8283 3.9996 3.9996 4.0486 4.0486 5.1435 5.1435 5.2798 5.2798 7.8968 7.8968 8.4989 8.4989 9.0290 9.0290 9.1545 9.1545 9.1596 9.1596 9.7820 9.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 17998 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9157 -21.9157 -21.9150 -21.9150 -8.4037 -8.4037 -7.6983 -7.6983 -7.6875 -7.6875 -7.6863 -7.6863 -7.5524 -7.5524 -7.4488 -7.4488 -6.6043 -6.6043 -6.6000 -6.6000 -5.7469 -5.7469 -5.7402 -5.7402 -5.7395 -5.7395 -5.7210 -5.7210 -0.4929 -0.4929 -0.2524 -0.2524 -0.1139 -0.1139 0.0453 0.0453 0.1359 0.1359 0.4176 0.4176 0.7838 0.7838 0.9694 0.9694 1.3123 1.3123 2.1803 2.1803 2.1844 2.1844 2.5346 2.5346 2.6496 2.6496 2.8422 2.8422 2.8461 2.8461 3.2740 3.2740 3.3092 3.3092 3.5119 3.5119 3.7384 3.7384 3.9003 3.9003 4.1170 4.1170 4.7762 4.7762 5.3993 5.3993 8.0805 8.0805 8.6742 8.6742 9.0771 9.0771 9.4126 9.4126 9.5132 9.5132 9.9048 9.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 18047 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9155 -21.9155 -21.9152 -21.9152 -8.3314 -8.3314 -7.8395 -7.8395 -7.6730 -7.6730 -7.6535 -7.6535 -7.5761 -7.5761 -7.4785 -7.4785 -6.5903 -6.5903 -6.5846 -6.5846 -5.7347 -5.7347 -5.7317 -5.7317 -5.7158 -5.7158 -5.7088 -5.7088 -0.4328 -0.4328 -0.1993 -0.1993 -0.0979 -0.0979 0.0937 0.0937 0.1863 0.1863 0.4625 0.4625 0.7972 0.7972 1.1508 1.1508 1.5512 1.5512 2.0188 2.0188 2.2419 2.2419 2.4520 2.4520 2.5056 2.5056 2.6824 2.6824 2.9103 2.9103 3.0333 3.0333 3.1617 3.1617 3.3233 3.3233 3.4718 3.4718 3.6840 3.6840 3.9092 3.9092 4.6119 4.6119 5.2083 5.2083 8.9191 8.9191 9.3548 9.3548 9.7501 9.7501 9.9946 9.9946 10.1797 10.1797 10.2141 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 18086 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9155 -21.9155 -21.9152 -21.9152 -8.3531 -8.3531 -7.8337 -7.8337 -7.6956 -7.6956 -7.6007 -7.6007 -7.5444 -7.5444 -7.4993 -7.4993 -6.5951 -6.5951 -6.5896 -6.5896 -5.7417 -5.7417 -5.7314 -5.7314 -5.7201 -5.7201 -5.7168 -5.7168 -0.3082 -0.3082 -0.2785 -0.2785 -0.2231 -0.2231 0.1059 0.1059 0.1533 0.1533 0.4453 0.4453 0.8082 0.8082 1.0300 1.0300 1.5468 1.5468 2.0675 2.0675 2.2884 2.2884 2.3914 2.3914 2.5272 2.5272 2.7160 2.7160 2.9269 2.9269 3.0622 3.0622 3.3016 3.3016 3.3964 3.3964 3.6131 3.6131 3.7485 3.7485 3.8513 3.8513 4.9142 4.9142 5.0794 5.0794 8.5630 8.5630 9.1116 9.1116 9.6889 9.6889 9.7616 9.7616 9.8288 9.8288 10.1821 10.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 18066 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9153 -21.9153 -21.9153 -21.9153 -8.3446 -8.3446 -7.8915 -7.8915 -7.6021 -7.6021 -7.5894 -7.5894 -7.5520 -7.5520 -7.5477 -7.5477 -6.5958 -6.5958 -6.5882 -6.5882 -5.7417 -5.7417 -5.7357 -5.7357 -5.7182 -5.7182 -5.7138 -5.7138 -0.2963 -0.2963 -0.2855 -0.2855 -0.2241 -0.2241 0.1514 0.1514 0.1871 0.1871 0.4684 0.4684 0.5141 0.5141 1.1844 1.1844 1.6591 1.6591 2.0080 2.0080 2.3965 2.3965 2.4644 2.4644 2.4672 2.4672 2.5326 2.5326 2.8888 2.8888 3.0771 3.0771 3.3413 3.3413 3.4232 3.4232 3.4737 3.4737 3.7829 3.7829 3.9163 3.9163 4.9425 4.9425 5.1853 5.1853 8.7258 8.7258 8.9522 8.9522 9.7305 9.7305 9.7371 9.7371 9.8169 9.8169 9.8318 9.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 18047 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9155 -21.9155 -21.9152 -21.9152 -8.3314 -8.3314 -7.8395 -7.8395 -7.6730 -7.6730 -7.6535 -7.6535 -7.5761 -7.5761 -7.4785 -7.4785 -6.5903 -6.5903 -6.5846 -6.5846 -5.7347 -5.7347 -5.7317 -5.7317 -5.7158 -5.7158 -5.7088 -5.7088 -0.4328 -0.4328 -0.1993 -0.1993 -0.0979 -0.0979 0.0937 0.0937 0.1863 0.1863 0.4625 0.4625 0.7972 0.7972 1.1508 1.1508 1.5512 1.5512 2.0188 2.0188 2.2419 2.2419 2.4520 2.4520 2.5056 2.5056 2.6824 2.6824 2.9103 2.9103 3.0333 3.0333 3.1617 3.1617 3.3233 3.3233 3.4718 3.4718 3.6840 3.6840 3.9092 3.9092 4.6119 4.6119 5.2083 5.2083 8.9191 8.9191 9.3548 9.3548 9.7501 9.7501 9.9946 9.9946 10.1797 10.1797 10.2141 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 18102 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9155 -21.9155 -21.9152 -21.9152 -8.3185 -8.3185 -7.7148 -7.7148 -7.7114 -7.7114 -7.6979 -7.6979 -7.6919 -7.6919 -7.4436 -7.4436 -6.5884 -6.5884 -6.5767 -6.5767 -5.7364 -5.7364 -5.7231 -5.7231 -5.7110 -5.7110 -5.7009 -5.7009 -0.5492 -0.5492 -0.1152 -0.1152 0.0185 0.0185 0.1038 0.1038 0.2186 0.2186 0.4847 0.4847 0.8515 0.8515 1.2423 1.2423 1.4852 1.4852 1.9782 1.9782 2.1410 2.1410 2.5190 2.5190 2.6815 2.6815 2.7088 2.7088 2.8344 2.8344 2.8863 2.8863 3.0059 3.0059 3.1889 3.1889 3.3308 3.3308 3.7353 3.7353 3.9828 3.9828 4.2092 4.2092 5.3751 5.3751 9.2950 9.2950 9.6340 9.6340 9.9037 9.9037 9.9571 9.9571 10.1097 10.1098 10.5931 10.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5171 0.5171 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 = 0.2500-0.7217 0.1021 ( 18047 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9155 -21.9155 -21.9152 -21.9152 -8.3314 -8.3314 -7.8395 -7.8395 -7.6730 -7.6730 -7.6535 -7.6535 -7.5761 -7.5761 -7.4785 -7.4785 -6.5903 -6.5903 -6.5846 -6.5846 -5.7347 -5.7347 -5.7317 -5.7317 -5.7158 -5.7158 -5.7088 -5.7088 -0.4328 -0.4328 -0.1993 -0.1993 -0.0979 -0.0979 0.0937 0.0937 0.1863 0.1863 0.4625 0.4625 0.7972 0.7972 1.1508 1.1508 1.5512 1.5512 2.0188 2.0188 2.2419 2.2419 2.4520 2.4520 2.5056 2.5056 2.6824 2.6824 2.9103 2.9103 3.0333 3.0333 3.1617 3.1617 3.3233 3.3233 3.4718 3.4718 3.6840 3.6840 3.9092 3.9092 4.6119 4.6119 5.2083 5.2083 8.9191 8.9191 9.3548 9.3548 9.7501 9.7501 9.9946 9.9946 10.1797 10.1798 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 18086 PWs) bands (ev): -80.9664 -80.9664 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9155 -21.9155 -21.9152 -21.9152 -8.3531 -8.3531 -7.8337 -7.8337 -7.6956 -7.6956 -7.6007 -7.6007 -7.5444 -7.5444 -7.4993 -7.4993 -6.5951 -6.5951 -6.5896 -6.5896 -5.7417 -5.7417 -5.7314 -5.7314 -5.7201 -5.7201 -5.7168 -5.7168 -0.3082 -0.3082 -0.2785 -0.2785 -0.2231 -0.2231 0.1059 0.1059 0.1533 0.1533 0.4453 0.4453 0.8082 0.8082 1.0300 1.0300 1.5468 1.5468 2.0675 2.0675 2.2884 2.2884 2.3914 2.3914 2.5272 2.5272 2.7160 2.7160 2.9270 2.9270 3.0622 3.0622 3.3016 3.3016 3.3964 3.3964 3.6131 3.6131 3.7485 3.7485 3.8513 3.8513 4.9142 4.9142 5.0794 5.0794 8.5630 8.5630 9.1116 9.1116 9.6889 9.6889 9.7616 9.7616 9.8288 9.8288 10.1821 10.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 18140 PWs) bands (ev): -80.9665 -80.9665 -49.7744 -49.7744 -45.3001 -45.3001 -45.3001 -45.3001 -21.9154 -21.9154 -21.9154 -21.9154 -8.3063 -8.3063 -7.8352 -7.8352 -7.7065 -7.7065 -7.6993 -7.6993 -7.5197 -7.5197 -7.5089 -7.5089 -6.5858 -6.5858 -6.5801 -6.5801 -5.7289 -5.7289 -5.7284 -5.7284 -5.7107 -5.7107 -5.7049 -5.7049 -0.4358 -0.4358 -0.2553 -0.2553 0.0657 0.0657 0.0932 0.0932 0.1615 0.1615 0.4625 0.4625 0.9725 0.9725 1.1467 1.1467 1.5151 1.5151 1.9768 1.9768 2.2109 2.2109 2.4235 2.4235 2.4863 2.4863 2.8277 2.8277 2.8737 2.8737 2.8887 2.8887 3.0972 3.0972 3.2347 3.2347 3.4212 3.4212 3.6798 3.6798 3.7555 3.7555 4.5568 4.5568 5.1028 5.1028 9.4206 9.4206 9.9163 9.9164 10.0125 10.0126 10.0817 10.0817 10.1652 10.1653 10.5469 10.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2101 ev ! total energy = -578.67700302 Ry Harris-Foulkes estimate = -578.67700302 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -307.60247910 Ry hartree contribution = 179.39815417 Ry xc contribution = -164.33680027 Ry ewald contribution = -286.13577777 Ry smearing contrib. (-TS) = -0.00010005 Ry convergence has been achieved in 9 iterations Writing output data file Rb2PdI6.save init_run : 4.04s CPU 4.32s WALL ( 1 calls) electrons : 114.77s CPU 118.59s WALL ( 1 calls) Called by init_run: wfcinit : 3.03s CPU 3.09s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 94.37s CPU 95.03s WALL ( 10 calls) sum_band : 17.12s CPU 18.66s WALL ( 10 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.25s CPU 0.25s WALL ( 10 calls) newd : 2.91s CPU 4.64s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 273 calls) cegterg : 91.36s CPU 91.97s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.35s WALL ( 130 calls) addusdens : 2.41s CPU 3.86s WALL ( 10 calls) Called by *egterg: h_psi : 66.38s CPU 67.04s WALL ( 732 calls) s_psi : 2.84s CPU 2.83s WALL ( 732 calls) g_psi : 0.06s CPU 0.06s WALL ( 589 calls) cdiaghg : 17.32s CPU 17.40s WALL ( 706 calls) cegterg:over : 2.78s CPU 2.66s WALL ( 589 calls) cegterg:upda : 2.27s CPU 2.25s WALL ( 589 calls) cegterg:last : 0.82s CPU 0.85s WALL ( 130 calls) cdiaghg:chol : 0.56s CPU 0.67s WALL ( 706 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 706 calls) cdiaghg:para : 1.01s CPU 1.08s WALL ( 1412 calls) Called by h_psi: h_psi:vloc : 60.05s CPU 60.65s WALL ( 732 calls) h_psi:vnl : 6.22s CPU 6.29s WALL ( 732 calls) add_vuspsi : 3.20s CPU 3.26s WALL ( 732 calls) General routines calbec : 4.06s CPU 4.08s WALL ( 862 calls) fft : 0.92s CPU 0.92s WALL ( 304 calls) ffts : 0.09s CPU 0.09s WALL ( 80 calls) fftw : 67.25s CPU 67.88s WALL ( 157344 calls) interpolate : 0.26s CPU 0.26s WALL ( 80 calls) Parallel routines fft_scatter : 35.92s CPU 35.99s WALL ( 157728 calls) PWSCF : 2m 6.46s CPU 2m12.24s WALL This run was terminated on: 2:45:18 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=