Program PWSCF v.5.1.1 starts on 8Dec2015 at 5: 9: 5 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 37 10 3216 1201 184 Max 73 38 11 3221 1226 193 Sum 3489 1813 517 154467 58269 9045 bravais-lattice index = 14 lattice parameter (alat) = 11.9525 a.u. unit-cell volume = 1707.5684 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 306.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.952517 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /home/autes/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 PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ir 9.00 192.21700 Ir( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 154467 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 58269 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 320, 116) NL pseudopotentials 1.00 Mb ( 160, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3219) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 320, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 95.96835, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 3.1 total cpu time spent up to now is 88.2 secs total energy = -555.30223566 Ry Harris-Foulkes estimate = -555.44342519 Ry estimated scf accuracy < 0.38956225 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 106.3 secs total energy = -555.35784496 Ry Harris-Foulkes estimate = -555.37741551 Ry estimated scf accuracy < 0.08756654 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 5.3 total cpu time spent up to now is 126.8 secs total energy = -555.36364638 Ry Harris-Foulkes estimate = -555.36853160 Ry estimated scf accuracy < 0.02675049 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 4.5 total cpu time spent up to now is 144.6 secs total energy = -555.36584073 Ry Harris-Foulkes estimate = -555.36608691 Ry estimated scf accuracy < 0.00287120 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.99E-06, avg # of iterations = 8.6 total cpu time spent up to now is 185.4 secs total energy = -555.36640857 Ry Harris-Foulkes estimate = -555.36650075 Ry estimated scf accuracy < 0.00039981 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 3.9 total cpu time spent up to now is 206.3 secs total energy = -555.36648781 Ry Harris-Foulkes estimate = -555.36647994 Ry estimated scf accuracy < 0.00004960 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 3.5 total cpu time spent up to now is 227.4 secs total energy = -555.36649503 Ry Harris-Foulkes estimate = -555.36649724 Ry estimated scf accuracy < 0.00001070 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.5 total cpu time spent up to now is 247.4 secs total energy = -555.36649758 Ry Harris-Foulkes estimate = -555.36649745 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 4.2 total cpu time spent up to now is 280.7 secs total energy = -555.36649804 Ry Harris-Foulkes estimate = -555.36649800 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 298.7 secs total energy = -555.36649809 Ry Harris-Foulkes estimate = -555.36649806 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 2.1 total cpu time spent up to now is 317.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7153 PWs) bands (ev): -23.8615 -23.8615 -23.8236 -23.8236 -23.8236 -23.8236 -23.8235 -23.8235 -6.7722 -6.7722 -6.7706 -6.7706 -6.7706 -6.7706 -6.6228 -6.6228 -5.7319 -5.7319 -5.7319 -5.7319 -5.6955 -5.6955 -5.6042 -5.6042 -5.6042 -5.6042 -5.5389 -5.5389 -5.4747 -5.4747 -5.4747 -5.4747 -1.0001 -1.0001 0.1843 0.1843 0.2569 0.2569 0.2569 0.2569 5.0181 5.0181 5.0181 5.0181 5.1387 5.1387 5.8253 5.8253 5.8253 5.8253 6.1472 6.1472 6.6779 6.6779 6.6779 6.6779 7.2301 7.2301 7.2701 7.2701 7.2701 7.2701 8.0466 8.0466 8.2724 8.2724 8.2946 8.2946 8.2946 8.2946 8.6877 8.6877 8.6877 8.6877 8.7772 8.7772 8.9744 8.9744 8.9744 8.9744 9.1864 9.1864 9.5199 9.5199 9.5199 9.5199 9.7503 9.7503 9.9230 9.9230 10.2139 10.2139 10.2139 10.2139 10.8925 10.8925 10.8925 10.8925 11.9062 11.9062 11.9062 11.9062 12.0070 12.0070 13.1145 13.1145 13.2478 13.2478 13.2478 13.2478 13.5807 13.5807 14.6392 14.6392 14.6392 14.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 7268 PWs) bands (ev): -23.8571 -23.8571 -23.8333 -23.8333 -23.8223 -23.8223 -23.8193 -23.8193 -6.7896 -6.7821 -6.7785 -6.7734 -6.7412 -6.7395 -6.6445 -6.6443 -5.7664 -5.7397 -5.7290 -5.7056 -5.6970 -5.6367 -5.6359 -5.6164 -5.5972 -5.5615 -5.5407 -5.5350 -5.5126 -5.4997 -5.4805 -5.4777 -0.8331 -0.8330 -0.0714 -0.0474 0.2393 0.2851 0.3378 0.3987 4.8748 4.9401 5.0655 5.1252 5.3061 5.4221 5.6914 5.7282 5.8667 5.8940 6.1057 6.2035 6.3798 6.5907 6.6345 6.7470 6.9609 7.0430 7.1458 7.2419 7.3730 7.3826 7.8507 7.9766 8.1388 8.2150 8.3112 8.3262 8.3795 8.4008 8.5520 8.5592 8.7088 8.7893 8.8616 8.9872 9.0070 9.0331 9.0423 9.1369 9.1510 9.2785 9.3508 9.4744 9.6533 9.7731 9.8368 9.9083 10.0059 10.0741 10.0853 10.1017 10.1715 10.1969 10.2985 10.5084 10.9588 11.1130 11.8772 11.9909 12.1218 12.1999 12.2534 12.3927 12.8890 12.9316 13.0681 13.0711 13.5493 13.5596 13.8745 13.8830 14.4475 14.4635 14.6107 14.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8935 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7256 PWs) bands (ev): -23.8461 -23.8461 -23.8461 -23.8461 -23.8198 -23.8198 -23.8198 -23.8198 -6.7897 -6.7897 -6.7804 -6.7804 -6.6938 -6.6938 -6.6931 -6.6931 -5.7618 -5.7618 -5.7196 -5.7196 -5.6534 -5.6534 -5.6043 -5.6043 -5.5725 -5.5725 -5.5608 -5.5608 -5.5046 -5.5046 -5.4978 -5.4978 -0.4536 -0.4536 -0.4482 -0.4482 0.3075 0.3075 0.3709 0.3709 4.9816 4.9816 5.0596 5.0596 5.4995 5.4995 5.5694 5.5694 6.0362 6.0362 6.2061 6.2061 6.3973 6.3973 6.4178 6.4178 6.9812 6.9812 7.0817 7.0817 7.5362 7.5362 7.5973 7.5973 8.2309 8.2309 8.2771 8.2771 8.4171 8.4171 8.6148 8.6148 8.8078 8.8078 9.0575 9.0575 9.1122 9.1122 9.1657 9.1657 9.2728 9.2728 9.4030 9.4030 9.6252 9.6252 9.6353 9.6353 9.9480 9.9480 10.1325 10.1325 10.2283 10.2283 10.3076 10.3076 11.6094 11.6094 11.8503 11.8503 12.2783 12.2783 12.3525 12.3525 12.7872 12.7872 12.7971 12.7971 14.0832 14.0832 14.1018 14.1018 14.4308 14.4308 14.4791 14.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7303 PWs) bands (ev): -23.8534 -23.8534 -23.8356 -23.8356 -23.8237 -23.8237 -23.8192 -23.8192 -6.7898 -6.7837 -6.7719 -6.7654 -6.7405 -6.7350 -6.6639 -6.6636 -5.7587 -5.7512 -5.7291 -5.6873 -5.6839 -5.6592 -5.6330 -5.6090 -5.6020 -5.5730 -5.5472 -5.5449 -5.5339 -5.4933 -5.4734 -5.4659 -0.6899 -0.6881 -0.1176 -0.0932 0.1932 0.2055 0.3483 0.3845 4.9432 4.9775 5.1187 5.1343 5.4334 5.5898 5.6842 5.7094 5.8537 5.8910 6.0819 6.1564 6.3084 6.4986 6.6081 6.6567 6.8929 6.9018 7.0052 7.0506 7.3481 7.4050 7.8211 7.9622 8.0473 8.1853 8.2574 8.3073 8.4499 8.4719 8.5156 8.5771 8.6389 8.8141 8.8548 8.8818 8.9036 8.9989 9.0580 9.1466 9.2983 9.3396 9.4714 9.5721 9.6219 9.6989 9.7476 9.8843 9.9284 10.0105 10.0919 10.1772 10.2004 10.2827 10.5505 10.6215 10.9855 11.0288 12.0296 12.0902 12.1452 12.2615 12.7203 12.7418 12.8131 12.8906 13.1949 13.3506 13.4488 13.4967 14.1263 14.1543 14.3595 14.4299 14.5729 14.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5414 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 7312 PWs) bands (ev): -23.8443 -23.8443 -23.8442 -23.8442 -23.8216 -23.8216 -23.8216 -23.8216 -6.7819 -6.7819 -6.7733 -6.7733 -6.7084 -6.7084 -6.7036 -6.7036 -5.7531 -5.7531 -5.7067 -5.7067 -5.6667 -5.6667 -5.6198 -5.6198 -5.6009 -5.6009 -5.5679 -5.5679 -5.4959 -5.4959 -5.4679 -5.4679 -0.3736 -0.3736 -0.3617 -0.3617 0.2446 0.2446 0.2947 0.2947 5.0786 5.0786 5.1464 5.1464 5.5536 5.5536 5.6479 5.6479 5.9953 5.9953 6.1572 6.1572 6.3381 6.3381 6.4200 6.4200 6.7812 6.7812 6.8845 6.8845 7.5563 7.5563 7.6166 7.6166 8.1489 8.1489 8.2852 8.2852 8.4661 8.4661 8.5546 8.5546 8.6458 8.6458 8.8843 8.8843 8.9414 8.9414 9.1072 9.1072 9.4237 9.4237 9.5266 9.5266 9.7081 9.7081 9.7678 9.7678 9.9873 9.9873 10.1312 10.1312 10.2297 10.2297 10.3435 10.3435 11.7383 11.7383 11.9071 11.9071 12.5385 12.5385 12.6211 12.6211 13.0282 13.0282 13.1500 13.1500 13.8468 13.8468 13.9273 13.9273 14.4702 14.4703 14.5232 14.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7316 PWs) bands (ev): -23.8420 -23.8420 -23.8420 -23.8420 -23.8238 -23.8238 -23.8238 -23.8238 -6.7661 -6.7661 -6.7661 -6.7661 -6.7227 -6.7227 -6.7227 -6.7227 -5.7190 -5.7190 -5.7190 -5.7190 -5.6650 -5.6650 -5.6650 -5.6650 -5.5917 -5.5917 -5.5917 -5.5917 -5.4659 -5.4659 -5.4659 -5.4659 -0.2603 -0.2603 -0.2603 -0.2603 0.1767 0.1767 0.1767 0.1767 5.1566 5.1566 5.1566 5.1566 5.7773 5.7773 5.7773 5.7773 6.0523 6.0523 6.0523 6.0523 6.3411 6.3411 6.3411 6.3411 6.5577 6.5577 6.5577 6.5577 7.6618 7.6618 7.6618 7.6618 8.0898 8.0898 8.0898 8.0898 8.4424 8.4424 8.4424 8.4424 8.7539 8.7539 8.7539 8.7539 8.9650 8.9650 8.9650 8.9650 9.5191 9.5191 9.5191 9.5191 9.7053 9.7053 9.7053 9.7053 10.0972 10.0972 10.0972 10.0972 10.4792 10.4792 10.4792 10.4792 11.8489 11.8489 11.8489 11.8489 12.9956 12.9956 12.9956 12.9956 13.3940 13.3940 13.3940 13.3940 13.5465 13.5465 13.5465 13.5465 14.4531 14.4531 14.4531 14.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 7310 PWs) bands (ev): -23.8500 -23.8500 -23.8361 -23.8361 -23.8254 -23.8253 -23.8203 -23.8203 -6.7865 -6.7809 -6.7698 -6.7565 -6.7460 -6.7339 -6.6809 -6.6801 -5.7536 -5.7455 -5.7300 -5.7175 -5.6589 -5.6365 -5.6362 -5.6249 -5.6201 -5.5839 -5.5617 -5.5468 -5.5155 -5.4834 -5.4720 -5.4683 -0.5666 -0.5623 -0.1207 -0.0932 0.1468 0.1495 0.3137 0.3432 5.0335 5.0535 5.2080 5.2149 5.5128 5.6434 5.7161 5.7266 5.8464 5.8864 6.0697 6.0733 6.2916 6.4832 6.5329 6.5775 6.7692 6.7930 6.9719 7.0464 7.1557 7.2188 7.7545 7.7837 8.0566 8.1152 8.2335 8.2588 8.3513 8.4206 8.4713 8.6448 8.6881 8.7716 8.7992 8.8848 8.9058 8.9780 9.0470 9.1074 9.3211 9.4338 9.4558 9.4764 9.6006 9.6234 9.7512 9.7585 9.8645 9.9101 10.3108 10.4494 10.5085 10.6776 10.7741 10.9946 11.0637 11.1042 11.8119 11.8456 12.2942 12.4775 12.6910 12.7457 12.8758 12.9915 13.3916 13.4563 13.5616 13.6361 14.0948 14.1080 14.3075 14.3759 14.6469 14.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3763 0.0038 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 7296 PWs) bands (ev): -23.8421 -23.8421 -23.8421 -23.8421 -23.8237 -23.8237 -23.8237 -23.8237 -6.7770 -6.7770 -6.7680 -6.7680 -6.7203 -6.7203 -6.7124 -6.7124 -5.7459 -5.7459 -5.7208 -5.7208 -5.6561 -5.6561 -5.6391 -5.6391 -5.6077 -5.6077 -5.5482 -5.5482 -5.4982 -5.4982 -5.4659 -5.4659 -0.2992 -0.2992 -0.2838 -0.2838 0.1903 0.1903 0.2315 0.2315 5.1818 5.1818 5.2463 5.2463 5.6059 5.6059 5.7418 5.7418 5.9687 5.9687 6.1376 6.1376 6.2590 6.2590 6.3949 6.3949 6.6862 6.6862 6.8085 6.8085 7.3531 7.3531 7.4530 7.4530 8.0864 8.0864 8.2273 8.2273 8.3366 8.3366 8.4910 8.4910 8.7163 8.7163 8.8434 8.8434 8.9329 8.9329 9.0784 9.0784 9.3048 9.3048 9.5006 9.5006 9.5663 9.5663 9.7236 9.7236 10.2535 10.2535 10.3644 10.3644 10.6474 10.6474 10.8199 10.8199 11.7325 11.7325 11.9212 11.9212 12.4064 12.4064 12.5590 12.5590 13.0831 13.0831 13.1875 13.1875 13.8477 13.8477 13.8876 13.8876 14.5183 14.5183 14.5514 14.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7292 PWs) bands (ev): -23.8393 -23.8393 -23.8393 -23.8393 -23.8264 -23.8264 -23.8264 -23.8264 -6.7669 -6.7669 -6.7610 -6.7610 -6.7346 -6.7346 -6.7258 -6.7258 -5.7434 -5.7434 -5.7106 -5.7106 -5.6856 -5.6856 -5.6460 -5.6460 -5.5910 -5.5910 -5.5522 -5.5522 -5.4848 -5.4848 -5.4712 -5.4712 -0.1941 -0.1941 -0.1821 -0.1821 0.1180 0.1180 0.1313 0.1313 5.3221 5.3221 5.3304 5.3304 5.7424 5.7424 5.8161 5.8161 5.9906 5.9906 6.0807 6.0807 6.2506 6.2506 6.3374 6.3374 6.5565 6.5565 6.5573 6.5573 7.2127 7.2127 7.3116 7.3116 8.0944 8.0944 8.1129 8.1129 8.3197 8.3197 8.3506 8.3506 8.6883 8.6883 8.8468 8.8468 8.9244 8.9244 9.0290 9.0290 9.3148 9.3148 9.4621 9.4621 9.5097 9.5097 9.7394 9.7394 10.6117 10.6117 10.7019 10.7019 10.9341 10.9341 10.9582 10.9582 11.8179 11.8179 11.8561 11.8561 12.4705 12.4705 12.5861 12.5861 13.1905 13.1905 13.2145 13.2145 13.5772 13.5772 13.6305 13.6305 14.5675 14.5675 14.6128 14.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.8978 0.8978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7400 PWs) bands (ev): -23.8329 -23.8329 -23.8329 -23.8329 -23.8329 -23.8329 -23.8328 -23.8328 -6.7550 -6.7550 -6.7550 -6.7550 -6.7550 -6.7550 -6.7342 -6.7342 -5.7602 -5.7602 -5.6852 -5.6852 -5.6852 -5.6852 -5.6852 -5.6852 -5.5292 -5.5292 -5.5292 -5.5292 -5.5292 -5.5292 -5.4827 -5.4827 -0.0488 -0.0488 -0.0130 -0.0130 -0.0130 -0.0130 -0.0130 -0.0130 5.6363 5.6363 5.6363 5.6363 5.6363 5.6363 5.7968 5.7968 5.8785 5.8785 6.1881 6.1881 6.1881 6.1881 6.1881 6.1881 6.6903 6.6903 6.6903 6.6903 6.6903 6.6903 6.8109 6.8109 8.1536 8.1536 8.1536 8.1536 8.1536 8.1536 8.1968 8.1968 8.6566 8.6566 8.9222 8.9222 8.9222 8.9222 8.9222 8.9222 9.4112 9.4112 9.4112 9.4112 9.4112 9.4112 9.7559 9.7559 11.2883 11.2883 11.2883 11.2883 11.2883 11.2883 11.6150 11.6150 11.9567 11.9567 11.9567 11.9567 11.9567 11.9567 11.9635 11.9635 13.0662 13.0662 13.1487 13.1487 13.1487 13.1487 13.1487 13.1487 14.9953 15.0971 15.0972 15.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 7312 PWs) bands (ev): -23.8443 -23.8443 -23.8442 -23.8442 -23.8216 -23.8216 -23.8216 -23.8216 -6.7820 -6.7820 -6.7730 -6.7730 -6.7090 -6.7090 -6.7032 -6.7032 -5.7525 -5.7525 -5.7056 -5.7056 -5.6688 -5.6688 -5.6232 -5.6232 -5.5994 -5.5994 -5.5642 -5.5642 -5.4978 -5.4978 -5.4675 -5.4675 -0.3726 -0.3726 -0.3626 -0.3626 0.2454 0.2454 0.2945 0.2945 5.0509 5.0509 5.1185 5.1185 5.5844 5.5844 5.7049 5.7049 5.9945 5.9945 6.1838 6.1838 6.2832 6.2832 6.4016 6.4016 6.7814 6.7814 6.9119 6.9119 7.5610 7.5610 7.6278 7.6278 8.1266 8.1266 8.2298 8.2298 8.4546 8.4546 8.6160 8.6160 8.7426 8.7426 8.8036 8.8036 8.9489 8.9489 9.0884 9.0884 9.4242 9.4242 9.5145 9.5145 9.5903 9.5903 9.7904 9.7904 9.9893 9.9893 10.1262 10.1262 10.3356 10.3356 10.4079 10.4079 11.7127 11.7127 11.8792 11.8792 12.5635 12.5635 12.6237 12.6237 12.9285 12.9285 12.9881 12.9881 14.0453 14.0453 14.1001 14.1001 14.3658 14.3658 14.3760 14.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9877 ev ! total energy = -555.36649812 Ry Harris-Foulkes estimate = -555.36649809 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.60720904 Ry hartree contribution = 62.25812984 Ry xc contribution = -185.56894801 Ry ewald contribution = -432.66252641 Ry smearing contrib. (-TS) = -0.00036258 Ry convergence has been achieved in 11 iterations Writing output data file SrPIr.save init_run : 10.90s CPU 22.64s WALL ( 1 calls) electrons : 265.30s CPU 271.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.42s CPU 6.56s WALL ( 1 calls) potinit : 0.48s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 223.91s CPU 227.92s WALL ( 12 calls) sum_band : 27.49s CPU 27.83s WALL ( 12 calls) v_of_rho : 0.36s CPU 1.19s WALL ( 12 calls) v_h : 0.06s CPU 0.12s WALL ( 12 calls) v_xc : 0.30s CPU 0.87s WALL ( 12 calls) newd : 14.31s CPU 14.72s WALL ( 12 calls) mix_rho : 0.50s CPU 1.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.33s WALL ( 275 calls) cegterg : 216.81s CPU 220.69s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.86s CPU 3.88s WALL ( 132 calls) addusdens : 5.23s CPU 5.25s WALL ( 12 calls) Called by *egterg: h_psi : 89.56s CPU 91.14s WALL ( 682 calls) s_psi : 17.92s CPU 18.04s WALL ( 682 calls) g_psi : 0.14s CPU 0.14s WALL ( 539 calls) cdiaghg : 83.58s CPU 84.82s WALL ( 660 calls) cegterg:over : 13.06s CPU 13.06s WALL ( 539 calls) cegterg:upda : 4.58s CPU 4.64s WALL ( 539 calls) cegterg:last : 2.07s CPU 2.08s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 58.61s CPU 59.15s WALL ( 682 calls) h_psi:vnl : 30.84s CPU 31.84s WALL ( 682 calls) add_vuspsi : 13.69s CPU 14.02s WALL ( 682 calls) General routines calbec : 23.02s CPU 23.72s WALL ( 814 calls) fft : 0.91s CPU 2.08s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 64.92s CPU 65.25s WALL ( 201208 calls) interpolate : 0.29s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 37.48s CPU 36.91s WALL ( 201670 calls) PWSCF : 4m46.34s CPU 5m25.69s WALL This run was terminated on: 5:14:29 8Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=