Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:34 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 50 50 14 1415 1415 216 Max 52 52 15 1418 1418 220 Sum 1813 1813 511 50989 50989 7799 bravais-lattice index = 14 lattice parameter (alat) = 7.9867 a.u. unit-cell volume = 360.2353 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.986695 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Li 3.00 6.94100 Li( 1.00) Rh 17.00 102.90550 Rh( 1.00) Al 3.00 26.98150 Al( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 50989 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 366, 34) NL pseudopotentials 0.32 Mb ( 183, 116) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1416) G-vector shells 0.00 Mb ( 384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 366, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.12 Mb ( 116, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 25.99037, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.5 secs total energy = -251.48429003 Ry Harris-Foulkes estimate = -251.68092261 Ry estimated scf accuracy < 0.25051662 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.5 secs total energy = -251.35364816 Ry Harris-Foulkes estimate = -251.89569372 Ry estimated scf accuracy < 1.74124435 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.2 secs total energy = -251.62133569 Ry Harris-Foulkes estimate = -251.62438458 Ry estimated scf accuracy < 0.00918345 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 2.8 total cpu time spent up to now is 26.4 secs total energy = -251.62301470 Ry Harris-Foulkes estimate = -251.62302082 Ry estimated scf accuracy < 0.00002114 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-08, avg # of iterations = 4.7 total cpu time spent up to now is 32.7 secs total energy = -251.62305055 Ry Harris-Foulkes estimate = -251.62305308 Ry estimated scf accuracy < 0.00000691 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 1.9 total cpu time spent up to now is 36.5 secs total energy = -251.62305133 Ry Harris-Foulkes estimate = -251.62305135 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.7 total cpu time spent up to now is 41.8 secs total energy = -251.62305136 Ry Harris-Foulkes estimate = -251.62305136 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 45.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -66.9191 -66.9191 -37.5376 -37.5376 -34.4887 -34.4887 -33.6412 -33.6412 -33.6412 -33.6412 1.7606 1.7606 7.3668 7.3668 7.3668 7.3668 7.5112 7.5112 8.7962 8.7962 8.7962 8.7962 13.5775 13.5775 13.7151 13.7151 13.7151 13.7151 13.9325 13.9325 15.9566 15.9566 15.9566 15.9567 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 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 0.1750 ( 6360 PWs) bands (ev): -66.9191 -66.9191 -37.5378 -37.5378 -34.4888 -34.4888 -33.6416 -33.6416 -33.6413 -33.6413 2.0060 2.0060 7.1133 7.1133 7.4352 7.4352 7.5656 7.5656 8.6882 8.6882 8.7306 8.7306 12.3116 12.3116 13.6159 13.6159 13.6760 13.6760 14.1992 14.1992 15.5840 15.5840 15.6680 15.6680 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 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 0.3499 ( 6357 PWs) bands (ev): -66.9190 -66.9190 -37.5384 -37.5384 -34.4889 -34.4889 -33.6427 -33.6427 -33.6416 -33.6416 2.7070 2.7070 6.3940 6.3940 7.5086 7.5086 7.6912 7.6912 8.6367 8.6367 8.7675 8.7675 10.3863 10.3863 13.0961 13.0961 13.2005 13.2005 14.6642 14.6642 14.9884 14.9884 15.0234 15.0234 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 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 0.5249 ( 6354 PWs) bands (ev): -66.9190 -66.9190 -37.5388 -37.5388 -34.4889 -34.4889 -33.6435 -33.6435 -33.6419 -33.6419 3.6764 3.6764 5.4533 5.4533 7.4724 7.4724 7.6593 7.6593 8.8332 8.8332 9.0341 9.0341 9.2647 9.2647 12.3234 12.3234 12.4676 12.4676 14.8017 14.8017 14.8751 14.8751 14.9290 14.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6360 PWs) bands (ev): -66.9191 -66.9191 -37.5378 -37.5378 -34.4888 -34.4888 -33.6416 -33.6416 -33.6413 -33.6413 2.0060 2.0060 7.1133 7.1133 7.4352 7.4352 7.5656 7.5656 8.6882 8.6882 8.7306 8.7306 12.3116 12.3116 13.6159 13.6159 13.6760 13.6760 14.1992 14.1992 15.5840 15.5840 15.6680 15.6680 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 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 0.1650 0.1166 ( 6346 PWs) bands (ev): -66.9191 -66.9191 -37.5379 -37.5379 -34.4887 -34.4887 -33.6417 -33.6417 -33.6415 -33.6415 2.0896 2.0896 7.1133 7.1133 7.4504 7.4504 7.5609 7.5609 8.4477 8.4477 8.8865 8.8865 12.5769 12.5769 12.7145 12.7145 13.8913 13.8913 13.9783 13.9783 14.6501 14.6501 16.1763 16.1777 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 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 0.1650 0.2916 ( 6355 PWs) bands (ev): -66.9190 -66.9190 -37.5384 -37.5384 -34.4887 -34.4887 -33.6425 -33.6425 -33.6418 -33.6418 2.6467 2.6467 6.6263 6.6263 7.5394 7.5394 7.7033 7.7033 8.2544 8.2544 8.9532 8.9532 10.8908 10.8908 11.9716 11.9716 13.1082 13.1082 14.2810 14.2810 15.0630 15.0630 16.2083 16.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6362 PWs) bands (ev): -66.9190 -66.9190 -37.5388 -37.5388 -34.4888 -34.4888 -33.6435 -33.6435 -33.6422 -33.6422 3.5743 3.5743 5.8204 5.8204 7.4539 7.4539 7.7091 7.7091 8.5815 8.5815 9.0464 9.0464 9.3679 9.3679 11.5756 11.5756 12.0359 12.0359 14.4490 14.4490 15.7895 15.7895 16.0476 16.0476 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6371 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4888 -34.4888 -33.6437 -33.6437 -33.6423 -33.6423 4.1451 4.1451 5.2879 5.2879 7.3558 7.3558 7.7273 7.7273 8.7178 8.7178 8.9400 8.9400 9.1915 9.1915 11.2526 11.2526 11.9431 11.9431 14.5829 14.5829 15.5165 15.5165 16.0805 16.0805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6360 PWs) bands (ev): -66.9190 -66.9190 -37.5387 -37.5387 -34.4888 -34.4888 -33.6431 -33.6431 -33.6420 -33.6420 3.2327 3.2327 6.0947 6.0947 7.3826 7.3826 7.8358 7.8358 8.4159 8.4159 9.0415 9.0415 9.8086 9.8086 11.2638 11.2638 13.0728 13.0728 14.7777 14.7777 15.3990 15.3990 15.6102 15.6102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6347 PWs) bands (ev): -66.9190 -66.9190 -37.5382 -37.5382 -34.4888 -34.4888 -33.6422 -33.6422 -33.6416 -33.6416 2.4071 2.4071 6.7699 6.7699 7.4430 7.4430 7.7171 7.7171 8.4087 8.4087 8.8594 8.8594 11.5158 11.5158 11.8647 11.8647 14.5361 14.5361 14.7537 14.7537 14.9452 14.9452 15.1798 15.1798 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6357 PWs) bands (ev): -66.9190 -66.9190 -37.5384 -37.5384 -34.4889 -34.4889 -33.6427 -33.6427 -33.6416 -33.6416 2.7070 2.7070 6.3940 6.3940 7.5086 7.5086 7.6912 7.6912 8.6367 8.6367 8.7675 8.7675 10.3863 10.3863 13.0961 13.0961 13.2005 13.2005 14.6642 14.6642 14.9884 14.9884 15.0234 15.0234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6355 PWs) bands (ev): -66.9190 -66.9190 -37.5384 -37.5384 -34.4887 -34.4887 -33.6425 -33.6425 -33.6418 -33.6418 2.6467 2.6467 6.6263 6.6263 7.5394 7.5394 7.7033 7.7033 8.2544 8.2544 8.9532 8.9532 10.8908 10.8908 11.9716 11.9716 13.1082 13.1082 14.2810 14.2810 15.0630 15.0630 16.2083 16.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6354 PWs) bands (ev): -66.9190 -66.9190 -37.5386 -37.5386 -34.4885 -34.4885 -33.6431 -33.6431 -33.6423 -33.6423 3.0543 3.0543 6.5636 6.5636 7.6000 7.6000 7.8477 7.8477 7.8786 7.8786 9.1038 9.1038 10.9001 10.9001 11.0601 11.0601 11.4393 11.4393 14.0536 14.0536 14.7970 14.7970 17.5027 17.5027 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 0.5709 0.5709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6342 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4884 -34.4884 -33.6439 -33.6439 -33.6426 -33.6426 3.8707 3.8707 6.1514 6.1514 7.1587 7.1587 8.0126 8.0126 8.2489 8.2489 9.1360 9.1360 9.4375 9.4375 10.4820 10.4820 10.9367 10.9367 14.2956 14.2956 15.4454 15.4454 17.4453 17.4454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6366 PWs) bands (ev): -66.9190 -66.9190 -37.5392 -37.5392 -34.4884 -34.4884 -33.6442 -33.6442 -33.6429 -33.6429 4.8068 4.8068 5.4536 5.4536 6.8552 6.8552 8.0544 8.0544 8.2438 8.2438 8.8255 8.8255 9.1962 9.1962 10.3878 10.3878 10.8998 10.8998 14.4959 14.4959 16.7510 16.7510 16.9444 16.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6379 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4886 -34.4886 -33.6437 -33.6437 -33.6427 -33.6427 4.1484 4.1484 5.7563 5.7563 7.0232 7.0232 8.1077 8.1077 8.3477 8.3477 8.6312 8.6312 9.7542 9.7542 9.9970 9.9970 11.9201 11.9201 14.6359 14.6359 16.6040 16.6040 16.8113 16.8113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6360 PWs) bands (ev): -66.9190 -66.9190 -37.5387 -37.5387 -34.4888 -34.4888 -33.6431 -33.6431 -33.6420 -33.6420 3.2327 3.2327 6.0947 6.0947 7.3826 7.3826 7.8358 7.8358 8.4159 8.4159 9.0415 9.0415 9.8086 9.8086 11.2638 11.2638 13.0728 13.0728 14.7777 14.7777 15.3990 15.3990 15.6102 15.6102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6354 PWs) bands (ev): -66.9190 -66.9190 -37.5388 -37.5388 -34.4889 -34.4889 -33.6435 -33.6435 -33.6419 -33.6419 3.6764 3.6764 5.4533 5.4533 7.4724 7.4724 7.6593 7.6593 8.8332 8.8332 9.0341 9.0341 9.2647 9.2647 12.3234 12.3234 12.4676 12.4676 14.8017 14.8017 14.8751 14.8751 14.9290 14.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6362 PWs) bands (ev): -66.9190 -66.9190 -37.5388 -37.5388 -34.4888 -34.4888 -33.6435 -33.6435 -33.6422 -33.6422 3.5743 3.5743 5.8204 5.8204 7.4539 7.4539 7.7091 7.7091 8.5815 8.5815 9.0464 9.0464 9.3679 9.3679 11.5756 11.5756 12.0359 12.0359 14.4490 14.4490 15.7895 15.7895 16.0476 16.0476 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6342 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4884 -34.4884 -33.6439 -33.6439 -33.6426 -33.6426 3.8707 3.8707 6.1514 6.1514 7.1587 7.1587 8.0126 8.0126 8.2489 8.2489 9.1360 9.1360 9.4375 9.4375 10.4820 10.4820 10.9367 10.9367 14.2956 14.2956 15.4454 15.4454 17.4453 17.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6366 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4881 -34.4881 -33.6446 -33.6446 -33.6429 -33.6429 4.5237 4.5237 6.1877 6.1877 6.4791 6.4791 8.4308 8.4308 8.5382 8.5382 9.2846 9.2846 9.4408 9.4408 9.6307 9.6307 9.6716 9.6716 14.1051 14.1051 15.1627 15.1627 19.2199 19.2199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6367 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4882 -34.4882 -33.6447 -33.6447 -33.6430 -33.6430 5.1557 5.1557 5.8991 5.8991 6.1535 6.1535 8.3408 8.3408 8.6191 8.6191 8.8141 8.8141 9.0379 9.0379 9.9299 9.9299 9.9416 9.9416 14.3010 14.3010 15.5434 15.5434 18.2978 18.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6366 PWs) bands (ev): -66.9190 -66.9190 -37.5392 -37.5392 -34.4884 -34.4884 -33.6442 -33.6442 -33.6429 -33.6429 4.8068 4.8068 5.4536 5.4536 6.8552 6.8552 8.0544 8.0544 8.2438 8.2438 8.8255 8.8255 9.1962 9.1962 10.3878 10.3878 10.8998 10.8998 14.4959 14.4959 16.7510 16.7510 16.9444 16.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6371 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4888 -34.4888 -33.6437 -33.6437 -33.6423 -33.6423 4.1451 4.1451 5.2879 5.2879 7.3558 7.3558 7.7273 7.7273 8.7178 8.7178 8.9400 8.9400 9.1915 9.1915 11.2526 11.2526 11.9431 11.9431 14.5829 14.5829 15.5165 15.5165 16.0805 16.0805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6355 PWs) bands (ev): -66.9190 -66.9190 -37.5384 -37.5384 -34.4887 -34.4887 -33.6425 -33.6425 -33.6418 -33.6418 2.6467 2.6467 6.6263 6.6263 7.5394 7.5394 7.7033 7.7033 8.2544 8.2544 8.9532 8.9532 10.8908 10.8908 11.9716 11.9716 13.1082 13.1082 14.2810 14.2810 15.0630 15.0630 16.2083 16.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6347 PWs) bands (ev): -66.9190 -66.9190 -37.5382 -37.5382 -34.4888 -34.4888 -33.6422 -33.6422 -33.6416 -33.6416 2.4071 2.4071 6.7699 6.7699 7.4430 7.4430 7.7171 7.7171 8.4087 8.4087 8.8594 8.8594 11.5158 11.5158 11.8647 11.8647 14.5361 14.5361 14.7537 14.7537 14.9452 14.9452 15.1798 15.1798 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6353 PWs) bands (ev): -66.9190 -66.9190 -37.5387 -37.5387 -34.4886 -34.4886 -33.6433 -33.6433 -33.6423 -33.6423 3.3362 3.3362 6.2516 6.2516 7.3673 7.3673 8.0031 8.0031 8.0836 8.0836 9.0910 9.0910 9.9860 9.9860 10.6487 10.6487 12.2741 12.2741 14.8037 14.8037 15.6287 15.6287 15.8628 15.8628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6358 PWs) bands (ev): -66.9190 -66.9190 -37.5391 -37.5391 -34.4886 -34.4886 -33.6439 -33.6439 -33.6427 -33.6427 4.3236 4.3236 5.6223 5.6223 7.1667 7.1667 7.7957 7.7957 8.4118 8.4118 8.8612 8.8612 9.3217 9.3217 10.3447 10.3447 11.5047 11.5047 15.0773 15.0773 15.5420 15.5420 17.0157 17.0157 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 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6362 PWs) bands (ev): -66.9190 -66.9190 -37.5388 -37.5388 -34.4888 -34.4888 -33.6435 -33.6435 -33.6422 -33.6422 3.5743 3.5743 5.8204 5.8204 7.4539 7.4539 7.7091 7.7091 8.5815 8.5815 9.0464 9.0464 9.3679 9.3679 11.5756 11.5756 12.0359 12.0359 14.4490 14.4490 15.7895 15.7895 16.0476 16.0476 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6360 PWs) bands (ev): -66.9190 -66.9190 -37.5387 -37.5387 -34.4888 -34.4888 -33.6431 -33.6431 -33.6420 -33.6420 3.2327 3.2327 6.0947 6.0947 7.3826 7.3826 7.8358 7.8358 8.4159 8.4159 9.0415 9.0415 9.8086 9.8086 11.2638 11.2638 13.0728 13.0728 14.7777 14.7777 15.3990 15.3990 15.6102 15.6102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6353 PWs) bands (ev): -66.9190 -66.9190 -37.5387 -37.5387 -34.4886 -34.4886 -33.6433 -33.6433 -33.6423 -33.6423 3.3362 3.3362 6.2516 6.2516 7.3673 7.3673 8.0031 8.0031 8.0836 8.0836 9.0910 9.0910 9.9860 9.9860 10.6487 10.6487 12.2741 12.2741 14.8037 14.8037 15.6287 15.6287 15.8628 15.8628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6342 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4884 -34.4884 -33.6439 -33.6439 -33.6426 -33.6426 3.8707 3.8707 6.1514 6.1514 7.1587 7.1587 8.0126 8.0126 8.2489 8.2489 9.1360 9.1360 9.4375 9.4375 10.4820 10.4820 10.9367 10.9367 14.2956 14.2956 15.4454 15.4454 17.4453 17.4454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6370 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4883 -34.4883 -33.6444 -33.6444 -33.6430 -33.6430 4.7359 4.7359 5.9170 5.9170 6.6817 6.6817 7.7691 7.7691 8.5808 8.5808 8.8967 8.8967 9.4192 9.4192 9.5397 9.5397 10.7526 10.7526 14.6476 14.6476 15.7838 15.7838 17.0531 17.0531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6383 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4884 -34.4884 -33.6443 -33.6443 -33.6431 -33.6431 5.2962 5.2962 5.4515 5.4515 6.6969 6.6969 7.3692 7.3692 8.6758 8.6758 8.8069 8.8069 9.2740 9.2740 9.6985 9.6985 10.9563 10.9563 15.0792 15.0792 16.2913 16.2913 16.7721 16.7721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6358 PWs) bands (ev): -66.9190 -66.9190 -37.5391 -37.5391 -34.4886 -34.4886 -33.6439 -33.6439 -33.6427 -33.6427 4.3236 4.3236 5.6223 5.6223 7.1667 7.1667 7.7957 7.7957 8.4118 8.4118 8.8612 8.8612 9.3217 9.3217 10.3447 10.3447 11.5047 11.5047 15.0773 15.0773 15.5420 15.5420 17.0157 17.0157 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 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6371 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4888 -34.4888 -33.6437 -33.6437 -33.6423 -33.6423 4.1451 4.1451 5.2879 5.2879 7.3558 7.3558 7.7273 7.7273 8.7178 8.7178 8.9400 8.9400 9.1915 9.1915 11.2526 11.2526 11.9431 11.9431 14.5829 14.5829 15.5165 15.5165 16.0805 16.0805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6358 PWs) bands (ev): -66.9190 -66.9190 -37.5391 -37.5391 -34.4886 -34.4886 -33.6439 -33.6439 -33.6427 -33.6427 4.3236 4.3236 5.6223 5.6223 7.1667 7.1667 7.7957 7.7957 8.4118 8.4118 8.8612 8.8612 9.3217 9.3217 10.3447 10.3447 11.5047 11.5047 15.0773 15.0773 15.5420 15.5420 17.0157 17.0157 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 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6370 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4883 -34.4883 -33.6444 -33.6444 -33.6430 -33.6430 4.7359 4.7359 5.9170 5.9170 6.6817 6.6817 7.7691 7.7691 8.5808 8.5808 8.8967 8.8967 9.4192 9.4192 9.5397 9.5397 10.7526 10.7526 14.6476 14.6476 15.7838 15.7838 17.0531 17.0531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6367 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4882 -34.4882 -33.6447 -33.6447 -33.6430 -33.6430 5.1557 5.1557 5.8991 5.8991 6.1535 6.1535 8.3408 8.3408 8.6191 8.6191 8.8141 8.8141 9.0379 9.0379 9.9299 9.9299 9.9416 9.9416 14.3010 14.3010 15.5434 15.5434 18.2978 18.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6366 PWs) bands (ev): -66.9190 -66.9190 -37.5392 -37.5392 -34.4884 -34.4884 -33.6442 -33.6442 -33.6429 -33.6429 4.8068 4.8068 5.4536 5.4536 6.8552 6.8552 8.0544 8.0544 8.2438 8.2438 8.8255 8.8255 9.1962 9.1962 10.3878 10.3878 10.8998 10.8998 14.4959 14.4959 16.7510 16.7510 16.9444 16.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6358 PWs) bands (ev): -66.9190 -66.9190 -37.5391 -37.5391 -34.4886 -34.4886 -33.6439 -33.6439 -33.6427 -33.6427 4.3236 4.3236 5.6223 5.6223 7.1667 7.1667 7.7957 7.7957 8.4118 8.4118 8.8612 8.8612 9.3217 9.3217 10.3447 10.3447 11.5047 11.5047 15.0773 15.0773 15.5420 15.5420 17.0157 17.0157 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 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6379 PWs) bands (ev): -66.9190 -66.9190 -37.5390 -37.5390 -34.4886 -34.4886 -33.6437 -33.6437 -33.6427 -33.6427 4.1484 4.1484 5.7563 5.7563 7.0232 7.0232 8.1077 8.1077 8.3477 8.3477 8.6312 8.6312 9.7542 9.7542 9.9970 9.9970 11.9201 11.9201 14.6359 14.6359 16.6040 16.6040 16.8113 16.8113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6383 PWs) bands (ev): -66.9189 -66.9189 -37.5392 -37.5392 -34.4884 -34.4884 -33.6443 -33.6443 -33.6431 -33.6431 5.2962 5.2962 5.4515 5.4515 6.6969 6.6969 7.3692 7.3692 8.6758 8.6758 8.8069 8.8069 9.2740 9.2740 9.6985 9.6985 10.9563 10.9563 15.0792 15.0792 16.2913 16.2913 16.7721 16.7721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4432 ev ! total energy = -251.62305136 Ry Harris-Foulkes estimate = -251.62305136 Ry estimated scf accuracy < 2.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -131.04615304 Ry hartree contribution = 75.07751488 Ry xc contribution = -38.76495909 Ry ewald contribution = -156.88941137 Ry smearing contrib. (-TS) = -0.00004274 Ry convergence has been achieved in 8 iterations Writing output data file LiAl2Rh.save init_run : 1.82s CPU 1.91s WALL ( 1 calls) electrons : 40.76s CPU 41.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.63s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.96s CPU 34.43s WALL ( 9 calls) sum_band : 6.26s CPU 6.35s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.51s CPU 0.54s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 836 calls) cegterg : 31.80s CPU 32.08s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.23s WALL ( 396 calls) addusdens : 0.33s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 25.00s CPU 25.19s WALL ( 1572 calls) s_psi : 0.86s CPU 0.89s WALL ( 1572 calls) g_psi : 0.06s CPU 0.05s WALL ( 1132 calls) cdiaghg : 4.89s CPU 4.95s WALL ( 1484 calls) cegterg:over : 0.69s CPU 0.73s WALL ( 1132 calls) cegterg:upda : 0.63s CPU 0.68s WALL ( 1132 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 397 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 1484 calls) cdiaghg:inve : 0.15s CPU 0.12s WALL ( 1484 calls) cdiaghg:para : 0.35s CPU 0.32s WALL ( 2968 calls) Called by h_psi: h_psi:vloc : 22.83s CPU 23.03s WALL ( 1572 calls) h_psi:vnl : 2.09s CPU 2.10s WALL ( 1572 calls) add_vuspsi : 0.99s CPU 1.07s WALL ( 1572 calls) General routines calbec : 1.37s CPU 1.33s WALL ( 1968 calls) fft : 0.06s CPU 0.05s WALL ( 173 calls) fftw : 25.56s CPU 25.90s WALL ( 175448 calls) Parallel routines fft_scatter : 7.93s CPU 8.20s WALL ( 175621 calls) PWSCF : 46.23s CPU 50.54s WALL This run was terminated on: 18:29:24 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=