Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 2:29 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 148 55 14 15755 3553 499 Max 149 56 15 15761 3593 509 Sum 10667 3971 1073 1134615 257375 36399 bravais-lattice index = 14 lattice parameter (alat) = 10.9413 a.u. unit-cell volume = 2613.7247 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.941325 celldm(2)= 1.284824 celldm(3)= 1.633517 celldm(4)= 0.309847 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.284824 0.000000 ) a(3) = ( 0.000000 0.506140 1.553126 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.778317 -0.253642 ) b(3) = ( 0.000000 0.000000 0.643863 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Be 4.00 9.01220 Be( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2530700 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7765629 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2530700 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7765629 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2146209), wk = 0.0333333 k( 3) = ( 0.0000000 0.1945792 -0.0634104), wk = 0.0333333 k( 4) = ( 0.0000000 0.1945792 0.1512105), wk = 0.0333333 k( 5) = ( 0.0000000 0.1945792 -0.2780313), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3891585 0.1268208), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3891585 0.3414418), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2146209), wk = 0.0666667 k( 10) = ( 0.2000000 0.1945792 -0.0634104), wk = 0.0666667 k( 11) = ( 0.2000000 0.1945792 0.1512105), wk = 0.0666667 k( 12) = ( 0.2000000 0.1945792 -0.2780313), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3891585 0.1268208), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3891585 0.3414418), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2146209), wk = 0.0666667 k( 17) = ( 0.4000000 0.1945792 -0.0634104), wk = 0.0666667 k( 18) = ( 0.4000000 0.1945792 0.1512105), wk = 0.0666667 k( 19) = ( 0.4000000 0.1945792 -0.2780313), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3891585 0.1268208), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3891585 0.3414418), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 1134615 G-vectors FFT dimensions: ( 108, 135, 180) Smooth grid: 257375 G-vectors FFT dimensions: ( 64, 81, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 930, 76) NL pseudopotentials 1.53 Mb ( 465, 216) Each V/rho on FFT grid 0.67 Mb ( 43740) Each G-vector array 0.12 Mb ( 15761) G-vector shells 0.12 Mb ( 15395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.31 Mb ( 930, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.50 Mb ( 216, 2, 76) Arrays for rho mixing 5.34 Mb ( 43740, 8) Initial potential from superposition of free atoms starting charge 63.90787, renormalised to 64.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 95.9 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 23.6 secs total energy = -368.39913053 Ry Harris-Foulkes estimate = -369.22829946 Ry estimated scf accuracy < 1.63844362 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 2.1 total cpu time spent up to now is 36.1 secs total energy = -368.65424775 Ry Harris-Foulkes estimate = -368.65429435 Ry estimated scf accuracy < 0.01766749 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.76E-05, avg # of iterations = 11.1 total cpu time spent up to now is 58.9 secs total energy = -368.66730641 Ry Harris-Foulkes estimate = -368.66717117 Ry estimated scf accuracy < 0.00260770 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 3.9 total cpu time spent up to now is 73.1 secs total energy = -368.66800961 Ry Harris-Foulkes estimate = -368.66783417 Ry estimated scf accuracy < 0.00025067 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 3.2 total cpu time spent up to now is 86.8 secs total energy = -368.66806317 Ry Harris-Foulkes estimate = -368.66806746 Ry estimated scf accuracy < 0.00002050 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 99.4 secs total energy = -368.66806640 Ry Harris-Foulkes estimate = -368.66806638 Ry estimated scf accuracy < 0.00000114 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 3.1 total cpu time spent up to now is 113.6 secs total energy = -368.66806685 Ry Harris-Foulkes estimate = -368.66806683 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 127.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32195 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4859 -25.4859 -25.4818 -25.4818 -25.4782 -25.4782 -25.4750 -25.4750 -10.2503 -10.2503 -10.2356 -10.2356 -10.2107 -10.2107 -10.1676 -10.1676 -9.4201 -9.4201 -9.4190 -9.4190 -9.3929 -9.3929 -9.3644 -9.3644 -9.3173 -9.3173 -9.3043 -9.3043 -9.2815 -9.2815 -9.2748 -9.2748 -3.9677 -3.9677 -3.2907 -3.2907 -3.2187 -3.2187 -2.9158 -2.9158 -1.7597 -1.7597 -1.4379 -1.4379 -1.4272 -1.4272 -1.1974 -1.1974 -1.1847 -1.1847 -1.1272 -1.1272 -0.8646 -0.8646 -0.8409 -0.8409 2.4394 2.4394 3.8489 3.8489 4.1037 4.1037 4.4729 4.4729 5.2290 5.2291 5.4338 5.4338 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 0.0000 0.2146 ( 32181 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4849 -25.4849 -25.4828 -25.4828 -25.4774 -25.4774 -25.4758 -25.4758 -10.2457 -10.2457 -10.2382 -10.2382 -10.1993 -10.1993 -10.1776 -10.1776 -9.4139 -9.4139 -9.4123 -9.4123 -9.3718 -9.3718 -9.3613 -9.3613 -9.3355 -9.3355 -9.3205 -9.3205 -9.2832 -9.2832 -9.2831 -9.2831 -3.8191 -3.8191 -3.4609 -3.4609 -3.2076 -3.2076 -3.0224 -3.0224 -1.5031 -1.5031 -1.3933 -1.3933 -1.3502 -1.3502 -1.2411 -1.2411 -1.2208 -1.2208 -1.0676 -1.0676 -1.0284 -1.0284 -0.9207 -0.9207 2.6882 2.6882 3.3382 3.3382 4.2453 4.2453 4.6933 4.6933 4.8056 4.8056 5.2383 5.2383 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 0.1946-0.0634 ( 32175 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4848 -25.4848 -25.4808 -25.4808 -25.4793 -25.4793 -25.4760 -25.4760 -10.2437 -10.2437 -10.2265 -10.2265 -10.2147 -10.2147 -10.1776 -10.1776 -9.4091 -9.4091 -9.4023 -9.4023 -9.3930 -9.3930 -9.3607 -9.3607 -9.3183 -9.3183 -9.3142 -9.3142 -9.2981 -9.2981 -9.2874 -9.2874 -3.8394 -3.8394 -3.3412 -3.3412 -3.2365 -3.2365 -3.0232 -3.0232 -1.6144 -1.6144 -1.3961 -1.3961 -1.3646 -1.3646 -1.2424 -1.2424 -1.1727 -1.1727 -1.1531 -1.1531 -0.9835 -0.9835 -0.9155 -0.9155 2.6916 2.6916 3.8342 3.8342 3.9007 3.9007 4.6646 4.6646 4.8227 4.8227 5.4115 5.4115 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 0.1946 0.1512 ( 32214 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4840 -25.4840 -25.4817 -25.4817 -25.4783 -25.4783 -25.4770 -25.4770 -10.2360 -10.2360 -10.2316 -10.2316 -10.2086 -10.2086 -10.1831 -10.1831 -9.3988 -9.3988 -9.3979 -9.3979 -9.3767 -9.3767 -9.3536 -9.3536 -9.3400 -9.3400 -9.3171 -9.3171 -9.3030 -9.3030 -9.3024 -9.3024 -3.7902 -3.7902 -3.3070 -3.3070 -3.2578 -3.2578 -3.1223 -3.1223 -1.5888 -1.5888 -1.3400 -1.3400 -1.3351 -1.3351 -1.2260 -1.2260 -1.1996 -1.1996 -1.1604 -1.1604 -0.9788 -0.9788 -0.9584 -0.9584 2.8903 2.8903 3.4564 3.4564 3.9478 3.9478 4.4539 4.4539 5.1095 5.1096 5.4036 5.4039 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 0.1946-0.2780 ( 32177 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4836 -25.4836 -25.4820 -25.4820 -25.4786 -25.4786 -25.4767 -25.4767 -10.2406 -10.2406 -10.2270 -10.2270 -10.2020 -10.2020 -10.1896 -10.1896 -9.3974 -9.3974 -9.3958 -9.3958 -9.3720 -9.3720 -9.3615 -9.3615 -9.3355 -9.3355 -9.3273 -9.3273 -9.3016 -9.3016 -9.2989 -9.2989 -3.6294 -3.6294 -3.5181 -3.5181 -3.2801 -3.2801 -3.0999 -3.0999 -1.3722 -1.3722 -1.3024 -1.3024 -1.2956 -1.2956 -1.2745 -1.2745 -1.2157 -1.2157 -1.1889 -1.1889 -1.0875 -1.0875 -1.0121 -1.0121 2.9261 2.9261 3.4616 3.4616 4.0726 4.0726 4.2607 4.2607 5.0057 5.0057 5.5206 5.5206 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 = 0.0000-0.3892 0.1268 ( 32192 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4821 -25.4821 -25.4819 -25.4819 -25.4786 -25.4786 -25.4782 -25.4782 -10.2309 -10.2309 -10.2272 -10.2272 -10.2023 -10.2023 -10.2004 -10.2004 -9.3956 -9.3956 -9.3954 -9.3954 -9.3615 -9.3615 -9.3584 -9.3584 -9.3420 -9.3420 -9.3298 -9.3298 -9.3092 -9.3092 -9.2995 -9.2995 -3.5854 -3.5854 -3.5195 -3.5195 -3.2202 -3.2202 -3.1521 -3.1521 -1.3916 -1.3916 -1.3784 -1.3784 -1.3230 -1.3230 -1.2403 -1.2403 -1.1938 -1.1938 -1.1880 -1.1880 -1.0941 -1.0941 -1.0424 -1.0424 3.2906 3.2906 3.3315 3.3315 3.9882 3.9882 4.1651 4.1651 5.4007 5.4007 5.4335 5.4335 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 = 0.0000-0.3892 0.3414 ( 32178 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4814 -25.4814 -25.4809 -25.4809 -25.4796 -25.4796 -25.4791 -25.4791 -10.2254 -10.2254 -10.2173 -10.2173 -10.2114 -10.2114 -10.2036 -10.2036 -9.3819 -9.3819 -9.3711 -9.3711 -9.3622 -9.3622 -9.3513 -9.3513 -9.3465 -9.3465 -9.3335 -9.3335 -9.3321 -9.3321 -9.3192 -9.3192 -3.5508 -3.5508 -3.3819 -3.3819 -3.3792 -3.3792 -3.1871 -3.1871 -1.4346 -1.4346 -1.3249 -1.3249 -1.2682 -1.2682 -1.2153 -1.2153 -1.1876 -1.1876 -1.1573 -1.1573 -1.1332 -1.1332 -1.0870 -1.0870 3.4234 3.4234 3.4700 3.4700 3.7496 3.7496 3.8879 3.8879 5.5418 5.5419 5.5836 5.5836 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 = 0.2000-0.0000-0.0000 ( 32191 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4851 -25.4851 -25.4811 -25.4811 -25.4788 -25.4788 -25.4756 -25.4756 -10.2469 -10.2469 -10.2313 -10.2313 -10.2144 -10.2144 -10.1760 -10.1760 -9.4127 -9.4127 -9.4117 -9.4117 -9.3926 -9.3926 -9.3663 -9.3663 -9.3179 -9.3179 -9.3159 -9.3159 -9.2958 -9.2958 -9.2833 -9.2833 -3.8354 -3.8354 -3.2444 -3.2444 -3.2321 -3.2321 -3.0005 -3.0005 -1.6687 -1.6687 -1.4005 -1.4005 -1.3841 -1.3841 -1.3626 -1.3626 -1.1417 -1.1417 -1.1327 -1.1327 -1.0132 -1.0132 -0.9159 -0.9159 2.6255 2.6255 3.8321 3.8321 3.9653 3.9653 4.6872 4.6872 4.8509 4.8509 5.3365 5.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000 0.2146 ( 32174 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4841 -25.4841 -25.4821 -25.4821 -25.4780 -25.4780 -25.4764 -25.4764 -10.2420 -10.2420 -10.2340 -10.2340 -10.2044 -10.2044 -10.1850 -10.1850 -9.4062 -9.4062 -9.4038 -9.4038 -9.3721 -9.3721 -9.3636 -9.3636 -9.3358 -9.3358 -9.3272 -9.3272 -9.2979 -9.2979 -9.2964 -9.2964 -3.7092 -3.7092 -3.4158 -3.4158 -3.1868 -3.1868 -3.0654 -3.0654 -1.4930 -1.4930 -1.3773 -1.3773 -1.3398 -1.3398 -1.3319 -1.3319 -1.2178 -1.2178 -1.1334 -1.1334 -1.0783 -1.0783 -0.9795 -0.9795 2.8473 2.8473 3.4116 3.4116 4.0556 4.0556 4.3706 4.3706 5.1520 5.1520 5.4989 5.4989 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 = 0.2000 0.1946-0.0634 ( 32169 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4842 -25.4842 -25.4803 -25.4803 -25.4797 -25.4797 -25.4764 -25.4764 -10.2421 -10.2421 -10.2259 -10.2259 -10.2171 -10.2171 -10.1848 -10.1848 -9.4101 -9.4101 -9.4021 -9.4021 -9.3953 -9.3953 -9.3573 -9.3573 -9.3371 -9.3371 -9.3111 -9.3111 -9.3033 -9.3033 -9.2821 -9.2821 -3.7144 -3.7144 -3.2747 -3.2747 -3.2565 -3.2565 -3.0923 -3.0923 -1.5345 -1.5345 -1.4388 -1.4388 -1.3676 -1.3676 -1.3117 -1.3117 -1.1561 -1.1561 -1.1432 -1.1432 -1.1181 -1.1181 -0.9720 -0.9720 2.8752 2.8752 3.8753 3.8753 3.8963 3.8963 4.5350 4.5350 5.0991 5.0992 5.1584 5.1585 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 = 0.2000 0.1946 0.1512 ( 32180 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4833 -25.4833 -25.4811 -25.4811 -25.4788 -25.4788 -25.4774 -25.4774 -10.2349 -10.2349 -10.2295 -10.2295 -10.2123 -10.2123 -10.1899 -10.1899 -9.4010 -9.4010 -9.3978 -9.3978 -9.3812 -9.3812 -9.3496 -9.3496 -9.3376 -9.3376 -9.3335 -9.3335 -9.3070 -9.3070 -9.2972 -9.2972 -3.6871 -3.6871 -3.2828 -3.2828 -3.2293 -3.2293 -3.1368 -3.1368 -1.5835 -1.5835 -1.4044 -1.4044 -1.3501 -1.3501 -1.3174 -1.3174 -1.1541 -1.1541 -1.1222 -1.1222 -1.0931 -1.0931 -1.0064 -1.0064 3.0489 3.0489 3.5425 3.5425 3.9248 3.9248 4.2963 4.2963 5.3661 5.3661 5.4398 5.4398 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 = 0.2000 0.1946-0.2780 ( 32175 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4831 -25.4831 -25.4814 -25.4814 -25.4790 -25.4790 -25.4771 -25.4771 -10.2384 -10.2384 -10.2260 -10.2260 -10.2068 -10.2068 -10.1954 -10.1954 -9.3991 -9.3991 -9.3970 -9.3970 -9.3718 -9.3718 -9.3614 -9.3614 -9.3495 -9.3495 -9.3239 -9.3239 -9.3047 -9.3047 -9.2979 -9.2979 -3.5302 -3.5302 -3.4769 -3.4769 -3.2307 -3.2307 -3.1403 -3.1403 -1.4217 -1.4217 -1.3938 -1.3938 -1.3499 -1.3499 -1.2805 -1.2805 -1.2161 -1.2161 -1.1840 -1.1840 -1.0980 -1.0980 -1.0486 -1.0486 3.0795 3.0795 3.5461 3.5461 3.9927 3.9927 4.2000 4.2000 5.2493 5.2493 5.3490 5.3490 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 = 0.2000-0.3892 0.1268 ( 32208 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4820 -25.4820 -25.4819 -25.4819 -25.4785 -25.4785 -25.4782 -25.4782 -10.2324 -10.2324 -10.2295 -10.2295 -10.2055 -10.2055 -10.2038 -10.2038 -9.4075 -9.4075 -9.3993 -9.3993 -9.3770 -9.3770 -9.3723 -9.3723 -9.3349 -9.3349 -9.3233 -9.3233 -9.2968 -9.2968 -9.2893 -9.2893 -3.4805 -3.4805 -3.4186 -3.4186 -3.2535 -3.2535 -3.2014 -3.2014 -1.4436 -1.4436 -1.4071 -1.4071 -1.3077 -1.3077 -1.2950 -1.2950 -1.2493 -1.2493 -1.2115 -1.2115 -1.0857 -1.0857 -1.0700 -1.0700 3.4459 3.4459 3.4737 3.4737 4.0681 4.0681 4.1903 4.1903 4.9285 4.9285 5.1325 5.1325 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 = 0.2000-0.3892 0.3414 ( 32193 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4812 -25.4812 -25.4809 -25.4809 -25.4795 -25.4795 -25.4791 -25.4791 -10.2272 -10.2272 -10.2207 -10.2207 -10.2132 -10.2132 -10.2069 -10.2069 -9.3956 -9.3956 -9.3829 -9.3829 -9.3800 -9.3800 -9.3692 -9.3692 -9.3357 -9.3357 -9.3222 -9.3222 -9.3167 -9.3167 -9.3049 -9.3049 -3.4674 -3.4674 -3.3592 -3.3592 -3.3156 -3.3156 -3.2016 -3.2016 -1.5041 -1.5041 -1.4372 -1.4372 -1.2859 -1.2859 -1.2597 -1.2597 -1.1835 -1.1835 -1.1705 -1.1705 -1.1221 -1.1221 -1.1046 -1.1046 3.5437 3.5437 3.5848 3.5848 3.8358 3.8358 3.9488 3.9488 5.0832 5.0832 5.5875 5.5878 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 = 0.4000-0.0000-0.0000 ( 32144 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4831 -25.4831 -25.4807 -25.4807 -25.4793 -25.4793 -25.4772 -25.4772 -10.2378 -10.2378 -10.2266 -10.2266 -10.2157 -10.2157 -10.1959 -10.1959 -9.3984 -9.3984 -9.3934 -9.3934 -9.3877 -9.3877 -9.3617 -9.3617 -9.3511 -9.3511 -9.3301 -9.3301 -9.3100 -9.3100 -9.2981 -9.2981 -3.5157 -3.5157 -3.2519 -3.2519 -3.2298 -3.2298 -3.1480 -3.1480 -1.5686 -1.5686 -1.4721 -1.4721 -1.4064 -1.4064 -1.3688 -1.3688 -1.1861 -1.1861 -1.1377 -1.1377 -1.1305 -1.1305 -1.0524 -1.0524 3.0978 3.0978 3.6047 3.6047 3.8940 3.8940 4.1784 4.1784 5.5630 5.5632 5.6929 5.6930 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 = 0.4000-0.0000 0.2146 ( 32136 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4821 -25.4821 -25.4802 -25.4802 -25.4798 -25.4798 -25.4781 -25.4781 -10.2318 -10.2318 -10.2220 -10.2220 -10.2166 -10.2166 -10.2026 -10.2026 -9.3842 -9.3842 -9.3832 -9.3832 -9.3732 -9.3732 -9.3627 -9.3627 -9.3507 -9.3507 -9.3329 -9.3329 -9.3309 -9.3309 -9.3189 -9.3189 -3.4484 -3.4484 -3.3064 -3.3064 -3.2269 -3.2269 -3.1753 -3.1753 -1.4862 -1.4862 -1.4103 -1.4103 -1.3853 -1.3853 -1.3383 -1.3383 -1.2500 -1.2500 -1.1887 -1.1887 -1.1464 -1.1464 -1.1044 -1.1044 3.2403 3.2403 3.6144 3.6144 3.6772 3.6772 3.9394 3.9394 5.7021 5.7021 5.8956 5.8956 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 = 0.4000 0.1946-0.0634 ( 32190 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4827 -25.4827 -25.4810 -25.4810 -25.4790 -25.4790 -25.4775 -25.4775 -10.2371 -10.2371 -10.2294 -10.2294 -10.2148 -10.2148 -10.2010 -10.2010 -9.4110 -9.4110 -9.4020 -9.4020 -9.3937 -9.3937 -9.3727 -9.3727 -9.3405 -9.3405 -9.3213 -9.3213 -9.2967 -9.2967 -9.2849 -9.2849 -3.4196 -3.4196 -3.2711 -3.2711 -3.2194 -3.2194 -3.2091 -3.2091 -1.6710 -1.6710 -1.5434 -1.5434 -1.3610 -1.3610 -1.2593 -1.2593 -1.2034 -1.2034 -1.1587 -1.1587 -1.1242 -1.1242 -1.0729 -1.0729 3.3271 3.3271 3.7323 3.7323 3.9787 3.9787 4.2098 4.2098 4.9064 4.9064 5.0518 5.0518 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 = 0.4000 0.1946 0.1512 ( 32159 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4818 -25.4818 -25.4801 -25.4801 -25.4799 -25.4799 -25.4784 -25.4784 -10.2308 -10.2308 -10.2248 -10.2248 -10.2178 -10.2178 -10.2054 -10.2054 -9.4030 -9.4030 -9.3926 -9.3926 -9.3890 -9.3890 -9.3698 -9.3698 -9.3354 -9.3354 -9.3209 -9.3209 -9.3156 -9.3156 -9.3032 -9.3032 -3.4447 -3.4447 -3.2487 -3.2487 -3.2310 -3.2310 -3.1776 -3.1776 -1.5443 -1.5443 -1.5050 -1.5050 -1.4470 -1.4470 -1.3374 -1.3374 -1.2418 -1.2418 -1.1548 -1.1548 -1.1146 -1.1146 -1.0745 -1.0745 3.4217 3.4217 3.7348 3.7348 3.7835 3.7835 4.0141 4.0141 5.3388 5.3388 5.5208 5.5209 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 = 0.4000 0.1946-0.2780 ( 32170 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4817 -25.4817 -25.4802 -25.4802 -25.4800 -25.4800 -25.4783 -25.4783 -10.2315 -10.2315 -10.2231 -10.2231 -10.2163 -10.2163 -10.2082 -10.2082 -9.3974 -9.3974 -9.3939 -9.3939 -9.3851 -9.3851 -9.3770 -9.3770 -9.3420 -9.3420 -9.3221 -9.3221 -9.3116 -9.3116 -9.2999 -9.2999 -3.3744 -3.3744 -3.3101 -3.3101 -3.2471 -3.2471 -3.1801 -3.1801 -1.6128 -1.6128 -1.5836 -1.5836 -1.2946 -1.2946 -1.2472 -1.2472 -1.2051 -1.2051 -1.1753 -1.1753 -1.1546 -1.1546 -1.1267 -1.1267 3.4405 3.4405 3.7394 3.7394 3.7700 3.7700 3.9918 3.9918 5.1384 5.1384 5.2416 5.2416 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 = 0.4000-0.3892 0.1268 ( 32224 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4819 -25.4819 -25.4818 -25.4818 -25.4783 -25.4783 -25.4782 -25.4782 -10.2347 -10.2347 -10.2336 -10.2336 -10.2104 -10.2104 -10.2097 -10.2097 -9.4164 -9.4164 -9.4124 -9.4124 -9.3929 -9.3929 -9.3907 -9.3907 -9.3231 -9.3231 -9.3183 -9.3183 -9.2818 -9.2818 -9.2791 -9.2791 -3.3015 -3.3015 -3.2825 -3.2825 -3.2610 -3.2610 -3.2269 -3.2269 -1.7416 -1.7416 -1.7039 -1.7039 -1.2330 -1.2330 -1.2147 -1.2147 -1.1854 -1.1854 -1.1839 -1.1839 -1.1191 -1.1191 -1.0993 -1.0993 3.7569 3.7569 3.7604 3.7604 4.1342 4.1342 4.1706 4.1706 4.5239 4.5239 4.6066 4.6066 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 = 0.4000-0.3892 0.3414 ( 32174 PWs) bands (ev): -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -97.7219 -25.4810 -25.4810 -25.4809 -25.4809 -25.4792 -25.4792 -25.4791 -25.4791 -10.2295 -10.2295 -10.2270 -10.2270 -10.2154 -10.2154 -10.2130 -10.2130 -9.4072 -9.4072 -9.4009 -9.4009 -9.3952 -9.3952 -9.3899 -9.3899 -9.3209 -9.3209 -9.3145 -9.3145 -9.2995 -9.2995 -9.2936 -9.2936 -3.3093 -3.3093 -3.2913 -3.2913 -3.2473 -3.2473 -3.2185 -3.2185 -1.6609 -1.6609 -1.5608 -1.5608 -1.4143 -1.4143 -1.3209 -1.3209 -1.1616 -1.1616 -1.1398 -1.1398 -1.1280 -1.1280 -1.1152 -1.1152 3.7662 3.7662 3.7831 3.7831 3.9771 3.9771 4.0167 4.0167 4.8388 4.8388 5.0228 5.0228 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 the Fermi energy is -0.5567 ev ! total energy = -368.66806688 Ry Harris-Foulkes estimate = -368.66806688 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.53220810 Ry hartree contribution = 85.73691680 Ry xc contribution = -108.65348036 Ry ewald contribution = -164.21929523 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbBeH3.save init_run : 7.65s CPU 7.95s WALL ( 1 calls) electrons : 114.80s CPU 118.05s WALL ( 1 calls) Called by init_run: wfcinit : 5.71s CPU 5.78s WALL ( 1 calls) potinit : 0.42s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 91.04s CPU 91.68s WALL ( 8 calls) sum_band : 20.61s CPU 21.78s WALL ( 8 calls) v_of_rho : 0.45s CPU 0.50s WALL ( 9 calls) v_h : 0.04s CPU 0.05s WALL ( 9 calls) v_xc : 0.41s CPU 0.45s WALL ( 9 calls) newd : 2.46s CPU 3.86s WALL ( 9 calls) mix_rho : 0.25s CPU 0.30s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.36s WALL ( 357 calls) cegterg : 87.18s CPU 87.70s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.93s WALL ( 168 calls) addusdens : 2.37s CPU 3.42s WALL ( 8 calls) Called by *egterg: h_psi : 65.71s CPU 66.21s WALL ( 863 calls) s_psi : 2.89s CPU 2.89s WALL ( 863 calls) g_psi : 0.11s CPU 0.13s WALL ( 674 calls) cdiaghg : 12.97s CPU 12.91s WALL ( 842 calls) cegterg:over : 3.52s CPU 3.54s WALL ( 674 calls) cegterg:upda : 3.28s CPU 3.33s WALL ( 674 calls) cegterg:last : 1.06s CPU 1.06s WALL ( 168 calls) cdiaghg:chol : 0.58s CPU 0.59s WALL ( 842 calls) cdiaghg:inve : 0.38s CPU 0.39s WALL ( 842 calls) cdiaghg:para : 0.89s CPU 0.76s WALL ( 1684 calls) Called by h_psi: h_psi:vloc : 59.03s CPU 59.52s WALL ( 863 calls) h_psi:vnl : 6.50s CPU 6.49s WALL ( 863 calls) add_vuspsi : 3.10s CPU 3.13s WALL ( 863 calls) General routines calbec : 4.50s CPU 4.46s WALL ( 1031 calls) fft : 1.03s CPU 1.20s WALL ( 263 calls) ffts : 0.06s CPU 0.07s WALL ( 68 calls) fftw : 64.12s CPU 64.52s WALL ( 171364 calls) interpolate : 0.32s CPU 0.38s WALL ( 68 calls) Parallel routines fft_scatter : 30.62s CPU 31.17s WALL ( 171695 calls) PWSCF : 2m11.65s CPU 2m18.02s WALL This run was terminated on: 0: 4:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=