Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 89 24 3318 3318 475 Max 90 90 25 3322 3322 477 Sum 3205 3205 871 119485 119485 17153 bravais-lattice index = 14 lattice parameter (alat) = 10.6099 a.u. unit-cell volume = 844.5415 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 10.609917 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) Re 15.00 186.20700 Re( 1.00) Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 119485 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 846, 88) NL pseudopotentials 1.29 Mb ( 423, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3319) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.54 Mb ( 846, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.54 Mb ( 200, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.97987, renormalised to 74.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 79.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 16.4 secs total energy = -526.74302274 Ry Harris-Foulkes estimate = -529.83999181 Ry estimated scf accuracy < 3.93037016 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 4.5 total cpu time spent up to now is 29.0 secs total energy = -525.62772637 Ry Harris-Foulkes estimate = -532.20691535 Ry estimated scf accuracy < 18.43243234 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 4.2 total cpu time spent up to now is 38.7 secs total energy = -528.86241531 Ry Harris-Foulkes estimate = -529.02787419 Ry estimated scf accuracy < 0.47784883 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 4.1 total cpu time spent up to now is 47.7 secs total energy = -528.97802709 Ry Harris-Foulkes estimate = -529.02031958 Ry estimated scf accuracy < 0.10479581 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.7 total cpu time spent up to now is 58.5 secs total energy = -529.00940153 Ry Harris-Foulkes estimate = -529.01149394 Ry estimated scf accuracy < 0.00569803 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.70E-06, avg # of iterations = 8.9 total cpu time spent up to now is 70.9 secs total energy = -529.01072383 Ry Harris-Foulkes estimate = -529.01086697 Ry estimated scf accuracy < 0.00022329 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 5.7 total cpu time spent up to now is 82.4 secs total energy = -529.01076973 Ry Harris-Foulkes estimate = -529.01081317 Ry estimated scf accuracy < 0.00011371 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 90.2 secs total energy = -529.01078420 Ry Harris-Foulkes estimate = -529.01078668 Ry estimated scf accuracy < 0.00000550 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-09, avg # of iterations = 3.9 total cpu time spent up to now is 101.4 secs total energy = -529.01078779 Ry Harris-Foulkes estimate = -529.01078820 Ry estimated scf accuracy < 0.00000171 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.1 total cpu time spent up to now is 108.2 secs total energy = -529.01078772 Ry Harris-Foulkes estimate = -529.01078787 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-10, avg # of iterations = 3.7 total cpu time spent up to now is 116.4 secs total energy = -529.01078779 Ry Harris-Foulkes estimate = -529.01078780 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 3.9 total cpu time spent up to now is 126.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15009 PWs) bands (ev): -72.5392 -72.5392 -42.4917 -42.4917 -34.2940 -34.2940 -31.6734 -31.6734 -31.6734 -31.6734 -24.4756 -24.4756 -24.4292 -24.4292 -9.4016 -9.4016 -8.5615 -8.5615 -8.5615 -8.5615 -7.8268 -7.8268 -7.4032 -7.4032 -7.3931 -7.3931 -7.3931 -7.3931 -7.1971 -7.1971 -6.3028 -6.3028 -6.3028 -6.3028 -6.0643 -6.0643 -6.0643 -6.0643 3.3302 3.3302 3.3302 3.3302 3.4718 3.4718 3.8632 3.8632 3.9797 3.9797 3.9797 3.9797 5.4575 5.4575 5.9818 5.9818 5.9818 5.9818 7.3593 7.3593 7.3593 7.3593 7.3754 7.3754 7.9076 7.9076 8.0701 8.0701 8.0701 8.0701 8.6251 8.6251 8.6438 8.6438 8.6438 8.6438 11.2159 11.2159 11.2159 11.2159 11.6400 11.6400 13.9878 13.9878 13.9878 13.9878 14.5048 14.5048 15.4931 15.5129 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 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 0.2449 ( 14902 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6735 -31.6735 -31.6734 -31.6734 -24.4705 -24.4705 -24.4332 -24.4332 -9.4278 -9.4278 -8.6077 -8.6077 -8.6009 -8.6009 -7.9112 -7.9112 -7.7189 -7.7189 -7.4105 -7.4105 -7.1889 -7.1889 -7.0480 -7.0480 -6.2229 -6.2229 -6.1242 -6.1242 -6.0411 -6.0411 -6.0050 -6.0050 3.2192 3.2192 3.3243 3.3243 3.4506 3.4506 3.8050 3.8050 3.8125 3.8125 4.0751 4.0751 5.5006 5.5006 6.0312 6.0312 6.2269 6.2269 7.1052 7.1052 7.1079 7.1079 7.4353 7.4353 7.5478 7.5478 7.9297 7.9297 8.0224 8.0224 8.4639 8.4639 8.4986 8.4986 8.5486 8.5486 11.2675 11.2675 11.3601 11.3601 11.7594 11.7594 14.4268 14.4268 14.4347 14.4347 15.0080 15.0080 15.7707 15.7751 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 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 0.4899 ( 14908 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6734 -31.6734 -24.4581 -24.4581 -24.4439 -24.4439 -9.4652 -9.4652 -8.6778 -8.6778 -8.6617 -8.6617 -8.1065 -8.1065 -7.8308 -7.8308 -7.4319 -7.4319 -7.1418 -7.1418 -6.8261 -6.8261 -6.1289 -6.1289 -5.9770 -5.9770 -5.9336 -5.9336 -5.8529 -5.8529 3.0059 3.0059 3.3003 3.3003 3.3840 3.3840 3.5911 3.5911 3.6564 3.6564 4.5738 4.5738 5.3320 5.3320 6.2727 6.2727 6.5169 6.5169 6.7312 6.7312 6.7957 6.7957 6.8052 6.8052 7.5811 7.5811 7.9104 7.9104 8.0199 8.0199 8.1397 8.1397 8.2106 8.2106 8.3713 8.3713 11.3100 11.3100 11.5176 11.5176 11.8901 11.8901 15.4257 15.4257 15.4725 15.4725 15.8388 15.8388 16.0690 16.0728 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 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 0.2309-0.0816 ( 14902 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6735 -31.6735 -31.6734 -31.6734 -24.4705 -24.4705 -24.4332 -24.4332 -9.4278 -9.4278 -8.6077 -8.6077 -8.6009 -8.6009 -7.9112 -7.9112 -7.7189 -7.7189 -7.4105 -7.4105 -7.1889 -7.1889 -7.0480 -7.0480 -6.2229 -6.2229 -6.1242 -6.1242 -6.0411 -6.0411 -6.0050 -6.0050 3.2192 3.2192 3.3243 3.3243 3.4506 3.4506 3.8050 3.8050 3.8125 3.8125 4.0751 4.0751 5.5006 5.5006 6.0312 6.0312 6.2269 6.2269 7.1052 7.1052 7.1079 7.1079 7.4353 7.4353 7.5478 7.5478 7.9297 7.9297 8.0224 8.0224 8.4639 8.4639 8.4986 8.4986 8.5486 8.5486 11.2675 11.2675 11.3601 11.3601 11.7594 11.7594 14.4268 14.4268 14.4347 14.4347 15.0080 15.0080 15.7714 15.7786 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 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 0.2309 0.1633 ( 14888 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6735 -31.6735 -31.6735 -31.6735 -24.4693 -24.4693 -24.4340 -24.4340 -9.4432 -9.4432 -8.6660 -8.6660 -8.5527 -8.5527 -7.9216 -7.9216 -7.7835 -7.7835 -7.4417 -7.4417 -7.1417 -7.1417 -7.0212 -7.0212 -6.1543 -6.1543 -6.1029 -6.1029 -6.0482 -6.0482 -5.9768 -5.9768 3.1840 3.1840 3.2830 3.2830 3.4768 3.4768 3.5981 3.5981 3.9785 3.9785 4.1460 4.1460 5.5706 5.5706 5.9968 5.9968 6.1910 6.1910 7.1066 7.1066 7.1909 7.1909 7.1988 7.1988 7.6398 7.6398 7.8253 7.8253 7.8643 7.8643 8.3717 8.3717 8.4113 8.4113 8.6105 8.6105 11.1244 11.1244 11.5224 11.5224 11.8892 11.8892 14.5364 14.5364 14.5426 14.5426 15.2097 15.2097 15.6177 15.6177 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 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 0.2309 0.4082 ( 14902 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6735 -31.6735 -24.4607 -24.4607 -24.4411 -24.4411 -9.4812 -9.4812 -8.7405 -8.7405 -8.6004 -8.6004 -8.0247 -8.0247 -7.8830 -7.8830 -7.5211 -7.5211 -7.0468 -7.0468 -6.8737 -6.8737 -6.0513 -6.0513 -6.0020 -6.0020 -5.9182 -5.9182 -5.8760 -5.8760 3.0389 3.0389 3.1911 3.1911 3.4224 3.4224 3.4916 3.4916 3.8106 3.8106 4.5630 4.5630 5.5680 5.5680 6.0921 6.0921 6.3496 6.3496 6.7416 6.7416 6.9118 6.9118 7.1771 7.1771 7.2889 7.2889 7.7075 7.7075 7.8189 7.8189 8.0727 8.0727 8.1793 8.1793 8.4772 8.4772 11.1804 11.1804 11.6748 11.6748 12.0498 12.0498 15.2535 15.2535 15.3641 15.3641 15.7929 15.7929 16.1318 16.1319 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 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 0.2309-0.5715 ( 14898 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6735 -31.6735 -24.4521 -24.4521 -24.4491 -24.4491 -9.4829 -9.4829 -8.7604 -8.7604 -8.6741 -8.6741 -8.0495 -8.0495 -7.8473 -7.8473 -7.5914 -7.5914 -7.0003 -7.0003 -6.8303 -6.8303 -6.0280 -6.0280 -5.9674 -5.9674 -5.8708 -5.8708 -5.8247 -5.8247 3.0186 3.0186 3.2151 3.2151 3.3549 3.3549 3.5105 3.5105 3.6040 3.6040 4.7518 4.7518 5.5454 5.5454 6.1854 6.1854 6.4710 6.4710 6.7400 6.7400 6.7767 6.7767 6.8182 6.8182 7.3331 7.3331 7.5529 7.5529 7.9567 7.9567 8.0633 8.0633 8.1240 8.1240 8.2536 8.2536 11.3690 11.3690 11.6102 11.6102 12.0182 12.0182 15.8142 15.8142 16.0929 16.0929 16.1683 16.1684 16.2345 16.2348 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 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 0.2309-0.3266 ( 14907 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6736 -31.6736 -31.6735 -31.6735 -24.4635 -24.4635 -24.4389 -24.4389 -9.4578 -9.4578 -8.6732 -8.6732 -8.6535 -8.6535 -7.9709 -7.9709 -7.8368 -7.8368 -7.5108 -7.5108 -7.0365 -7.0365 -6.9583 -6.9583 -6.0985 -6.0985 -6.0211 -6.0211 -5.9548 -5.9548 -5.9353 -5.9353 3.1281 3.1281 3.2650 3.2650 3.4174 3.4174 3.5906 3.5906 3.7008 3.7008 4.3877 4.3877 5.6096 5.6096 5.9825 5.9825 6.4616 6.4616 6.7570 6.7570 7.0492 7.0492 7.3171 7.3171 7.3632 7.3632 7.5643 7.5643 7.9995 7.9995 8.2400 8.2400 8.3267 8.3267 8.4136 8.4136 11.3510 11.3510 11.4910 11.4910 11.8905 11.8905 15.0095 15.0095 15.1152 15.1153 15.6519 15.6519 16.0415 16.0415 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 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 0.4619-0.1633 ( 14908 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6734 -31.6734 -24.4581 -24.4581 -24.4439 -24.4439 -9.4652 -9.4652 -8.6778 -8.6778 -8.6617 -8.6617 -8.1065 -8.1065 -7.8308 -7.8308 -7.4319 -7.4319 -7.1418 -7.1418 -6.8261 -6.8261 -6.1289 -6.1289 -5.9770 -5.9770 -5.9336 -5.9336 -5.8529 -5.8529 3.0059 3.0059 3.3003 3.3003 3.3840 3.3840 3.5911 3.5911 3.6564 3.6564 4.5738 4.5738 5.3320 5.3320 6.2727 6.2727 6.5169 6.5169 6.7312 6.7312 6.7957 6.7957 6.8052 6.8052 7.5811 7.5811 7.9104 7.9104 8.0199 8.0199 8.1397 8.1397 8.2106 8.2106 8.3713 8.3713 11.3100 11.3100 11.5176 11.5176 11.8901 11.8901 15.4257 15.4257 15.4725 15.4725 15.8387 15.8389 16.0681 16.0729 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 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 0.4619 0.0816 ( 14902 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6735 -31.6735 -24.4607 -24.4607 -24.4411 -24.4411 -9.4812 -9.4812 -8.7405 -8.7405 -8.6004 -8.6004 -8.0247 -8.0247 -7.8830 -7.8830 -7.5211 -7.5211 -7.0468 -7.0468 -6.8737 -6.8737 -6.0513 -6.0513 -6.0020 -6.0020 -5.9182 -5.9182 -5.8760 -5.8760 3.0389 3.0389 3.1911 3.1911 3.4224 3.4224 3.4916 3.4916 3.8106 3.8106 4.5630 4.5630 5.5680 5.5680 6.0921 6.0921 6.3496 6.3496 6.7416 6.7416 6.9118 6.9118 7.1771 7.1771 7.2889 7.2889 7.7075 7.7075 7.8189 7.8189 8.0727 8.0727 8.1793 8.1793 8.4772 8.4772 11.1804 11.1804 11.6748 11.6748 12.0498 12.0498 15.2535 15.2535 15.3641 15.3641 15.7929 15.7929 16.1318 16.1318 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 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 0.4619 0.3266 ( 14880 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6738 -31.6738 -31.6735 -31.6735 -24.4591 -24.4591 -24.4419 -24.4419 -9.5318 -9.5318 -8.7634 -8.7634 -8.5384 -8.5384 -8.0701 -8.0701 -8.0221 -8.0221 -7.4927 -7.4927 -7.0778 -7.0778 -6.7743 -6.7743 -6.0386 -6.0386 -5.9112 -5.9112 -5.8538 -5.8538 -5.8239 -5.8239 2.8961 2.8961 2.9950 2.9950 3.4475 3.4475 3.5302 3.5302 3.9837 3.9837 4.8643 4.8643 5.6246 5.6246 5.9717 5.9717 6.1727 6.1727 6.7391 6.7391 6.9730 6.9730 6.9847 6.9847 7.0442 7.0442 7.6309 7.6309 7.6796 7.6796 7.8877 7.8877 7.9788 7.9788 8.5668 8.5668 10.9086 10.9086 11.9526 11.9526 12.3297 12.3297 15.4385 15.4385 15.5340 15.5340 15.6919 15.6919 16.4268 16.4269 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 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 0.4619-0.6532 ( 14905 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6738 -31.6738 -31.6736 -31.6736 -24.4547 -24.4547 -24.4459 -24.4459 -9.5240 -9.5240 -8.8081 -8.8081 -8.6023 -8.6023 -8.0460 -8.0460 -7.9475 -7.9475 -7.6111 -7.6111 -6.9946 -6.9946 -6.7721 -6.7721 -6.0070 -6.0070 -5.9031 -5.9031 -5.8343 -5.8343 -5.7922 -5.7922 2.9244 2.9244 3.0282 3.0282 3.3881 3.3881 3.4985 3.4985 3.8015 3.8015 4.9756 4.9756 5.7238 5.7238 6.0910 6.0910 6.1779 6.1779 6.7110 6.7110 6.8842 6.8842 6.9007 6.9007 7.0075 7.0075 7.4724 7.4724 7.8045 7.8045 7.8276 7.8276 7.8745 7.8745 8.4520 8.4520 11.0821 11.0821 11.8968 11.8968 12.2822 12.2822 15.7980 15.7980 15.8585 15.8585 16.0249 16.0249 16.4796 16.4796 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 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 0.4619-0.4082 ( 14898 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6735 -31.6735 -24.4521 -24.4521 -24.4491 -24.4491 -9.4829 -9.4829 -8.7604 -8.7604 -8.6741 -8.6741 -8.0495 -8.0495 -7.8473 -7.8473 -7.5914 -7.5914 -7.0003 -7.0003 -6.8303 -6.8303 -6.0280 -6.0280 -5.9674 -5.9674 -5.8708 -5.8708 -5.8247 -5.8247 3.0186 3.0186 3.2151 3.2151 3.3549 3.3549 3.5105 3.5105 3.6040 3.6040 4.7518 4.7518 5.5454 5.5454 6.1854 6.1854 6.4710 6.4710 6.7400 6.7400 6.7767 6.7767 6.8182 6.8182 7.3331 7.3331 7.5529 7.5529 7.9567 7.9567 8.0633 8.0633 8.1240 8.1240 8.2536 8.2536 11.3690 11.3690 11.6102 11.6102 12.0182 12.0182 15.8142 15.8142 16.0929 16.0930 16.1683 16.1684 16.2345 16.2348 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 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 = 0.2000 0.3464-0.2449 ( 14902 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6735 -31.6735 -24.4607 -24.4607 -24.4411 -24.4411 -9.4812 -9.4812 -8.7405 -8.7405 -8.6004 -8.6004 -8.0247 -8.0247 -7.8830 -7.8830 -7.5211 -7.5211 -7.0468 -7.0468 -6.8737 -6.8737 -6.0513 -6.0513 -6.0020 -6.0020 -5.9182 -5.9182 -5.8760 -5.8760 3.0389 3.0389 3.1911 3.1911 3.4224 3.4224 3.4916 3.4916 3.8106 3.8106 4.5630 4.5630 5.5680 5.5680 6.0921 6.0921 6.3496 6.3496 6.7416 6.7416 6.9118 6.9118 7.1771 7.1771 7.2889 7.2889 7.7075 7.7075 7.8189 7.8189 8.0727 8.0727 8.1793 8.1793 8.4772 8.4772 11.1804 11.1804 11.6748 11.6748 12.0498 12.0498 15.2535 15.2535 15.3641 15.3641 15.7929 15.7929 16.1318 16.1318 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 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 = 0.2000 0.3464 0.0000 ( 14907 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6736 -31.6736 -31.6735 -31.6735 -24.4635 -24.4635 -24.4389 -24.4389 -9.4578 -9.4578 -8.6732 -8.6732 -8.6535 -8.6535 -7.9709 -7.9709 -7.8368 -7.8368 -7.5108 -7.5108 -7.0365 -7.0365 -6.9583 -6.9583 -6.0985 -6.0985 -6.0211 -6.0211 -5.9548 -5.9548 -5.9353 -5.9353 3.1281 3.1281 3.2650 3.2650 3.4174 3.4174 3.5906 3.5906 3.7008 3.7008 4.3877 4.3877 5.6096 5.6096 5.9825 5.9825 6.4616 6.4616 6.7570 6.7570 7.0492 7.0492 7.3171 7.3171 7.3632 7.3632 7.5643 7.5643 7.9995 7.9995 8.2400 8.2400 8.3267 8.3267 8.4136 8.4136 11.3510 11.3510 11.4910 11.4910 11.8905 11.8905 15.0095 15.0095 15.1152 15.1152 15.6519 15.6519 16.0415 16.0415 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 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 = 0.2000 0.3464-0.7348 ( 14936 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6736 -31.6736 -24.4541 -24.4541 -24.4468 -24.4468 -9.5018 -9.5018 -8.8256 -8.8256 -8.6163 -8.6163 -8.0157 -8.0157 -7.8848 -7.8848 -7.6606 -7.6606 -6.9487 -6.9487 -6.8256 -6.8256 -5.9782 -5.9782 -5.9542 -5.9542 -5.8609 -5.8609 -5.8033 -5.8033 3.0219 3.0219 3.1045 3.1045 3.3213 3.3213 3.5066 3.5066 3.6771 3.6771 4.8745 4.8745 5.7411 5.7411 6.0558 6.0558 6.3175 6.3175 6.7477 6.7477 6.8259 6.8259 6.9400 6.9400 7.2271 7.2271 7.3686 7.3686 7.7619 7.7619 7.8499 7.8499 8.0971 8.0971 8.3442 8.3442 11.3039 11.3039 11.6703 11.6703 12.2110 12.2110 15.8065 15.8065 16.0392 16.0393 16.2083 16.2083 16.3783 16.3784 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 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 = 0.2000-0.5774 0.0816 ( 14898 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6735 -31.6735 -24.4521 -24.4521 -24.4491 -24.4491 -9.4829 -9.4829 -8.7604 -8.7604 -8.6741 -8.6741 -8.0495 -8.0495 -7.8473 -7.8473 -7.5914 -7.5914 -7.0003 -7.0003 -6.8303 -6.8303 -6.0280 -6.0280 -5.9674 -5.9674 -5.8708 -5.8708 -5.8247 -5.8247 3.0186 3.0186 3.2151 3.2151 3.3549 3.3549 3.5105 3.5105 3.6040 3.6040 4.7518 4.7518 5.5454 5.5454 6.1854 6.1854 6.4710 6.4710 6.7400 6.7400 6.7767 6.7767 6.8182 6.8182 7.3331 7.3331 7.5529 7.5529 7.9567 7.9567 8.0633 8.0633 8.1240 8.1240 8.2536 8.2536 11.3690 11.3690 11.6102 11.6102 12.0182 12.0182 15.8142 15.8142 16.0929 16.0929 16.1684 16.1684 16.2346 16.2348 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 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 = 0.2000-0.5774 0.5715 ( 14936 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6737 -31.6737 -31.6736 -31.6736 -24.4541 -24.4541 -24.4468 -24.4468 -9.5018 -9.5018 -8.8256 -8.8256 -8.6163 -8.6163 -8.0157 -8.0157 -7.8848 -7.8848 -7.6606 -7.6606 -6.9487 -6.9487 -6.8256 -6.8256 -5.9782 -5.9782 -5.9542 -5.9542 -5.8609 -5.8609 -5.8033 -5.8033 3.0219 3.0219 3.1045 3.1045 3.3213 3.3213 3.5066 3.5066 3.6771 3.6771 4.8745 4.8745 5.7411 5.7411 6.0558 6.0558 6.3175 6.3175 6.7477 6.7477 6.8259 6.8259 6.9400 6.9400 7.2271 7.2271 7.3686 7.3686 7.7619 7.7619 7.8499 7.8499 8.0971 8.0971 8.3442 8.3442 11.3039 11.3039 11.6703 11.6703 12.2110 12.2110 15.8065 15.8065 16.0392 16.0393 16.2083 16.2083 16.3783 16.3783 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 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 = 0.2000-0.5774-0.4082 ( 14905 PWs) bands (ev): -72.5391 -72.5391 -42.4917 -42.4917 -34.2940 -34.2940 -31.6738 -31.6738 -31.6736 -31.6736 -24.4547 -24.4547 -24.4459 -24.4459 -9.5240 -9.5240 -8.8081 -8.8081 -8.6023 -8.6023 -8.0460 -8.0460 -7.9475 -7.9475 -7.6111 -7.6111 -6.9946 -6.9946 -6.7721 -6.7721 -6.0070 -6.0070 -5.9031 -5.9031 -5.8343 -5.8343 -5.7922 -5.7922 2.9244 2.9244 3.0282 3.0282 3.3881 3.3881 3.4985 3.4985 3.8015 3.8015 4.9756 4.9756 5.7238 5.7238 6.0910 6.0910 6.1779 6.1779 6.7110 6.7110 6.8842 6.8842 6.9007 6.9007 7.0075 7.0075 7.4724 7.4724 7.8045 7.8045 7.8276 7.8276 7.8745 7.8745 8.4520 8.4520 11.0821 11.0821 11.8968 11.8968 12.2822 12.2822 15.7980 15.7980 15.8585 15.8585 16.0249 16.0249 16.4796 16.4796 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 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 9.5480 ev ! total energy = -529.01078780 Ry Harris-Foulkes estimate = -529.01078780 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.08297123 Ry hartree contribution = 127.72273970 Ry xc contribution = -125.50942488 Ry ewald contribution = -351.14113140 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr2LiReO6.save init_run : 3.41s CPU 3.52s WALL ( 1 calls) electrons : 118.96s CPU 120.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.02s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.89s CPU 103.78s WALL ( 12 calls) sum_band : 14.63s CPU 14.74s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.33s CPU 1.37s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.44s WALL ( 475 calls) cegterg : 98.55s CPU 99.34s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 228 calls) addusdens : 1.17s CPU 1.18s WALL ( 12 calls) Called by *egterg: h_psi : 63.55s CPU 63.98s WALL ( 1317 calls) s_psi : 3.86s CPU 3.93s WALL ( 1317 calls) g_psi : 0.17s CPU 0.18s WALL ( 1070 calls) cdiaghg : 17.88s CPU 18.06s WALL ( 1298 calls) cegterg:over : 5.12s CPU 5.09s WALL ( 1070 calls) cegterg:upda : 5.31s CPU 5.33s WALL ( 1070 calls) cegterg:last : 1.35s CPU 1.40s WALL ( 228 calls) cdiaghg:chol : 1.07s CPU 1.07s WALL ( 1298 calls) cdiaghg:inve : 0.77s CPU 0.75s WALL ( 1298 calls) cdiaghg:para : 1.28s CPU 1.38s WALL ( 2596 calls) Called by h_psi: h_psi:vloc : 55.34s CPU 55.74s WALL ( 1317 calls) h_psi:vnl : 7.91s CPU 7.94s WALL ( 1317 calls) add_vuspsi : 3.93s CPU 3.92s WALL ( 1317 calls) General routines calbec : 5.26s CPU 5.36s WALL ( 1545 calls) fft : 0.11s CPU 0.12s WALL ( 243 calls) fftw : 61.80s CPU 62.14s WALL ( 263720 calls) Parallel routines fft_scatter : 19.95s CPU 19.62s WALL ( 263963 calls) PWSCF : 2m 8.33s CPU 2m11.22s WALL This run was terminated on: 20:38:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=