Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:52 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 53 53 15 3339 3339 499 Max 54 54 16 3346 3346 503 Sum 3867 3867 1091 240619 240619 36043 bravais-lattice index = 14 lattice parameter (alat) = 14.8695 a.u. unit-cell volume = 1704.0860 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.869481 celldm(2)= 1.000000 celldm(3)= 0.972728 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.846204 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.846204 0.532859 0.000000 ) a(3) = ( 0.000000 0.000000 0.972728 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.588043 -0.000000 ) b(2) = ( 0.000000 1.876668 -0.000000 ) b(3) = ( 0.000000 0.000000 1.028036 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4863641 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4863641 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3426788), wk = 0.0266667 k( 3) = ( 0.0000000 0.3753336 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.3753336 0.3426788), wk = 0.0533333 k( 5) = ( 0.0000000 0.7506671 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.7506671 0.3426788), wk = 0.0533333 k( 7) = ( 0.2000000 0.3176087 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.3176087 0.3426788), wk = 0.0533333 k( 9) = ( 0.2000000 0.6929423 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.6929423 0.3426788), wk = 0.0533333 k( 11) = ( 0.2000000 1.0682758 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 1.0682758 0.3426788), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4330584 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4330584 0.3426788), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0577249 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0577249 0.3426788), wk = 0.0533333 k( 17) = ( 0.4000000 0.6352174 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.6352174 0.3426788), wk = 0.0533333 k( 19) = ( 0.4000000 1.0105509 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 1.0105509 0.3426788), wk = 0.0533333 k( 21) = ( 0.4000000 1.3858845 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.3858845 0.3426788), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1154497 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1154497 0.3426788), wk = 0.0533333 k( 25) = ( 0.4000000 0.2598838 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.2598838 0.3426788), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 240619 G-vectors FFT dimensions: ( 100, 100, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 842, 62) NL pseudopotentials 0.98 Mb ( 421, 152) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 3346) G-vector shells 0.01 Mb ( 1689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 842, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.29 Mb ( 152, 2, 62) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 51.94499, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 76.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 6.1 total cpu time spent up to now is 44.2 secs total energy = -268.33887210 Ry Harris-Foulkes estimate = -268.41654623 Ry estimated scf accuracy < 0.14104694 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.7 total cpu time spent up to now is 62.3 secs total energy = -268.37285150 Ry Harris-Foulkes estimate = -268.38560228 Ry estimated scf accuracy < 0.02497352 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 3.5 total cpu time spent up to now is 80.1 secs total energy = -268.37905894 Ry Harris-Foulkes estimate = -268.37863482 Ry estimated scf accuracy < 0.00090321 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 6.2 total cpu time spent up to now is 99.8 secs total energy = -268.37924890 Ry Harris-Foulkes estimate = -268.37924623 Ry estimated scf accuracy < 0.00005626 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 115.9 secs total energy = -268.37926585 Ry Harris-Foulkes estimate = -268.37926260 Ry estimated scf accuracy < 0.00000400 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.1 secs total energy = -268.37926747 Ry Harris-Foulkes estimate = -268.37926719 Ry estimated scf accuracy < 0.00000028 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 150.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30129 PWs) bands (ev): -42.6646 -42.6646 -42.6645 -42.6645 -23.4049 -23.4049 -23.4033 -23.4033 -11.5978 -11.5978 -11.4065 -11.4065 -11.2310 -11.2310 -11.1877 -11.1877 -8.0974 -8.0974 -8.0555 -8.0555 -7.2506 -7.2506 -7.2028 -7.2028 -7.1939 -7.1939 -7.1765 -7.1765 -0.9503 -0.9503 -0.3617 -0.3617 -0.0322 -0.0322 0.1913 0.1913 0.4310 0.4310 0.5631 0.5631 0.7061 0.7061 0.7553 0.7553 0.9795 0.9795 1.1709 1.1709 1.2238 1.2238 1.3607 1.3607 5.6725 5.6725 7.4715 7.4715 7.7563 7.7563 7.8006 7.8006 8.3475 8.3476 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 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 0.3427 ( 30039 PWs) bands (ev): -42.6646 -42.6646 -42.6645 -42.6645 -23.4045 -23.4045 -23.4037 -23.4037 -11.5540 -11.5540 -11.4594 -11.4594 -11.2193 -11.2193 -11.1966 -11.1966 -8.0850 -8.0850 -8.0640 -8.0640 -7.2342 -7.2342 -7.2091 -7.2091 -7.1893 -7.1893 -7.1819 -7.1819 -0.7126 -0.7126 -0.3859 -0.3859 -0.1125 -0.1125 0.3655 0.3655 0.4337 0.4337 0.4969 0.4969 0.6834 0.6834 0.7352 0.7352 0.8627 0.8627 1.0412 1.0412 1.1425 1.1425 1.1761 1.1761 6.3158 6.3158 7.4855 7.4855 7.7324 7.7324 7.8359 7.8359 7.9766 7.9766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753-0.0000 ( 30092 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4012 -23.4012 -23.3999 -23.3999 -11.5822 -11.5822 -11.3806 -11.3806 -11.2099 -11.2099 -11.1727 -11.1727 -8.1037 -8.1037 -8.0935 -8.0935 -7.2568 -7.2568 -7.2398 -7.2398 -7.2278 -7.2278 -7.2031 -7.2031 -0.9342 -0.9342 -0.2463 -0.2463 -0.0049 -0.0049 0.0952 0.0952 0.3068 0.3068 0.3947 0.3947 0.5544 0.5544 0.7122 0.7122 0.8199 0.8199 0.9484 0.9484 1.1105 1.1105 1.2672 1.2672 6.4419 6.4419 7.8234 7.8234 7.9064 7.9064 8.2311 8.2311 8.4109 8.4109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.3427 ( 30052 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4009 -23.4009 -23.4002 -23.4002 -11.5359 -11.5359 -11.4362 -11.4362 -11.1997 -11.1997 -11.1805 -11.1805 -8.0995 -8.0995 -8.0935 -8.0935 -7.2541 -7.2541 -7.2403 -7.2403 -7.2194 -7.2194 -7.2035 -7.2035 -0.6752 -0.6752 -0.3035 -0.3035 -0.0331 -0.0331 0.1469 0.1469 0.2835 0.2835 0.3462 0.3462 0.5361 0.5361 0.6463 0.6463 0.8147 0.8147 0.8968 0.8968 0.9750 0.9750 1.1390 1.1390 6.8957 6.8957 7.6074 7.6074 8.2562 8.2562 8.3173 8.3173 8.6113 8.6113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7507-0.0000 ( 30087 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3951 -23.3951 -23.3943 -23.3943 -11.5524 -11.5524 -11.3377 -11.3377 -11.1724 -11.1724 -11.1582 -11.1582 -8.1557 -8.1557 -8.1134 -8.1134 -7.3402 -7.3402 -7.2739 -7.2739 -7.2442 -7.2442 -7.2245 -7.2245 -0.8728 -0.8728 -0.3310 -0.3310 -0.2370 -0.2370 -0.1245 -0.1245 0.0657 0.0657 0.3342 0.3342 0.4100 0.4100 0.6064 0.6064 0.7702 0.7702 0.9065 0.9065 1.0518 1.0518 1.1543 1.1543 7.3518 7.3518 7.4921 7.4921 7.9213 7.9214 8.2215 8.2215 8.5706 8.5707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7507 0.3427 ( 30062 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3949 -23.3949 -23.3945 -23.3945 -11.5018 -11.5018 -11.3949 -11.3949 -11.1697 -11.1697 -11.1623 -11.1623 -8.1426 -8.1426 -8.1214 -8.1214 -7.3225 -7.3225 -7.2888 -7.2888 -7.2359 -7.2359 -7.2244 -7.2244 -0.6284 -0.6284 -0.3352 -0.3352 -0.2574 -0.2574 -0.1561 -0.1561 0.0890 0.0890 0.2563 0.2563 0.4124 0.4124 0.6047 0.6047 0.6827 0.6827 0.7935 0.7935 0.9872 0.9872 1.0728 1.0728 7.4951 7.4951 7.5564 7.5564 8.2291 8.2291 8.6193 8.6195 8.6926 8.6926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3176-0.0000 ( 30092 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4012 -23.4012 -23.3999 -23.3999 -11.5822 -11.5822 -11.3806 -11.3806 -11.2099 -11.2099 -11.1727 -11.1727 -8.1037 -8.1037 -8.0935 -8.0935 -7.2568 -7.2568 -7.2398 -7.2398 -7.2278 -7.2278 -7.2031 -7.2031 -0.9342 -0.9342 -0.2463 -0.2463 -0.0049 -0.0049 0.0952 0.0952 0.3068 0.3068 0.3947 0.3947 0.5544 0.5544 0.7122 0.7122 0.8199 0.8199 0.9484 0.9484 1.1105 1.1105 1.2672 1.2672 6.4419 6.4419 7.8233 7.8233 7.9064 7.9064 8.2311 8.2311 8.4109 8.4109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3176 0.3427 ( 30052 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4009 -23.4009 -23.4002 -23.4002 -11.5359 -11.5359 -11.4362 -11.4362 -11.1997 -11.1997 -11.1805 -11.1805 -8.0995 -8.0995 -8.0935 -8.0935 -7.2541 -7.2541 -7.2403 -7.2403 -7.2194 -7.2194 -7.2035 -7.2035 -0.6752 -0.6752 -0.3035 -0.3035 -0.0331 -0.0331 0.1469 0.1469 0.2835 0.2835 0.3462 0.3462 0.5361 0.5361 0.6463 0.6463 0.8147 0.8147 0.8968 0.8968 0.9750 0.9750 1.1390 1.1390 6.8957 6.8957 7.6074 7.6074 8.2562 8.2562 8.3173 8.3173 8.6113 8.6113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6929-0.0000 ( 30077 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3952 -23.3952 -23.3943 -23.3943 -11.5538 -11.5538 -11.3378 -11.3378 -11.1702 -11.1702 -11.1579 -11.1579 -8.1565 -8.1565 -8.1137 -8.1137 -7.3412 -7.3412 -7.2754 -7.2754 -7.2445 -7.2445 -7.2240 -7.2240 -0.8932 -0.8932 -0.2706 -0.2706 -0.2230 -0.2230 -0.1252 -0.1252 0.0876 0.0876 0.3319 0.3319 0.4232 0.4232 0.5906 0.5906 0.7217 0.7217 0.9438 0.9438 0.9832 0.9832 1.1498 1.1498 7.3736 7.3736 7.6029 7.6029 7.8323 7.8323 8.4159 8.4160 8.4267 8.4268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6929 0.3427 ( 30046 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3949 -23.3949 -23.3945 -23.3945 -11.5032 -11.5032 -11.3958 -11.3958 -11.1677 -11.1677 -11.1610 -11.1610 -8.1435 -8.1435 -8.1219 -8.1219 -7.3243 -7.3243 -7.2899 -7.2899 -7.2363 -7.2363 -7.2232 -7.2232 -0.6447 -0.6447 -0.3052 -0.3052 -0.1950 -0.1950 -0.1507 -0.1507 0.0998 0.0998 0.2279 0.2279 0.3732 0.3732 0.6053 0.6053 0.6631 0.6631 0.7848 0.7848 1.0067 1.0067 1.0504 1.0504 7.3711 7.3711 7.6630 7.6630 8.0624 8.0624 8.7098 8.7099 8.9196 8.9196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0683-0.0000 ( 30089 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3950 -23.3950 -23.3944 -23.3944 -11.5500 -11.5500 -11.3377 -11.3377 -11.1760 -11.1760 -11.1586 -11.1586 -8.1545 -8.1545 -8.1130 -8.1130 -7.3385 -7.3385 -7.2718 -7.2718 -7.2434 -7.2434 -7.2255 -7.2255 -0.8379 -0.8379 -0.3918 -0.3918 -0.2888 -0.2888 -0.1227 -0.1227 0.0319 0.0319 0.3327 0.3327 0.3868 0.3868 0.6317 0.6317 0.8411 0.8411 0.8979 0.8979 1.1172 1.1172 1.1579 1.1579 7.3618 7.3618 7.3713 7.3713 8.0608 8.0608 8.0975 8.0975 8.4187 8.4187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0683 0.3427 ( 30083 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3949 -23.3949 -23.3946 -23.3946 -11.4995 -11.4995 -11.3935 -11.3935 -11.1731 -11.1731 -11.1643 -11.1643 -8.1413 -8.1413 -8.1205 -8.1205 -7.3198 -7.3198 -7.2863 -7.2863 -7.2359 -7.2359 -7.2262 -7.2262 -0.6042 -0.6042 -0.4047 -0.4047 -0.2922 -0.2922 -0.1689 -0.1689 0.0670 0.0670 0.2594 0.2594 0.4753 0.4753 0.6001 0.6001 0.7106 0.7106 0.8219 0.8219 0.9775 0.9775 1.0895 1.0895 7.4286 7.4286 7.8586 7.8586 8.3543 8.3543 8.3841 8.3842 8.5278 8.5278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4331 0.0000 ( 30090 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4010 -23.4010 -23.4001 -23.4001 -11.5824 -11.5824 -11.3805 -11.3805 -11.2177 -11.2177 -11.1665 -11.1665 -8.1037 -8.1037 -8.0916 -8.0916 -7.2564 -7.2564 -7.2381 -7.2381 -7.2268 -7.2268 -7.2013 -7.2013 -0.9334 -0.9334 -0.2527 -0.2527 -0.0861 -0.0861 0.0716 0.0716 0.2887 0.2887 0.3924 0.3924 0.6118 0.6118 0.7384 0.7384 0.8697 0.8697 0.9401 0.9401 1.1357 1.1357 1.2442 1.2442 6.7231 6.7231 7.6284 7.6284 7.7896 7.7896 8.0526 8.0526 8.1855 8.1855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4331 0.3427 ( 30098 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4008 -23.4008 -23.4003 -23.4003 -11.5362 -11.5362 -11.4367 -11.4367 -11.2027 -11.2027 -11.1781 -11.1781 -8.0987 -8.0987 -8.0923 -8.0923 -7.2526 -7.2526 -7.2371 -7.2371 -7.2206 -7.2206 -7.2021 -7.2021 -0.6650 -0.6650 -0.3128 -0.3128 -0.0948 -0.0948 0.0568 0.0568 0.2824 0.2824 0.3963 0.3963 0.5484 0.5484 0.6538 0.6538 0.8347 0.8347 0.9395 0.9395 0.9993 0.9993 1.1323 1.1323 7.1622 7.1622 7.7433 7.7433 7.9031 7.9031 8.0959 8.0959 8.3164 8.3164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0577-0.0000 ( 30114 PWs) bands (ev): -42.6646 -42.6646 -42.6645 -42.6645 -23.4048 -23.4048 -23.4035 -23.4035 -11.6006 -11.6006 -11.4064 -11.4064 -11.2373 -11.2373 -11.1788 -11.1788 -8.0977 -8.0977 -8.0547 -8.0547 -7.2520 -7.2520 -7.2050 -7.2050 -7.1892 -7.1892 -7.1762 -7.1762 -0.9772 -0.9772 -0.3204 -0.3204 -0.1060 -0.1060 0.2984 0.2984 0.4500 0.4500 0.6204 0.6204 0.6971 0.6971 0.7373 0.7373 0.9848 0.9848 1.1136 1.1136 1.1838 1.1838 1.3072 1.3072 5.9385 5.9385 7.2397 7.2397 7.4704 7.4704 7.9668 7.9668 8.4166 8.4166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0577 0.3427 ( 30098 PWs) bands (ev): -42.6646 -42.6646 -42.6646 -42.6646 -23.4045 -23.4045 -23.4038 -23.4038 -11.5568 -11.5568 -11.4615 -11.4615 -11.2197 -11.2197 -11.1912 -11.1912 -8.0853 -8.0853 -8.0637 -8.0637 -7.2359 -7.2359 -7.2122 -7.2122 -7.1855 -7.1855 -7.1791 -7.1791 -0.7207 -0.7207 -0.3723 -0.3723 -0.1012 -0.1012 0.3674 0.3674 0.4230 0.4230 0.4731 0.4731 0.6783 0.6783 0.7833 0.7833 0.8634 0.8634 1.0114 1.0114 1.0961 1.0961 1.2017 1.2017 6.5029 6.5029 7.4202 7.4202 7.5304 7.5304 7.6444 7.6444 8.1404 8.1404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6352-0.0000 ( 30087 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3951 -23.3951 -23.3943 -23.3943 -11.5524 -11.5524 -11.3377 -11.3377 -11.1724 -11.1724 -11.1582 -11.1582 -8.1557 -8.1557 -8.1134 -8.1134 -7.3402 -7.3402 -7.2739 -7.2739 -7.2442 -7.2442 -7.2245 -7.2245 -0.8728 -0.8728 -0.3310 -0.3310 -0.2370 -0.2370 -0.1245 -0.1245 0.0657 0.0657 0.3342 0.3342 0.4100 0.4100 0.6064 0.6064 0.7702 0.7702 0.9065 0.9065 1.0518 1.0518 1.1543 1.1543 7.3518 7.3518 7.4921 7.4921 7.9213 7.9214 8.2215 8.2215 8.5706 8.7062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6352 0.3427 ( 30062 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3949 -23.3949 -23.3945 -23.3945 -11.5018 -11.5018 -11.3949 -11.3949 -11.1697 -11.1697 -11.1623 -11.1623 -8.1426 -8.1426 -8.1214 -8.1214 -7.3225 -7.3225 -7.2888 -7.2888 -7.2359 -7.2359 -7.2244 -7.2244 -0.6284 -0.6284 -0.3352 -0.3352 -0.2574 -0.2574 -0.1561 -0.1561 0.0890 0.0890 0.2563 0.2563 0.4124 0.4124 0.6047 0.6047 0.6827 0.6827 0.7935 0.7935 0.9872 0.9872 1.0728 1.0728 7.4951 7.4951 7.5564 7.5564 8.2291 8.2291 8.6193 8.6194 8.6926 8.6926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0106-0.0000 ( 30089 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3950 -23.3950 -23.3944 -23.3944 -11.5500 -11.5500 -11.3377 -11.3377 -11.1760 -11.1760 -11.1586 -11.1586 -8.1545 -8.1545 -8.1130 -8.1130 -7.3385 -7.3385 -7.2718 -7.2718 -7.2434 -7.2434 -7.2255 -7.2255 -0.8379 -0.8379 -0.3918 -0.3918 -0.2888 -0.2888 -0.1227 -0.1227 0.0319 0.0319 0.3327 0.3327 0.3868 0.3868 0.6317 0.6317 0.8411 0.8411 0.8979 0.8979 1.1172 1.1172 1.1579 1.1579 7.3618 7.3618 7.3713 7.3713 8.0608 8.0608 8.0975 8.0975 8.4187 8.4187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0106 0.3427 ( 30083 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.3949 -23.3949 -23.3946 -23.3946 -11.4995 -11.4995 -11.3935 -11.3935 -11.1731 -11.1731 -11.1643 -11.1643 -8.1413 -8.1413 -8.1205 -8.1205 -7.3198 -7.3198 -7.2863 -7.2863 -7.2359 -7.2359 -7.2262 -7.2262 -0.6042 -0.6042 -0.4047 -0.4047 -0.2922 -0.2922 -0.1689 -0.1689 0.0670 0.0670 0.2594 0.2594 0.4753 0.4753 0.6001 0.6001 0.7106 0.7106 0.8219 0.8219 0.9775 0.9775 1.0895 1.0895 7.4286 7.4286 7.8586 7.8586 8.3543 8.3543 8.3841 8.3841 8.5278 8.5278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.3859-0.0000 ( 30094 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4008 -23.4008 -23.4003 -23.4003 -11.5825 -11.5825 -11.3804 -11.3804 -11.2216 -11.2216 -11.1634 -11.1634 -8.1037 -8.1037 -8.0904 -8.0904 -7.2561 -7.2561 -7.2373 -7.2373 -7.2260 -7.2260 -7.2002 -7.2002 -0.9338 -0.9338 -0.2559 -0.2559 -0.0605 -0.0605 -0.0277 -0.0277 0.2470 0.2470 0.4428 0.4428 0.6451 0.6451 0.7533 0.7533 0.9134 0.9134 0.9212 0.9212 1.1752 1.1752 1.1976 1.1976 7.0720 7.0720 7.4649 7.4649 7.5226 7.5226 7.8724 7.8724 8.3884 8.3884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.3859 0.3427 ( 30119 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4007 -23.4007 -23.4004 -23.4004 -11.5364 -11.5364 -11.4371 -11.4371 -11.2043 -11.2043 -11.1769 -11.1769 -8.0983 -8.0983 -8.0915 -8.0915 -7.2519 -7.2519 -7.2344 -7.2344 -7.2218 -7.2218 -7.2012 -7.2012 -0.6593 -0.6593 -0.3176 -0.3176 -0.0886 -0.0886 -0.0398 -0.0398 0.2832 0.2832 0.4144 0.4144 0.6072 0.6072 0.6239 0.6239 0.8413 0.8413 0.9610 0.9610 1.0179 1.0179 1.1260 1.1260 7.5211 7.5212 7.6268 7.6268 7.8635 7.8636 7.9687 7.9687 8.2014 8.2014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1154-0.0000 ( 30108 PWs) bands (ev): -42.6646 -42.6646 -42.6645 -42.6645 -23.4045 -23.4045 -23.4038 -23.4038 -11.6050 -11.6050 -11.4062 -11.4062 -11.2445 -11.2445 -11.1673 -11.1673 -8.0983 -8.0983 -8.0533 -8.0533 -7.2544 -7.2544 -7.2055 -7.2055 -7.1849 -7.1849 -7.1750 -7.1750 -1.0218 -1.0218 -0.2951 -0.2951 -0.0568 -0.0568 0.3481 0.3481 0.4322 0.4322 0.6245 0.6245 0.7469 0.7469 0.8004 0.8004 0.9762 0.9762 1.0198 1.0198 1.1414 1.1414 1.2039 1.2039 6.5552 6.5552 6.9053 6.9053 7.3159 7.3159 7.7252 7.7252 8.3794 8.3794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1154 0.3427 ( 30089 PWs) bands (ev): -42.6646 -42.6646 -42.6645 -42.6645 -23.4043 -23.4043 -23.4040 -23.4040 -11.5613 -11.5613 -11.4648 -11.4648 -11.2194 -11.2194 -11.1836 -11.1836 -8.0857 -8.0857 -8.0633 -8.0633 -7.2383 -7.2383 -7.2156 -7.2156 -7.1801 -7.1801 -7.1753 -7.1753 -0.7388 -0.7388 -0.3482 -0.3482 -0.0285 -0.0285 0.2275 0.2275 0.4041 0.4041 0.5304 0.5304 0.7128 0.7128 0.7864 0.7864 0.8886 0.8886 0.9685 0.9685 1.0934 1.0934 1.1719 1.1719 6.9084 6.9084 7.1496 7.1496 7.5092 7.5092 7.6238 7.6238 8.0357 8.0357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2599-0.0000 ( 30090 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4010 -23.4010 -23.4001 -23.4001 -11.5824 -11.5824 -11.3805 -11.3805 -11.2177 -11.2177 -11.1665 -11.1665 -8.1037 -8.1037 -8.0916 -8.0916 -7.2564 -7.2564 -7.2381 -7.2381 -7.2268 -7.2268 -7.2013 -7.2013 -0.9334 -0.9334 -0.2527 -0.2527 -0.0861 -0.0861 0.0716 0.0716 0.2887 0.2887 0.3924 0.3924 0.6118 0.6118 0.7384 0.7384 0.8697 0.8697 0.9401 0.9401 1.1357 1.1357 1.2442 1.2442 6.7231 6.7231 7.6284 7.6284 7.7896 7.7896 8.0526 8.0526 8.1855 8.1855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2599 0.3427 ( 30098 PWs) bands (ev): -42.6645 -42.6645 -42.6645 -42.6645 -23.4008 -23.4008 -23.4003 -23.4003 -11.5362 -11.5362 -11.4367 -11.4367 -11.2027 -11.2027 -11.1781 -11.1781 -8.0987 -8.0987 -8.0923 -8.0923 -7.2526 -7.2526 -7.2371 -7.2371 -7.2206 -7.2206 -7.2021 -7.2021 -0.6650 -0.6650 -0.3128 -0.3128 -0.0948 -0.0948 0.0568 0.0568 0.2824 0.2824 0.3963 0.3963 0.5484 0.5484 0.6538 0.6538 0.8347 0.8347 0.9395 0.9395 0.9993 0.9993 1.1323 1.1323 7.1622 7.1622 7.7433 7.7433 7.9031 7.9031 8.0959 8.0959 8.3164 8.3164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4920 ev ! total energy = -268.37926758 Ry Harris-Foulkes estimate = -268.37926756 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.34630832 Ry hartree contribution = 46.35331693 Ry xc contribution = -81.06231812 Ry ewald contribution = -169.32395806 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file RbLiBr2.save init_run : 7.00s CPU 7.19s WALL ( 1 calls) electrons : 139.05s CPU 140.23s WALL ( 1 calls) Called by init_run: wfcinit : 6.49s CPU 6.57s WALL ( 1 calls) potinit : 0.05s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 119.13s CPU 120.08s WALL ( 8 calls) sum_band : 19.18s CPU 19.33s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.11s CPU 0.13s WALL ( 8 calls) newd : 0.54s CPU 0.59s WALL ( 8 calls) mix_rho : 0.07s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 442 calls) cegterg : 116.22s CPU 117.03s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.57s WALL ( 208 calls) addusdens : 0.50s CPU 0.51s WALL ( 8 calls) Called by *egterg: h_psi : 96.87s CPU 97.61s WALL ( 1022 calls) s_psi : 1.78s CPU 1.80s WALL ( 1022 calls) g_psi : 0.14s CPU 0.12s WALL ( 788 calls) cdiaghg : 13.66s CPU 13.66s WALL ( 970 calls) cegterg:over : 3.33s CPU 3.33s WALL ( 788 calls) cegterg:upda : 2.83s CPU 2.85s WALL ( 788 calls) cegterg:last : 0.94s CPU 0.95s WALL ( 208 calls) cdiaghg:chol : 0.62s CPU 0.58s WALL ( 970 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 970 calls) cdiaghg:para : 0.86s CPU 0.83s WALL ( 1940 calls) Called by h_psi: h_psi:vloc : 92.38s CPU 93.04s WALL ( 1022 calls) h_psi:vnl : 4.24s CPU 4.38s WALL ( 1022 calls) add_vuspsi : 1.96s CPU 1.99s WALL ( 1022 calls) General routines calbec : 3.04s CPU 3.15s WALL ( 1230 calls) fft : 0.20s CPU 0.21s WALL ( 154 calls) fftw : 103.91s CPU 104.83s WALL ( 170736 calls) Parallel routines fft_scatter : 44.63s CPU 44.90s WALL ( 170890 calls) PWSCF : 2m36.43s CPU 2m40.97s WALL This run was terminated on: 4:17:33 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=