Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:20: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 66 27 7 3582 937 137 Max 68 28 8 3589 962 144 Sum 4777 1969 559 257961 68523 10113 bravais-lattice index = 14 lattice parameter (alat) = 12.9325 a.u. unit-cell volume = 1800.3238 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 12.932529 celldm(2)= 1.000000 celldm(3)= 0.961102 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.961102 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.040472 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 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 ) ( 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= 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 0.2601180), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5202360), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2601180), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5202360), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2601180), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5202360), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2601180), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5202360), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2601180), 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 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 257961 G-vectors FFT dimensions: ( 90, 90, 81) Smooth grid: 68523 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 248, 122) NL pseudopotentials 0.58 Mb ( 124, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3584) G-vector shells 0.01 Mb ( 1773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 248, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 101.95374, renormalised to 102.00000 Starting wfc are 158 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.70E-05, avg # of iterations = 11.0 total cpu time spent up to now is 25.8 secs total energy = -816.13697331 Ry Harris-Foulkes estimate = -816.21672541 Ry estimated scf accuracy < 0.11926248 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.8 total cpu time spent up to now is 34.8 secs total energy = -816.16282622 Ry Harris-Foulkes estimate = -816.20389444 Ry estimated scf accuracy < 0.07216195 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42.6 secs total energy = -816.18236154 Ry Harris-Foulkes estimate = -816.18642903 Ry estimated scf accuracy < 0.00903240 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-06, avg # of iterations = 3.7 total cpu time spent up to now is 50.7 secs total energy = -816.18447709 Ry Harris-Foulkes estimate = -816.18470697 Ry estimated scf accuracy < 0.00058333 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 5.2 total cpu time spent up to now is 61.7 secs total energy = -816.18481318 Ry Harris-Foulkes estimate = -816.18497197 Ry estimated scf accuracy < 0.00035843 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 68.0 secs total energy = -816.18488797 Ry Harris-Foulkes estimate = -816.18491055 Ry estimated scf accuracy < 0.00004811 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.6 secs total energy = -816.18489989 Ry Harris-Foulkes estimate = -816.18490289 Ry estimated scf accuracy < 0.00000538 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 4.0 total cpu time spent up to now is 83.8 secs total energy = -816.18490132 Ry Harris-Foulkes estimate = -816.18490145 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 4.3 total cpu time spent up to now is 95.1 secs total energy = -816.18490159 Ry Harris-Foulkes estimate = -816.18490165 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs total energy = -816.18490160 Ry Harris-Foulkes estimate = -816.18490161 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 4.1 total cpu time spent up to now is 111.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8575 PWs) bands (ev): -18.6838 -18.6838 -18.6697 -18.6697 -3.4861 -3.4861 -3.4127 -3.4127 -2.6567 -2.6567 -2.6330 -2.6330 -2.5669 -2.5669 -2.5364 -2.5364 0.5637 0.5637 0.6918 0.6918 0.7001 0.7001 0.7238 0.7238 0.7382 0.7382 0.7411 0.7411 0.7511 0.7511 0.7690 0.7690 0.7795 0.7795 0.8068 0.8068 0.8176 0.8176 0.8711 0.8711 0.8816 0.8816 0.9253 0.9253 1.2316 1.2316 2.3007 2.3007 2.3776 2.3776 2.3914 2.3914 2.4284 2.4284 2.4631 2.4631 2.5413 2.5413 2.5456 2.5456 2.6057 2.6057 2.6251 2.6251 2.6524 2.6524 2.7488 2.7488 2.8074 2.8074 2.8406 2.8406 2.9016 2.9016 2.9128 2.9128 3.1113 3.1113 3.1204 3.1204 3.2078 3.2078 3.2618 3.2618 3.3932 3.3932 3.4200 3.4200 4.8379 4.8379 5.3716 5.3716 5.7723 5.7723 5.9058 5.9058 6.9532 6.9532 6.9606 6.9606 7.9590 7.9590 8.5294 8.5294 9.6524 9.6524 9.7477 9.7477 9.9681 9.9681 10.1698 10.1698 11.5362 11.5362 11.5414 11.5414 12.2672 12.2672 13.1886 13.1886 13.2479 13.2479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2601 ( 8600 PWs) bands (ev): -18.6837 -18.6837 -18.6698 -18.6698 -3.4853 -3.4853 -3.4177 -3.4177 -2.6548 -2.6548 -2.6333 -2.6333 -2.5814 -2.5814 -2.5341 -2.5341 0.5893 0.5893 0.6842 0.6842 0.7094 0.7094 0.7262 0.7262 0.7315 0.7315 0.7431 0.7431 0.7573 0.7573 0.7578 0.7578 0.7788 0.7788 0.8089 0.8089 0.8149 0.8149 0.8571 0.8571 0.8902 0.8902 0.9023 0.9023 1.4518 1.4518 2.2770 2.2770 2.3635 2.3635 2.3733 2.3733 2.4047 2.4047 2.4333 2.4333 2.4448 2.4448 2.5514 2.5514 2.5980 2.5980 2.6370 2.6370 2.7115 2.7115 2.7530 2.7530 2.7652 2.7652 2.8213 2.8213 2.9539 2.9539 3.0320 3.0320 3.0892 3.0892 3.1156 3.1156 3.2258 3.2258 3.2740 3.2740 3.3646 3.3646 3.4007 3.4007 4.0515 4.0515 5.9538 5.9538 6.0681 6.0681 6.0811 6.0811 6.7982 6.7982 6.8231 6.8231 7.7439 7.7439 8.9853 8.9853 9.0246 9.0246 9.1800 9.1800 10.0148 10.0148 10.3435 10.3435 11.7906 11.7906 12.6336 12.6336 12.6795 12.6796 13.0337 13.0337 13.5250 13.5626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9258 0.9258 0.4098 0.4098 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 0.0000-0.5202 ( 8570 PWs) bands (ev): -18.6835 -18.6835 -18.6698 -18.6698 -3.4843 -3.4843 -3.4229 -3.4229 -2.6529 -2.6529 -2.6327 -2.6327 -2.5962 -2.5962 -2.5318 -2.5318 0.6059 0.6059 0.6772 0.6772 0.7176 0.7176 0.7234 0.7234 0.7378 0.7378 0.7385 0.7385 0.7541 0.7541 0.7678 0.7678 0.7826 0.7826 0.7896 0.7896 0.8247 0.8247 0.8437 0.8437 0.8820 0.8820 0.8943 0.8943 1.7810 1.7810 2.2426 2.2426 2.2810 2.2810 2.3552 2.3552 2.4056 2.4056 2.4219 2.4219 2.4263 2.4263 2.5317 2.5317 2.5591 2.5591 2.6647 2.6647 2.6958 2.6958 2.7488 2.7488 2.7655 2.7655 2.9299 2.9299 2.9767 2.9767 3.0398 3.0398 3.0945 3.0945 3.1231 3.1231 3.2289 3.2289 3.2959 3.2959 3.3304 3.3304 3.3770 3.3770 3.4632 3.4632 6.3136 6.3136 6.4095 6.4095 6.4750 6.4750 6.5635 6.5635 6.5832 6.5832 7.7001 7.7001 8.5134 8.5134 8.5988 8.5988 9.3994 9.3994 10.0696 10.0696 10.4068 10.4068 11.4750 11.4750 12.8941 12.8941 13.9295 13.9295 13.9368 13.9368 14.1524 14.1524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 8571 PWs) bands (ev): -18.6820 -18.6820 -18.6714 -18.6714 -3.4810 -3.4810 -3.4278 -3.4278 -2.6626 -2.6626 -2.6338 -2.6338 -2.5681 -2.5681 -2.5449 -2.5449 0.6384 0.6384 0.7012 0.7012 0.7189 0.7189 0.7304 0.7304 0.7429 0.7429 0.7567 0.7567 0.7749 0.7749 0.7955 0.7955 0.8057 0.8057 0.8308 0.8308 0.8457 0.8457 0.8685 0.8685 0.8845 0.8845 0.9542 0.9542 1.4624 1.4624 2.2753 2.2753 2.3547 2.3547 2.3743 2.3743 2.4306 2.4306 2.4720 2.4720 2.5425 2.5425 2.5625 2.5625 2.5742 2.5742 2.6079 2.6079 2.6396 2.6396 2.6991 2.6991 2.7831 2.7831 2.8266 2.8266 2.9068 2.9068 2.9735 2.9735 3.0304 3.0304 3.1093 3.1093 3.1664 3.1664 3.2355 3.2355 3.3205 3.3205 3.3491 3.3491 4.2772 4.2772 4.9130 4.9130 5.5114 5.5114 6.0218 6.0218 6.6174 6.6174 7.4910 7.4910 8.8585 8.8585 9.3909 9.3909 9.5365 9.5365 9.8342 9.8342 9.9869 9.9869 10.1409 10.1409 11.2911 11.2911 12.0838 12.0838 12.6956 12.6956 12.7743 12.7743 13.4250 13.4250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2601 ( 8586 PWs) bands (ev): -18.6818 -18.6818 -18.6715 -18.6715 -3.4808 -3.4808 -3.4313 -3.4313 -2.6635 -2.6635 -2.6366 -2.6366 -2.5726 -2.5726 -2.5440 -2.5440 0.6486 0.6486 0.7047 0.7047 0.7154 0.7154 0.7270 0.7270 0.7361 0.7361 0.7596 0.7596 0.7759 0.7759 0.7929 0.7929 0.8141 0.8141 0.8336 0.8336 0.8377 0.8377 0.8682 0.8682 0.8838 0.8838 0.9276 0.9276 1.6599 1.6599 2.2645 2.2645 2.3209 2.3209 2.3473 2.3473 2.4066 2.4066 2.4269 2.4269 2.4632 2.4632 2.5444 2.5444 2.5847 2.5847 2.6178 2.6178 2.6743 2.6743 2.7652 2.7652 2.8031 2.8031 2.8568 2.8568 2.8976 2.8976 2.9813 2.9813 3.0858 3.0858 3.1236 3.1236 3.1639 3.1639 3.2368 3.2368 3.2865 3.2865 3.3416 3.3416 4.2409 4.2409 4.7749 4.7749 5.3271 5.3271 5.6264 5.6264 7.4350 7.4350 7.6280 7.6280 8.5386 8.5386 9.0172 9.0172 9.0693 9.0693 9.8678 9.8678 10.3861 10.3861 10.5781 10.5781 11.2596 11.2596 12.6721 12.6721 12.9062 12.9062 13.3281 13.3281 13.4747 13.4747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5448 0.5448 0.0253 0.0253 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 0.2887-0.5202 ( 8558 PWs) bands (ev): -18.6817 -18.6817 -18.6715 -18.6715 -3.4806 -3.4806 -3.4350 -3.4350 -2.6668 -2.6668 -2.6368 -2.6368 -2.5781 -2.5781 -2.5417 -2.5417 0.6590 0.6590 0.7018 0.7018 0.7072 0.7072 0.7267 0.7267 0.7395 0.7395 0.7585 0.7585 0.7751 0.7751 0.7956 0.7956 0.8251 0.8251 0.8322 0.8322 0.8370 0.8370 0.8534 0.8534 0.8857 0.8857 0.9066 0.9066 1.9421 1.9421 2.2249 2.2249 2.2666 2.2666 2.3082 2.3082 2.3676 2.3676 2.4267 2.4267 2.4505 2.4505 2.5237 2.5237 2.5804 2.5804 2.6054 2.6054 2.7061 2.7061 2.7611 2.7611 2.8484 2.8484 2.9119 2.9119 2.9579 2.9579 3.0415 3.0415 3.0740 3.0740 3.1404 3.1404 3.1715 3.1715 3.2107 3.2107 3.2717 3.2717 3.3096 3.3096 3.7245 3.7245 4.8308 4.8308 5.4428 5.4428 5.8774 5.8774 6.9015 6.9015 7.9010 7.9010 8.1420 8.1420 9.1522 9.1522 9.2959 9.2959 9.6846 9.6846 10.4389 10.4389 10.7628 10.7628 12.1843 12.1843 12.7471 12.7471 13.0169 13.0169 13.4630 13.4630 13.7974 13.7974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8566 PWs) bands (ev): -18.6790 -18.6790 -18.6743 -18.6743 -3.4695 -3.4695 -3.4497 -3.4497 -2.6638 -2.6638 -2.6432 -2.6432 -2.5748 -2.5748 -2.5425 -2.5425 0.6516 0.6516 0.7229 0.7229 0.7327 0.7327 0.7379 0.7379 0.7628 0.7628 0.7802 0.7802 0.7847 0.7847 0.8209 0.8209 0.8316 0.8316 0.8462 0.8462 0.8848 0.8848 0.9062 0.9062 0.9379 0.9379 0.9406 0.9406 1.8664 1.8664 2.2621 2.2621 2.2652 2.2652 2.3755 2.3755 2.3854 2.3854 2.4666 2.4666 2.4953 2.4953 2.5297 2.5297 2.5753 2.5753 2.6238 2.6238 2.6608 2.6608 2.7349 2.7349 2.7529 2.7529 2.8457 2.8457 2.9225 2.9225 2.9584 2.9584 3.0057 3.0057 3.0720 3.0720 3.1515 3.1515 3.2018 3.2018 3.2618 3.2618 3.2801 3.2801 3.3665 3.3665 4.8923 4.8923 5.3144 5.3144 6.1085 6.1085 6.6011 6.6011 7.9169 7.9169 9.0322 9.0322 9.1104 9.1104 9.4480 9.4480 9.9374 9.9374 10.7667 10.7667 11.3393 11.3393 11.7059 11.7059 12.2352 12.2352 12.3206 12.3206 13.2583 13.2583 13.4344 13.4347 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2842 0.2842 0.0013 0.0013 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 0.0000 0.0000 k = 0.0000-0.5774 0.2601 ( 8552 PWs) bands (ev): -18.6789 -18.6789 -18.6743 -18.6743 -3.4701 -3.4701 -3.4514 -3.4514 -2.6674 -2.6674 -2.6445 -2.6445 -2.5741 -2.5741 -2.5427 -2.5427 0.6594 0.6594 0.7193 0.7193 0.7225 0.7225 0.7349 0.7349 0.7522 0.7522 0.7817 0.7817 0.7983 0.7983 0.8267 0.8267 0.8388 0.8388 0.8497 0.8497 0.8793 0.8793 0.8920 0.8920 0.9105 0.9105 0.9457 0.9457 1.9816 1.9816 2.2328 2.2328 2.2879 2.2879 2.3209 2.3209 2.3661 2.3661 2.4245 2.4245 2.4789 2.4789 2.5154 2.5154 2.5890 2.5890 2.6425 2.6425 2.6996 2.6996 2.7661 2.7661 2.8102 2.8102 2.8742 2.8742 2.9165 2.9165 2.9720 2.9720 3.0356 3.0356 3.0757 3.0757 3.1526 3.1526 3.1785 3.1785 3.2504 3.2504 3.3129 3.3129 3.5357 3.5357 4.6652 4.6652 5.1047 5.1047 5.4737 5.4737 7.4173 7.4173 7.6713 7.6713 8.3129 8.3129 9.3428 9.3428 10.2133 10.2133 10.5442 10.5442 10.8813 10.8813 11.5470 11.5470 11.6791 11.6791 12.1426 12.1426 12.4283 12.4283 12.7600 12.7600 12.9917 12.9917 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5202 ( 8560 PWs) bands (ev): -18.6788 -18.6788 -18.6743 -18.6743 -3.4706 -3.4706 -3.4534 -3.4534 -2.6688 -2.6688 -2.6493 -2.6493 -2.5711 -2.5711 -2.5437 -2.5437 0.6737 0.6737 0.7043 0.7043 0.7158 0.7158 0.7336 0.7336 0.7523 0.7523 0.7804 0.7804 0.8182 0.8182 0.8195 0.8195 0.8376 0.8376 0.8556 0.8556 0.8615 0.8615 0.8866 0.8866 0.9105 0.9105 0.9353 0.9353 2.1323 2.1323 2.1905 2.1905 2.2636 2.2636 2.3021 2.3021 2.3461 2.3461 2.3638 2.3638 2.4957 2.4957 2.5367 2.5367 2.6068 2.6068 2.6361 2.6361 2.6958 2.6958 2.7550 2.7550 2.8627 2.8627 2.9295 2.9295 2.9355 2.9355 3.0124 3.0124 3.0701 3.0701 3.1310 3.1310 3.1535 3.1535 3.1860 3.1860 3.2396 3.2396 3.2575 3.2575 3.8590 3.8590 4.1276 4.1276 4.7841 4.7841 5.6794 5.6794 6.9899 6.9899 7.6576 7.6576 8.2575 8.2575 10.3225 10.3225 10.5648 10.5648 10.7650 10.7650 10.8607 10.8607 11.7495 11.7495 11.9168 11.9168 12.3029 12.3029 12.3638 12.3638 12.4316 12.4316 12.5817 12.5817 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8551 PWs) bands (ev): -18.6790 -18.6790 -18.6743 -18.6743 -3.4710 -3.4710 -3.4481 -3.4481 -2.6750 -2.6750 -2.6237 -2.6237 -2.5866 -2.5866 -2.5387 -2.5387 0.6741 0.6741 0.7241 0.7241 0.7344 0.7344 0.7404 0.7404 0.7489 0.7489 0.7682 0.7682 0.7988 0.7988 0.8176 0.8176 0.8405 0.8405 0.8504 0.8504 0.8612 0.8612 0.8981 0.8981 0.9261 0.9261 0.9567 0.9567 1.8200 1.8200 2.1978 2.1978 2.3316 2.3316 2.3733 2.3733 2.4282 2.4282 2.4551 2.4551 2.5008 2.5008 2.5421 2.5421 2.5718 2.5718 2.6195 2.6195 2.6497 2.6497 2.7063 2.7063 2.7982 2.7982 2.8128 2.8128 2.9071 2.9071 2.9780 2.9780 3.0343 3.0343 3.0899 3.0899 3.1413 3.1413 3.1903 3.1903 3.2345 3.2345 3.2716 3.2716 3.7271 3.7271 4.1131 4.1131 5.9116 5.9116 6.3889 6.3889 6.5874 6.5874 7.0935 7.0935 9.2382 9.2382 9.5440 9.5440 9.6646 9.6646 9.9301 9.9301 10.7005 10.7005 10.9810 10.9810 11.3960 11.3960 12.0777 12.0777 12.7730 12.7730 13.1246 13.1246 13.4841 13.4842 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2601 ( 8567 PWs) bands (ev): -18.6789 -18.6789 -18.6743 -18.6743 -3.4714 -3.4714 -3.4500 -3.4500 -2.6785 -2.6785 -2.6239 -2.6239 -2.5878 -2.5878 -2.5385 -2.5385 0.6784 0.6784 0.7148 0.7148 0.7295 0.7295 0.7362 0.7362 0.7565 0.7565 0.7731 0.7731 0.7989 0.7989 0.8205 0.8205 0.8388 0.8388 0.8483 0.8483 0.8599 0.8599 0.8928 0.8928 0.9206 0.9206 0.9418 0.9418 1.9453 1.9453 2.1854 2.1854 2.2983 2.2983 2.3475 2.3475 2.3889 2.3889 2.4473 2.4473 2.4933 2.4933 2.5087 2.5087 2.5843 2.5843 2.6251 2.6251 2.6888 2.6888 2.7425 2.7425 2.8194 2.8194 2.8700 2.8700 2.9260 2.9260 2.9733 2.9733 3.0597 3.0597 3.0985 3.0985 3.1391 3.1391 3.1800 3.1800 3.2310 3.2310 3.2647 3.2647 3.9210 3.9210 4.2505 4.2505 4.8428 4.8428 6.0993 6.0993 6.6827 6.6827 8.1023 8.1023 8.6986 8.6986 9.2939 9.2939 10.1207 10.1207 10.3531 10.3531 10.8060 10.8060 11.2076 11.2076 11.5939 11.5939 11.8919 11.8919 12.7402 12.7402 12.9731 12.9731 13.4569 13.4569 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5202 ( 8562 PWs) bands (ev): -18.6788 -18.6788 -18.6743 -18.6743 -3.4719 -3.4719 -3.4520 -3.4520 -2.6816 -2.6816 -2.6257 -2.6257 -2.5875 -2.5875 -2.5381 -2.5381 0.6839 0.6839 0.7103 0.7103 0.7247 0.7247 0.7344 0.7344 0.7600 0.7600 0.7737 0.7737 0.7977 0.7977 0.8196 0.8196 0.8339 0.8339 0.8497 0.8497 0.8599 0.8599 0.8911 0.8911 0.9102 0.9102 0.9353 0.9353 2.1012 2.1012 2.1483 2.1483 2.2623 2.2623 2.3043 2.3043 2.3689 2.3689 2.4531 2.4531 2.4880 2.4880 2.5436 2.5436 2.5719 2.5719 2.6265 2.6265 2.6678 2.6678 2.7467 2.7467 2.8508 2.8508 2.9242 2.9242 2.9799 2.9799 3.0148 3.0148 3.0774 3.0774 3.1108 3.1108 3.1391 3.1391 3.1891 3.1891 3.2294 3.2294 3.2600 3.2600 4.0805 4.0805 4.2586 4.2586 4.4435 4.4435 5.8225 5.8225 6.2933 6.2933 8.7434 8.7434 8.9968 8.9968 9.3049 9.3049 9.7108 9.7108 10.7766 10.7766 10.8923 10.8923 11.2709 11.2709 11.9572 11.9572 12.2584 12.2584 12.4611 12.4611 12.9259 12.9259 13.5787 13.5787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8420 0.8420 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2601 ( 8586 PWs) bands (ev): -18.6818 -18.6818 -18.6715 -18.6715 -3.4809 -3.4809 -3.4313 -3.4313 -2.6661 -2.6661 -2.6327 -2.6327 -2.5753 -2.5753 -2.5423 -2.5423 0.6504 0.6504 0.6988 0.6988 0.7100 0.7100 0.7327 0.7327 0.7456 0.7456 0.7515 0.7515 0.7727 0.7727 0.7936 0.7936 0.8209 0.8209 0.8309 0.8309 0.8433 0.8433 0.8651 0.8651 0.8789 0.8789 0.9291 0.9291 1.6665 1.6665 2.2680 2.2680 2.3140 2.3140 2.3339 2.3339 2.4060 2.4060 2.4408 2.4408 2.4693 2.4693 2.5270 2.5270 2.5795 2.5795 2.6248 2.6248 2.6997 2.6997 2.7463 2.7463 2.7800 2.7800 2.8892 2.8892 2.9284 2.9284 3.0062 3.0062 3.0427 3.0427 3.1226 3.1226 3.1761 3.1761 3.2203 3.2203 3.2764 3.2764 3.3391 3.3391 4.2651 4.2651 4.4701 4.4701 5.7123 5.7123 5.9320 5.9320 7.0251 7.0251 7.2615 7.2615 8.2966 8.2966 9.2706 9.2706 9.6176 9.6176 9.8378 9.8378 10.1666 10.1666 10.8625 10.8625 11.8016 11.8016 12.1152 12.1152 12.7601 12.7601 12.9627 12.9627 13.1849 13.1849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0196 ev ! total energy = -816.18490161 Ry Harris-Foulkes estimate = -816.18490161 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.89405022 Ry hartree contribution = 154.97313114 Ry xc contribution = -262.43651412 Ry ewald contribution = -558.82711941 Ry smearing contrib. (-TS) = -0.00034900 Ry convergence has been achieved in 11 iterations Writing output data file Rb2Hg7.save init_run : 3.22s CPU 3.35s WALL ( 1 calls) electrons : 103.60s CPU 106.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 90.57s CPU 91.44s WALL ( 12 calls) sum_band : 10.96s CPU 11.84s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 1.80s CPU 2.58s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 325 calls) cegterg : 88.04s CPU 88.85s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.70s WALL ( 156 calls) addusdens : 0.82s CPU 1.54s WALL ( 12 calls) Called by *egterg: h_psi : 49.90s CPU 50.76s WALL ( 847 calls) s_psi : 4.21s CPU 4.17s WALL ( 847 calls) g_psi : 0.04s CPU 0.06s WALL ( 678 calls) cdiaghg : 26.61s CPU 26.71s WALL ( 821 calls) cegterg:over : 3.96s CPU 3.95s WALL ( 678 calls) cegterg:upda : 2.40s CPU 2.30s WALL ( 678 calls) cegterg:last : 1.18s CPU 1.21s WALL ( 191 calls) cdiaghg:chol : 1.04s CPU 1.10s WALL ( 821 calls) cdiaghg:inve : 0.83s CPU 0.81s WALL ( 821 calls) cdiaghg:para : 1.78s CPU 1.81s WALL ( 1642 calls) Called by h_psi: h_psi:vloc : 41.10s CPU 41.93s WALL ( 847 calls) h_psi:vnl : 8.70s CPU 8.74s WALL ( 847 calls) add_vuspsi : 4.65s CPU 4.67s WALL ( 847 calls) General routines calbec : 5.24s CPU 5.28s WALL ( 1003 calls) fft : 0.47s CPU 0.50s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 44.22s CPU 45.13s WALL ( 284988 calls) interpolate : 0.15s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 29.76s CPU 30.36s WALL ( 285450 calls) PWSCF : 1m52.50s CPU 1m56.71s WALL This run was terminated on: 23:22: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=