Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:43 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 52 25 7 2538 835 133 Max 53 26 8 2547 859 142 Sum 1891 913 265 91531 30567 4827 bravais-lattice index = 14 lattice parameter (alat) = 7.7365 a.u. unit-cell volume = 554.7143 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 457.0000 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)= 7.736538 celldm(2)= 1.000000 celldm(3)= 1.383244 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 1.383244 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.722938 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1807346), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3614692), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1807346), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3614692), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1807346), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3614692), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1807346), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3614692), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1807346), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3614692), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1807346), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3614692), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1807346), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3614692), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1807346), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1807346), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1807346), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 91531 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 30567 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 220, 76) NL pseudopotentials 0.23 Mb ( 110, 136) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2540) G-vector shells 0.01 Mb ( 1202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 220, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 63.99730, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 7.4 secs total energy = -761.54774545 Ry Harris-Foulkes estimate = -762.86991510 Ry estimated scf accuracy < 1.57889200 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.2 total cpu time spent up to now is 11.8 secs total energy = -761.13669458 Ry Harris-Foulkes estimate = -764.30471590 Ry estimated scf accuracy < 9.40887404 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 2.8 total cpu time spent up to now is 15.8 secs total energy = -762.54745089 Ry Harris-Foulkes estimate = -762.55026656 Ry estimated scf accuracy < 0.00777462 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 4.1 total cpu time spent up to now is 21.2 secs total energy = -762.55091971 Ry Harris-Foulkes estimate = -762.55120945 Ry estimated scf accuracy < 0.00051779 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24.8 secs total energy = -762.55101265 Ry Harris-Foulkes estimate = -762.55102153 Ry estimated scf accuracy < 0.00003988 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 2.1 total cpu time spent up to now is 28.2 secs total energy = -762.55100524 Ry Harris-Foulkes estimate = -762.55102288 Ry estimated scf accuracy < 0.00005678 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -762.55101388 Ry Harris-Foulkes estimate = -762.55102148 Ry estimated scf accuracy < 0.00004170 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -762.55101744 Ry Harris-Foulkes estimate = -762.55101746 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 3.8 total cpu time spent up to now is 39.4 secs total energy = -762.55101749 Ry Harris-Foulkes estimate = -762.55101750 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 42.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3787 PWs) bands (ev): -61.4872 -61.4872 -61.4672 -61.4672 -32.1455 -32.1455 -32.0901 -32.0901 -28.3379 -28.3379 -28.2183 -28.2183 -28.1910 -28.1910 -28.1725 -28.1725 -7.8103 -7.8103 -7.7860 -7.7860 -7.7611 -7.7611 -7.7546 -7.7546 -4.8716 -4.8716 -4.8364 -4.8364 -4.8156 -4.8156 -4.7964 -4.7964 -4.7934 -4.7934 -4.7649 -4.7649 3.5230 3.5230 6.4492 6.4492 10.5302 10.5302 11.9935 11.9935 12.3473 12.3473 12.7642 12.7642 13.7978 13.7978 13.8516 13.8516 14.4179 14.4179 14.6513 14.6513 15.4633 15.4633 15.6261 15.6261 16.3227 16.3227 17.8790 17.8790 18.7328 18.7328 20.0537 20.0537 20.3318 20.3318 20.5258 20.5258 21.5804 21.5804 21.8102 21.8102 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 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 0.1807 ( 3799 PWs) bands (ev): -61.4843 -61.4843 -61.4701 -61.4701 -32.1370 -32.1370 -32.0979 -32.0979 -28.3145 -28.3145 -28.2144 -28.2144 -28.1975 -28.1975 -28.1950 -28.1950 -7.8029 -7.8029 -7.7814 -7.7814 -7.7684 -7.7684 -7.7595 -7.7595 -4.8560 -4.8560 -4.8337 -4.8337 -4.8198 -4.8198 -4.7949 -4.7949 -4.7935 -4.7935 -4.7810 -4.7810 3.8008 3.8008 5.7256 5.7256 11.4233 11.4233 12.3803 12.3803 12.5902 12.5902 13.0417 13.0417 13.8862 13.8862 13.9160 13.9160 14.0260 14.0260 14.1186 14.1186 15.0374 15.0374 15.1669 15.1669 16.9581 16.9581 16.9904 16.9904 18.8934 18.8934 19.4505 19.4505 20.1912 20.1912 20.9101 20.9101 21.3751 21.3751 23.2026 23.2026 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 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 0.0000-0.3615 ( 3806 PWs) bands (ev): -61.4772 -61.4772 -61.4772 -61.4772 -32.1171 -32.1171 -32.1171 -32.1171 -28.2568 -28.2568 -28.2568 -28.2568 -28.2048 -28.2048 -28.2047 -28.2047 -7.7856 -7.7856 -7.7856 -7.7856 -7.7705 -7.7705 -7.7705 -7.7705 -4.8274 -4.8274 -4.8274 -4.8274 -4.8188 -4.8188 -4.8188 -4.8188 -4.7934 -4.7934 -4.7934 -4.7934 4.5952 4.5952 4.5952 4.5952 12.6396 12.6396 12.6396 12.6396 13.2454 13.2454 13.2455 13.2455 13.3323 13.3323 13.3323 13.3323 14.4884 14.4884 14.4884 14.4884 14.4930 14.4930 14.4930 14.4930 16.2561 16.2561 16.2561 16.2561 19.3410 19.3410 19.3410 19.3410 20.6349 20.6349 20.6349 20.6349 22.4878 22.4878 22.4878 22.4878 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 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 0.1925-0.0000 ( 3822 PWs) bands (ev): -61.4872 -61.4872 -61.4672 -61.4672 -32.1457 -32.1457 -32.0904 -32.0904 -28.3380 -28.3380 -28.2193 -28.2193 -28.1918 -28.1918 -28.1728 -28.1728 -7.8050 -7.8050 -7.7801 -7.7801 -7.7649 -7.7649 -7.7568 -7.7568 -4.8624 -4.8624 -4.8318 -4.8318 -4.8133 -4.8133 -4.7929 -4.7929 -4.7901 -4.7901 -4.7735 -4.7735 3.8237 3.8237 6.3203 6.3203 10.9068 10.9068 12.1855 12.1855 12.5362 12.5362 12.6546 12.6546 13.4077 13.4077 13.6959 13.6959 14.0700 14.0700 14.6482 14.6482 15.4047 15.4047 15.5832 15.5832 15.9471 15.9471 17.2250 17.2250 17.7617 17.7617 18.9470 18.9470 19.9583 19.9583 21.1877 21.1877 21.6007 21.6007 23.6124 23.6124 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 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 0.1925 0.1807 ( 3813 PWs) bands (ev): -61.4843 -61.4843 -61.4701 -61.4701 -32.1372 -32.1372 -32.0982 -32.0982 -28.3146 -28.3146 -28.2153 -28.2153 -28.1978 -28.1978 -28.1958 -28.1958 -7.8001 -7.8001 -7.7756 -7.7756 -7.7726 -7.7726 -7.7580 -7.7580 -4.8536 -4.8536 -4.8269 -4.8269 -4.8181 -4.8181 -4.7965 -4.7965 -4.7887 -4.7887 -4.7797 -4.7797 4.0833 4.0833 5.7749 5.7749 11.2812 11.2812 12.4543 12.4543 12.8982 12.8982 13.0576 13.0576 13.1662 13.1662 13.6792 13.6792 13.9991 13.9991 14.3605 14.3605 14.9966 14.9966 15.1167 15.1167 16.6615 16.6615 17.0700 17.0700 17.8832 17.8832 18.5852 18.5852 19.5950 19.5950 20.6710 20.6710 22.0902 22.0902 22.8599 22.8599 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 0.0007 0.0007 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 0.1925-0.3615 ( 3796 PWs) bands (ev): -61.4772 -61.4772 -61.4772 -61.4772 -32.1173 -32.1173 -32.1173 -32.1173 -28.2570 -28.2570 -28.2570 -28.2570 -28.2056 -28.2056 -28.2056 -28.2056 -7.7876 -7.7876 -7.7876 -7.7876 -7.7652 -7.7652 -7.7652 -7.7652 -4.8344 -4.8344 -4.8344 -4.8344 -4.8114 -4.8114 -4.8114 -4.8114 -4.7856 -4.7856 -4.7856 -4.7856 4.8088 4.8088 4.8088 4.8088 12.0819 12.0819 12.0819 12.0819 13.0825 13.0825 13.0825 13.0825 13.6046 13.6046 13.6046 13.6046 14.4167 14.4167 14.4167 14.4167 14.5525 14.5525 14.5525 14.5525 16.6923 16.6923 16.6923 16.6923 18.3580 18.3580 18.3580 18.3580 19.6297 19.6297 19.6297 19.6297 22.5417 22.5417 22.5418 22.5418 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 0.0001 0.0001 0.0001 0.0001 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 0.3849-0.0000 ( 3830 PWs) bands (ev): -61.4872 -61.4872 -61.4671 -61.4671 -32.1461 -32.1461 -32.0911 -32.0911 -28.3381 -28.3381 -28.2212 -28.2212 -28.1932 -28.1932 -28.1735 -28.1735 -7.7933 -7.7933 -7.7739 -7.7739 -7.7679 -7.7679 -7.7592 -7.7592 -4.8449 -4.8449 -4.8283 -4.8283 -4.8085 -4.8085 -4.8019 -4.8019 -4.7781 -4.7781 -4.7699 -4.7699 4.6175 4.6175 6.0117 6.0117 11.3284 11.3284 11.9863 11.9863 12.4735 12.4735 12.8970 12.8970 13.0766 13.0766 13.6682 13.6682 13.8698 13.8698 14.8196 14.8196 15.0602 15.0602 15.4249 15.4249 15.5889 15.5889 15.9220 15.9220 16.8678 16.8678 17.3860 17.3860 19.5957 19.5957 21.3835 21.3835 21.6241 21.6241 22.9366 22.9366 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 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 0.3849 0.1807 ( 3825 PWs) bands (ev): -61.4843 -61.4843 -61.4700 -61.4700 -32.1377 -32.1377 -32.0988 -32.0988 -28.3148 -28.3148 -28.2172 -28.2172 -28.1984 -28.1984 -28.1973 -28.1973 -7.7924 -7.7924 -7.7794 -7.7794 -7.7644 -7.7644 -7.7577 -7.7577 -4.8471 -4.8471 -4.8257 -4.8257 -4.8090 -4.8090 -4.7999 -4.7999 -4.7826 -4.7826 -4.7670 -4.7670 4.8082 4.8082 5.8007 5.8007 11.1959 11.1959 11.7073 11.7073 12.5641 12.5641 13.0322 13.0322 13.4188 13.4188 13.8815 13.8815 14.0012 14.0012 14.5873 14.5873 14.8858 14.8858 15.0336 15.0336 15.6305 15.6305 16.3602 16.3602 17.0490 17.0490 17.4076 17.4076 19.6303 19.6303 20.6479 20.6479 21.1712 21.1712 22.2225 22.2225 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 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 0.3849-0.3615 ( 3828 PWs) bands (ev): -61.4772 -61.4772 -61.4771 -61.4771 -32.1179 -32.1179 -32.1179 -32.1179 -28.2574 -28.2574 -28.2574 -28.2574 -28.2072 -28.2072 -28.2072 -28.2072 -7.7877 -7.7877 -7.7877 -7.7877 -7.7592 -7.7592 -7.7592 -7.7592 -4.8391 -4.8391 -4.8391 -4.8391 -4.8027 -4.8027 -4.8027 -4.8027 -4.7740 -4.7740 -4.7740 -4.7740 5.2920 5.2920 5.2920 5.2920 11.2855 11.2855 11.2855 11.2855 13.0293 13.0293 13.0293 13.0293 13.6674 13.6674 13.6674 13.6674 14.3757 14.3757 14.3757 14.3757 14.6973 14.6973 14.6973 14.6973 15.9164 15.9164 15.9164 15.9164 18.1291 18.1291 18.1291 18.1291 18.9626 18.9626 18.9627 18.9627 21.9470 21.9470 21.9470 21.9470 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 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 0.0000 ( 3834 PWs) bands (ev): -61.4872 -61.4872 -61.4670 -61.4670 -32.1462 -32.1462 -32.0914 -32.0914 -28.3381 -28.3381 -28.2222 -28.2222 -28.1940 -28.1940 -28.1738 -28.1738 -7.7832 -7.7832 -7.7825 -7.7825 -7.7669 -7.7669 -7.7556 -7.7556 -4.8328 -4.8328 -4.8321 -4.8321 -4.8208 -4.8208 -4.7947 -4.7947 -4.7693 -4.7693 -4.7652 -4.7652 5.4341 5.4341 5.5505 5.5505 10.5436 10.5436 12.2423 12.2423 12.7458 12.7458 12.9151 12.9151 13.0116 13.0116 14.3525 14.3525 14.4719 14.4719 14.7569 14.7569 14.9030 14.9030 15.0826 15.0826 15.3738 15.3738 15.5620 15.5620 15.6187 15.6187 16.6688 16.6688 19.3541 19.3541 21.5804 21.5804 21.8540 21.8540 22.1556 22.1556 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1807 ( 3820 PWs) bands (ev): -61.4842 -61.4842 -61.4700 -61.4700 -32.1379 -32.1379 -32.0991 -32.0991 -28.3149 -28.3149 -28.2181 -28.2181 -28.1987 -28.1987 -28.1980 -28.1980 -7.7857 -7.7857 -7.7837 -7.7837 -7.7626 -7.7626 -7.7554 -7.7554 -4.8450 -4.8450 -4.8251 -4.8251 -4.8087 -4.8087 -4.7979 -4.7979 -4.7789 -4.7789 -4.7589 -4.7589 5.4870 5.4870 5.5763 5.5763 10.6054 10.6054 11.7822 11.7822 12.5214 12.5214 12.9997 12.9997 13.4461 13.4461 14.1016 14.1016 14.3101 14.3101 14.5978 14.5978 14.8456 14.8456 14.9785 14.9785 15.2906 15.2906 15.3867 15.3867 16.5028 16.5028 17.5353 17.5353 19.5699 19.5699 20.3348 20.3348 20.8386 20.8386 22.2723 22.2723 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 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3615 ( 3824 PWs) bands (ev): -61.4771 -61.4771 -61.4771 -61.4771 -32.1181 -32.1181 -32.1181 -32.1181 -28.2576 -28.2576 -28.2576 -28.2576 -28.2080 -28.2080 -28.2080 -28.2080 -7.7863 -7.7863 -7.7863 -7.7863 -7.7573 -7.7573 -7.7573 -7.7573 -4.8389 -4.8389 -4.8389 -4.8389 -4.8003 -4.8003 -4.8003 -4.8003 -4.7682 -4.7682 -4.7682 -4.7682 5.5720 5.5720 5.5720 5.5720 10.9507 10.9507 10.9507 10.9507 12.9941 12.9941 12.9941 12.9941 13.5928 13.5928 13.5928 13.5928 14.5170 14.5170 14.5170 14.5170 14.8137 14.8137 14.8137 14.8137 15.1272 15.1272 15.1272 15.1272 17.9471 17.9471 17.9471 17.9471 19.2507 19.2507 19.2507 19.2507 21.8599 21.8599 21.8599 21.8599 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 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 = 0.1667 0.2887-0.0000 ( 3823 PWs) bands (ev): -61.4872 -61.4872 -61.4671 -61.4671 -32.1460 -32.1460 -32.0909 -32.0909 -28.3381 -28.3381 -28.2207 -28.2207 -28.1929 -28.1929 -28.1733 -28.1733 -7.7965 -7.7965 -7.7718 -7.7718 -7.7695 -7.7695 -7.7594 -7.7594 -4.8506 -4.8506 -4.8231 -4.8231 -4.8148 -4.8148 -4.7962 -4.7962 -4.7788 -4.7788 -4.7761 -4.7761 4.3737 4.3737 6.1178 6.1178 11.5108 11.5108 12.0249 12.0249 12.4478 12.4478 12.6817 12.6817 13.2119 13.2119 13.5883 13.5883 13.6567 13.6567 14.8246 14.8246 15.0353 15.0353 15.4429 15.4429 15.5790 15.5790 16.2584 16.2584 17.3022 17.3022 18.7328 18.7328 19.1839 19.1839 20.0673 20.0673 22.5306 22.5306 23.1504 23.1504 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 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 = 0.1667 0.2887 0.1807 ( 3815 PWs) bands (ev): -61.4843 -61.4843 -61.4700 -61.4700 -32.1375 -32.1375 -32.0986 -32.0986 -28.3147 -28.3147 -28.2167 -28.2167 -28.1982 -28.1982 -28.1969 -28.1969 -7.7945 -7.7945 -7.7779 -7.7779 -7.7664 -7.7664 -7.7581 -7.7581 -4.8482 -4.8482 -4.8248 -4.8248 -4.8140 -4.8140 -4.7961 -4.7961 -4.7804 -4.7804 -4.7757 -4.7757 4.5896 4.5896 5.8159 5.8159 11.3388 11.3388 11.9592 11.9592 12.6011 12.6011 13.0090 13.0090 13.1252 13.1252 13.8101 13.8101 14.0434 14.0434 14.5846 14.5846 14.9172 14.9172 15.0515 15.0515 15.8316 15.8316 16.5466 16.5466 17.3639 17.3639 17.9307 17.9307 18.5995 18.5995 20.8119 20.8119 22.7936 22.7936 23.2661 23.2661 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 0.7628 0.7628 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 = 0.1667 0.2887-0.3615 ( 3822 PWs) bands (ev): -61.4772 -61.4772 -61.4772 -61.4772 -32.1179 -32.1179 -32.1176 -32.1176 -28.2574 -28.2574 -28.2572 -28.2572 -28.2071 -28.2071 -28.2066 -28.2066 -7.7880 -7.7880 -7.7878 -7.7878 -7.7611 -7.7611 -7.7599 -7.7599 -4.8423 -4.8423 -4.8339 -4.8339 -4.8037 -4.8037 -4.8032 -4.8032 -4.7812 -4.7812 -4.7753 -4.7753 5.1566 5.1566 5.1626 5.1626 11.5100 11.5100 11.5567 11.5567 12.9414 12.9414 12.9461 12.9461 13.6597 13.6597 13.7305 13.7305 14.3711 14.3711 14.3990 14.3990 14.6637 14.6637 14.6734 14.6734 16.5419 16.5419 16.7175 16.7175 17.0171 17.0171 17.1666 17.1666 19.2672 19.2672 19.7952 19.7952 23.1531 23.1531 23.2880 23.2880 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 0.8186 0.8186 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 = 0.1667 0.4811-0.0000 ( 3821 PWs) bands (ev): -61.4872 -61.4872 -61.4670 -61.4670 -32.1462 -32.1462 -32.0914 -32.0914 -28.3382 -28.3382 -28.2221 -28.2221 -28.1940 -28.1940 -28.1738 -28.1738 -7.7872 -7.7872 -7.7790 -7.7790 -7.7635 -7.7635 -7.7580 -7.7580 -4.8434 -4.8434 -4.8231 -4.8231 -4.8174 -4.8174 -4.7915 -4.7915 -4.7716 -4.7716 -4.7674 -4.7674 5.2038 5.2038 5.8099 5.8099 10.8944 10.8944 11.8662 11.8662 12.4268 12.4268 12.8156 12.8156 13.1986 13.1986 13.8151 13.8151 14.2848 14.2848 14.6128 14.6128 15.2002 15.2002 15.3309 15.3309 15.4202 15.4202 15.6092 15.6092 16.3118 16.3118 17.5371 17.5371 18.7624 18.7624 19.4112 19.4112 21.7349 21.7349 23.1181 23.1181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1807 ( 3822 PWs) bands (ev): -61.4842 -61.4842 -61.4700 -61.4700 -32.1379 -32.1379 -32.0991 -32.0991 -28.3149 -28.3149 -28.2180 -28.2180 -28.1987 -28.1987 -28.1981 -28.1981 -7.7875 -7.7875 -7.7814 -7.7814 -7.7618 -7.7618 -7.7567 -7.7567 -4.8454 -4.8454 -4.8244 -4.8244 -4.8092 -4.8092 -4.7922 -4.7922 -4.7781 -4.7781 -4.7654 -4.7654 5.3129 5.3129 5.7485 5.7485 10.9695 10.9695 11.6276 11.6276 12.4655 12.4655 12.8170 12.8170 13.2420 13.2420 13.9770 13.9770 14.2946 14.2946 14.6096 14.6096 14.8615 14.8615 15.1312 15.1312 15.3551 15.3551 15.8365 15.8365 16.0638 16.0638 17.7463 17.7463 18.5182 18.5182 20.2219 20.2219 22.8339 22.8339 23.2995 23.2995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3615 ( 3828 PWs) bands (ev): -61.4771 -61.4771 -61.4771 -61.4771 -32.1184 -32.1184 -32.1179 -32.1179 -28.2577 -28.2577 -28.2575 -28.2575 -28.2085 -28.2085 -28.2076 -28.2076 -7.7869 -7.7869 -7.7844 -7.7844 -7.7602 -7.7602 -7.7558 -7.7558 -4.8443 -4.8443 -4.8287 -4.8287 -4.8018 -4.8018 -4.7941 -4.7941 -4.7750 -4.7750 -4.7712 -4.7712 5.5471 5.5471 5.5618 5.5618 11.1239 11.1239 11.2447 11.2447 12.7187 12.7187 12.9000 12.9000 13.5607 13.5607 13.5695 13.5695 14.4097 14.4097 14.4168 14.4168 14.8042 14.8042 14.9136 14.9136 15.3781 15.3781 15.3981 15.3981 16.7432 16.7432 16.7583 16.7583 20.2092 20.2092 20.6080 20.6080 22.5960 22.5960 22.7474 22.7474 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 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 = 0.3333 0.5774-0.0000 ( 3831 PWs) bands (ev): -61.4871 -61.4871 -61.4671 -61.4671 -32.1464 -32.1464 -32.0916 -32.0916 -28.3382 -28.3382 -28.2226 -28.2226 -28.1944 -28.1944 -28.1740 -28.1740 -7.7860 -7.7860 -7.7805 -7.7805 -7.7604 -7.7604 -7.7580 -7.7580 -4.8470 -4.8470 -4.8201 -4.8201 -4.8194 -4.8194 -4.7766 -4.7766 -4.7751 -4.7751 -4.7682 -4.7682 5.6297 5.6297 5.6547 5.6547 10.8346 10.8346 11.4308 11.4308 12.0129 12.0129 13.0740 13.0740 13.1457 13.1457 13.6804 13.6804 14.6116 14.6116 14.9610 14.9610 15.2079 15.2079 15.4248 15.4248 15.5590 15.5590 15.5855 15.5855 16.9698 16.9698 17.1878 17.1878 17.8298 17.8298 17.9917 17.9917 21.2296 21.2296 25.0737 25.0737 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 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 = 0.3333 0.5774 0.1807 ( 3831 PWs) bands (ev): -61.4842 -61.4842 -61.4700 -61.4700 -32.1380 -32.1380 -32.0992 -32.0992 -28.3149 -28.3149 -28.2185 -28.2185 -28.1988 -28.1988 -28.1985 -28.1985 -7.7860 -7.7860 -7.7805 -7.7805 -7.7621 -7.7621 -7.7558 -7.7558 -4.8463 -4.8463 -4.8192 -4.8192 -4.8126 -4.8126 -4.7797 -4.7797 -4.7746 -4.7746 -4.7744 -4.7744 5.6493 5.6493 5.6736 5.6736 11.2098 11.2098 11.3384 11.3384 11.9327 11.9327 13.1543 13.1543 13.1878 13.1878 13.8590 13.8590 14.2882 14.2882 14.5638 14.5638 14.7949 14.7949 15.3021 15.3021 15.4990 15.4990 15.5265 15.5265 16.2606 16.2606 16.4583 16.4583 19.3327 19.3327 19.5625 19.5625 22.4563 22.4563 25.0370 25.0370 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3615 ( 3834 PWs) bands (ev): -61.4771 -61.4771 -61.4771 -61.4771 -32.1186 -32.1186 -32.1179 -32.1179 -28.2579 -28.2579 -28.2575 -28.2575 -28.2092 -28.2092 -28.2078 -28.2078 -7.7863 -7.7863 -7.7807 -7.7807 -7.7627 -7.7627 -7.7543 -7.7543 -4.8447 -4.8447 -4.8204 -4.8204 -4.8017 -4.8017 -4.7847 -4.7847 -4.7785 -4.7785 -4.7774 -4.7774 5.6694 5.6694 5.6928 5.6928 11.2442 11.2442 11.6352 11.6352 12.1999 12.1999 12.8939 12.8939 13.2500 13.2500 13.4125 13.4125 14.4542 14.4542 14.4735 14.4735 14.5269 14.5269 14.6854 14.6854 15.5916 15.5916 15.6674 15.6674 15.8765 15.8765 16.0798 16.0798 21.0813 21.0813 21.4943 21.4943 23.3356 23.3356 23.4289 23.4289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1807 ( 3813 PWs) bands (ev): -61.4843 -61.4843 -61.4701 -61.4701 -32.1372 -32.1372 -32.0982 -32.0982 -28.3146 -28.3146 -28.2153 -28.2153 -28.1978 -28.1978 -28.1958 -28.1958 -7.8001 -7.8001 -7.7756 -7.7756 -7.7726 -7.7726 -7.7580 -7.7580 -4.8536 -4.8536 -4.8269 -4.8269 -4.8181 -4.8181 -4.7965 -4.7965 -4.7887 -4.7887 -4.7797 -4.7797 4.0833 4.0833 5.7749 5.7749 11.2812 11.2812 12.4543 12.4543 12.8982 12.8982 13.0576 13.0576 13.1662 13.1662 13.6792 13.6792 13.9991 13.9991 14.3605 14.3605 14.9966 14.9966 15.1167 15.1167 16.6615 16.6615 17.0700 17.0700 17.8832 17.8832 18.5852 18.5852 19.5950 19.5950 20.6710 20.6710 22.0902 22.0902 22.8599 22.8599 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 0.0007 0.0007 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 0.3849-0.1807 ( 3825 PWs) bands (ev): -61.4843 -61.4843 -61.4700 -61.4700 -32.1377 -32.1377 -32.0988 -32.0988 -28.3148 -28.3148 -28.2172 -28.2172 -28.1984 -28.1984 -28.1973 -28.1973 -7.7924 -7.7924 -7.7794 -7.7794 -7.7644 -7.7644 -7.7577 -7.7577 -4.8471 -4.8471 -4.8257 -4.8257 -4.8090 -4.8090 -4.7999 -4.7999 -4.7826 -4.7826 -4.7670 -4.7670 4.8082 4.8082 5.8007 5.8007 11.1959 11.1959 11.7073 11.7073 12.5641 12.5641 13.0322 13.0322 13.4188 13.4188 13.8815 13.8815 14.0012 14.0012 14.5873 14.5873 14.8858 14.8858 15.0336 15.0336 15.6305 15.6305 16.3602 16.3602 17.0490 17.0490 17.4076 17.4076 19.6303 19.6303 20.6479 20.6479 21.1712 21.1712 22.2225 22.2225 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 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 =-0.1667 0.4811-0.1807 ( 3822 PWs) bands (ev): -61.4842 -61.4842 -61.4700 -61.4700 -32.1379 -32.1379 -32.0991 -32.0991 -28.3149 -28.3149 -28.2180 -28.2180 -28.1987 -28.1987 -28.1981 -28.1981 -7.7875 -7.7875 -7.7814 -7.7814 -7.7618 -7.7618 -7.7567 -7.7567 -4.8454 -4.8454 -4.8244 -4.8244 -4.8092 -4.8092 -4.7922 -4.7922 -4.7781 -4.7781 -4.7654 -4.7654 5.3129 5.3129 5.7485 5.7485 10.9695 10.9695 11.6276 11.6276 12.4655 12.4655 12.8170 12.8170 13.2420 13.2420 13.9770 13.9770 14.2946 14.2946 14.6096 14.6096 14.8615 14.8615 15.1312 15.1312 15.3551 15.3551 15.8365 15.8365 16.0638 16.0638 17.7463 17.7463 18.5182 18.5182 20.2219 20.2219 22.8339 22.8339 23.2995 23.2995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.5625 ev ! total energy = -762.55101750 Ry Harris-Foulkes estimate = -762.55101750 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -248.28339704 Ry hartree contribution = 166.09989574 Ry xc contribution = -124.31897658 Ry ewald contribution = -556.04840185 Ry smearing contrib. (-TS) = -0.00013777 Ry convergence has been achieved in 10 iterations Writing output data file BiRh.save init_run : 1.22s CPU 1.31s WALL ( 1 calls) electrons : 38.08s CPU 38.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.95s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.44s CPU 32.03s WALL ( 10 calls) sum_band : 5.60s CPU 5.67s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.99s CPU 1.02s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 504 calls) cegterg : 30.39s CPU 30.84s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.06s WALL ( 240 calls) addusdens : 0.71s CPU 0.72s WALL ( 10 calls) Called by *egterg: h_psi : 18.61s CPU 18.95s WALL ( 892 calls) s_psi : 1.44s CPU 1.42s WALL ( 892 calls) g_psi : 0.03s CPU 0.04s WALL ( 628 calls) cdiaghg : 8.08s CPU 8.22s WALL ( 868 calls) cegterg:over : 1.16s CPU 1.11s WALL ( 628 calls) cegterg:upda : 0.70s CPU 0.77s WALL ( 628 calls) cegterg:last : 0.29s CPU 0.31s WALL ( 240 calls) cdiaghg:chol : 0.41s CPU 0.49s WALL ( 868 calls) cdiaghg:inve : 0.28s CPU 0.31s WALL ( 868 calls) cdiaghg:para : 0.58s CPU 0.57s WALL ( 1736 calls) Called by h_psi: h_psi:vloc : 15.87s CPU 16.11s WALL ( 892 calls) h_psi:vnl : 2.69s CPU 2.77s WALL ( 892 calls) add_vuspsi : 1.43s CPU 1.43s WALL ( 892 calls) General routines calbec : 1.71s CPU 1.77s WALL ( 1132 calls) fft : 0.10s CPU 0.12s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 17.18s CPU 17.55s WALL ( 229876 calls) interpolate : 0.05s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 6.47s CPU 6.68s WALL ( 230285 calls) PWSCF : 42.63s CPU 44.53s WALL This run was terminated on: 14:29:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=