Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:54 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 85 60 17 3531 2123 317 Max 86 61 18 3534 2137 321 Sum 3061 2185 613 127171 76693 11513 bravais-lattice index = 14 lattice parameter (alat) = 10.9566 a.u. unit-cell volume = 1315.3191 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 10.956631 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 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. # 3 for P read from file: /users/gautes/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 Se 6.00 78.96000 Se( 1.00) Ir 17.00 192.21700 Ir( 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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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: 127171 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 548, 134) NL pseudopotentials 1.37 Mb ( 274, 328) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3533) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.48 Mb ( 548, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 111.99846, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 1.8 total cpu time spent up to now is 20.5 secs total energy = -1040.89761013 Ry Harris-Foulkes estimate = -1041.14350389 Ry estimated scf accuracy < 0.43920809 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.2 secs total energy = -1040.89687390 Ry Harris-Foulkes estimate = -1041.16932253 Ry estimated scf accuracy < 0.55112805 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 36.6 secs total energy = -1041.01838334 Ry Harris-Foulkes estimate = -1041.05123574 Ry estimated scf accuracy < 0.07035594 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 2.5 total cpu time spent up to now is 44.6 secs total energy = -1041.03325662 Ry Harris-Foulkes estimate = -1041.04233584 Ry estimated scf accuracy < 0.02181678 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 52.0 secs total energy = -1041.03714371 Ry Harris-Foulkes estimate = -1041.03714497 Ry estimated scf accuracy < 0.00003397 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 5.7 total cpu time spent up to now is 64.2 secs total energy = -1041.03717348 Ry Harris-Foulkes estimate = -1041.03717462 Ry estimated scf accuracy < 0.00000313 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.0 secs total energy = -1041.03717405 Ry Harris-Foulkes estimate = -1041.03717403 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-11, avg # of iterations = 2.1 total cpu time spent up to now is 80.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9627 PWs) bands (ev): -77.8673 -77.8673 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7370 -44.7370 -44.7366 -44.7366 -44.7366 -44.7366 -44.7351 -44.7351 -31.3098 -31.3098 -31.3098 -31.3098 -31.3042 -31.3042 -31.3042 -31.3042 -31.1932 -31.1932 -31.1894 -31.1894 -31.1873 -31.1873 -31.1873 -31.1873 -1.9295 -1.9295 -0.3814 -0.3814 -0.3773 -0.3773 -0.3773 -0.3773 3.4834 3.4834 3.5929 3.5929 3.5929 3.5929 4.5670 4.5670 7.2066 7.2066 7.2066 7.2066 7.2842 7.2842 8.3064 8.3064 8.3064 8.3064 8.4505 8.4505 8.5692 8.5692 8.5755 8.5755 8.5755 8.5755 8.9391 8.9391 8.9391 8.9391 9.4636 9.4636 9.4636 9.4636 9.6216 9.6216 9.7104 9.7104 9.8909 9.8909 9.8909 9.8909 10.8857 10.8857 11.1847 11.1847 11.1847 11.1847 11.4950 11.4950 11.4950 11.4950 11.5266 11.5266 11.7414 11.7414 11.8832 11.8832 11.8832 11.8832 12.3915 12.3915 12.3915 12.3915 12.5787 12.5787 12.5787 12.5787 12.6311 12.6311 12.6931 12.6931 15.2833 15.2833 15.9441 15.9441 15.9441 15.9441 16.0612 16.0612 17.6581 17.6581 17.7643 17.7643 17.7643 17.7643 18.7761 18.7761 18.7761 18.7761 19.2990 19.2996 19.2996 19.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 9546 PWs) bands (ev): -77.8673 -77.8673 -77.8672 -77.8672 -77.8672 -77.8672 -77.8671 -77.8671 -44.7368 -44.7367 -44.7366 -44.7365 -44.7363 -44.7362 -44.7352 -44.7352 -31.3101 -31.3100 -31.3086 -31.3085 -31.3047 -31.3046 -31.3046 -31.3045 -31.1928 -31.1920 -31.1895 -31.1894 -31.1884 -31.1878 -31.1872 -31.1871 -1.7269 -1.7262 -0.6699 -0.6691 -0.3070 -0.3009 -0.2452 -0.2394 3.1562 3.2262 3.5198 3.5492 3.7257 3.8221 4.1092 4.1547 7.2186 7.2364 7.2955 7.3134 7.3217 7.3578 7.5934 7.6630 7.9640 7.9789 8.3741 8.3960 8.4779 8.5155 8.7019 8.7310 8.7402 8.7771 8.8690 8.9339 9.0087 9.0154 9.2836 9.3108 9.5282 9.5529 9.7204 9.8072 9.8604 9.9564 10.3192 10.4119 10.4983 10.5219 10.6597 10.6868 10.7523 10.8109 11.3372 11.3830 11.3881 11.4546 11.6423 11.6718 11.6782 11.7253 11.8056 11.9612 12.0580 12.1411 12.2089 12.2935 12.3264 12.4038 12.5462 12.5609 12.6567 12.6800 12.7060 12.7252 12.9706 13.0056 13.0776 13.0962 15.5540 15.6402 15.6763 15.6963 16.0375 16.0973 16.1940 16.2698 17.2517 17.2581 17.3999 17.4027 17.4855 17.5064 17.5936 17.6441 18.4851 18.5956 18.6537 18.7595 18.9071 18.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 9626 PWs) bands (ev): -77.8673 -77.8673 -77.8673 -77.8673 -77.8672 -77.8672 -77.8672 -77.8672 -44.7368 -44.7368 -44.7367 -44.7367 -44.7359 -44.7359 -44.7359 -44.7359 -31.3099 -31.3099 -31.3073 -31.3073 -31.3055 -31.3055 -31.3052 -31.3052 -31.1912 -31.1912 -31.1903 -31.1903 -31.1885 -31.1885 -31.1874 -31.1874 -1.2114 -1.2114 -1.2100 -1.2100 -0.2043 -0.2043 -0.1961 -0.1961 3.2009 3.2009 3.2735 3.2735 3.7811 3.7811 3.8851 3.8851 7.0486 7.0486 7.0743 7.0743 7.3901 7.3901 7.4114 7.4114 7.8383 7.8383 7.8870 7.8870 8.6856 8.6856 8.7972 8.7972 8.9428 8.9428 8.9828 8.9828 9.5530 9.5530 9.5622 9.5622 9.6935 9.6935 9.7581 9.7581 10.0385 10.0385 10.0955 10.0955 10.5198 10.5198 10.5602 10.5602 11.1976 11.1976 11.3010 11.3010 11.5603 11.5603 11.5894 11.5894 11.7541 11.7541 11.9910 11.9910 12.1871 12.1871 12.3245 12.3245 12.5459 12.5459 12.7897 12.7897 12.9708 12.9708 13.0187 13.0187 13.1757 13.1757 13.3452 13.3452 15.6609 15.6609 15.6913 15.6913 16.4228 16.4228 16.4413 16.4413 16.9295 16.9295 16.9777 16.9777 17.4520 17.4520 17.4591 17.4591 17.8990 17.8990 17.9919 17.9920 18.6243 18.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9553 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7368 -44.7366 -44.7366 -44.7365 -44.7363 -44.7362 -44.7354 -44.7354 -31.3099 -31.3099 -31.3080 -31.3079 -31.3054 -31.3054 -31.3046 -31.3045 -31.1924 -31.1914 -31.1896 -31.1894 -31.1889 -31.1883 -31.1873 -31.1871 -1.5344 -1.5329 -0.6650 -0.6625 -0.3932 -0.3883 -0.2108 -0.2034 2.9744 3.0185 3.4173 3.4811 3.6697 3.7472 3.8317 3.8741 7.0789 7.0893 7.1668 7.2169 7.4850 7.5212 7.7767 7.8019 7.8727 7.8888 8.1331 8.2252 8.2478 8.2896 8.3348 8.3546 8.8115 8.9078 9.0721 9.1005 9.2820 9.2993 9.3183 9.3900 9.5019 9.6053 9.7300 9.7868 10.0678 10.1482 10.4317 10.4974 10.7527 10.7810 10.8045 10.9374 11.0942 11.2211 11.2814 11.4285 11.5674 11.5985 11.6284 11.6529 11.7564 11.8611 11.9145 11.9494 12.0847 12.1987 12.2441 12.3675 12.4152 12.4643 12.5995 12.6568 12.7352 12.7577 12.8535 12.9723 13.1016 13.1703 13.2022 13.2117 15.4306 15.5307 15.6924 15.7522 16.1863 16.2742 16.3481 16.4501 16.7705 16.8285 17.0698 17.1398 17.4344 17.4707 17.6458 17.7239 17.9299 18.0437 18.1803 18.3180 18.5859 18.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9556 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7366 -44.7366 -44.7365 -44.7365 -44.7359 -44.7359 -44.7358 -44.7358 -31.3095 -31.3095 -31.3076 -31.3076 -31.3055 -31.3055 -31.3052 -31.3052 -31.1911 -31.1911 -31.1902 -31.1902 -31.1885 -31.1885 -31.1875 -31.1875 -1.0618 -1.0618 -1.0542 -1.0542 -0.2769 -0.2769 -0.2603 -0.2603 3.0254 3.0254 3.0733 3.0733 3.6444 3.6444 3.7065 3.7065 7.1812 7.1812 7.2515 7.2515 7.3381 7.3381 7.4184 7.4184 7.6649 7.6649 7.7165 7.7165 8.3799 8.3799 8.4095 8.4095 9.2638 9.2638 9.3398 9.3398 9.5109 9.5109 9.5775 9.5775 9.7637 9.7637 9.8291 9.8291 10.1559 10.1559 10.2496 10.2496 10.9928 10.9928 11.1398 11.1398 11.2388 11.2388 11.2923 11.2923 11.5373 11.5373 11.5761 11.5761 12.0026 12.0026 12.0684 12.0684 12.1665 12.1665 12.2621 12.2621 12.5361 12.5361 12.6282 12.6282 13.0102 13.0102 13.0637 13.0637 13.3479 13.3479 13.4091 13.4091 15.6180 15.6180 15.6653 15.6653 16.1850 16.1850 16.2666 16.2666 16.7161 16.7161 16.8867 16.8867 17.3562 17.3562 17.4734 17.4734 17.7903 17.7903 17.9766 17.9766 18.6354 18.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9540 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7364 -44.7364 -44.7364 -44.7364 -44.7360 -44.7360 -44.7360 -44.7360 -31.3086 -31.3086 -31.3086 -31.3086 -31.3053 -31.3053 -31.3053 -31.3053 -31.1906 -31.1906 -31.1906 -31.1906 -31.1880 -31.1880 -31.1880 -31.1880 -0.8216 -0.8216 -0.8216 -0.8216 -0.4250 -0.4250 -0.4250 -0.4250 2.8556 2.8556 2.8556 2.8556 3.5847 3.5847 3.5847 3.5847 7.0506 7.0506 7.0506 7.0506 7.1536 7.1536 7.1536 7.1536 7.9523 7.9523 7.9523 7.9523 8.2166 8.2166 8.2166 8.2166 9.5733 9.5733 9.5733 9.5733 9.7244 9.7244 9.7244 9.7244 10.2693 10.2693 10.2693 10.2693 10.4830 10.4830 10.4830 10.4830 10.8668 10.8668 10.8668 10.8668 10.9633 10.9633 10.9633 10.9633 11.5216 11.5216 11.5216 11.5216 11.8464 11.8464 11.8464 11.8464 12.2958 12.2958 12.2958 12.2958 12.6101 12.6101 12.6101 12.6101 13.4213 13.4213 13.4213 13.4213 13.5641 13.5641 13.5641 13.5641 15.9975 15.9975 15.9975 15.9975 16.1437 16.1437 16.1437 16.1437 16.6483 16.6483 16.6483 16.6483 16.7108 16.7108 16.7108 16.7108 18.0011 18.0011 18.0011 18.0011 18.3323 18.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9591 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7368 -44.7366 -44.7365 -44.7365 -44.7364 -44.7362 -44.7356 -44.7356 -31.3099 -31.3094 -31.3082 -31.3074 -31.3063 -31.3061 -31.3045 -31.3040 -31.1923 -31.1914 -31.1896 -31.1895 -31.1885 -31.1884 -31.1878 -31.1871 -1.3523 -1.3506 -0.6218 -0.6143 -0.4181 -0.4125 -0.2265 -0.2218 2.8081 2.8345 3.2798 3.3197 3.5129 3.5507 3.6503 3.6637 7.0350 7.0412 7.1809 7.1880 7.2819 7.2852 7.8585 7.8647 7.8817 7.9443 7.9528 8.0419 8.4147 8.4630 8.4934 8.5417 8.6081 8.7437 8.8857 8.9464 8.9985 9.0436 9.7349 9.7948 9.9656 10.0925 10.1084 10.1415 10.4975 10.5354 10.5691 10.6249 10.6516 10.6931 10.9089 11.0078 11.2062 11.2161 11.2370 11.4810 11.5465 11.6509 11.6693 11.7164 11.8041 11.8345 11.9220 11.9259 11.9811 12.1332 12.1972 12.2479 12.5513 12.6152 12.6194 12.7235 12.7264 12.7415 13.0080 13.0411 13.2335 13.2482 13.2758 13.3347 15.4747 15.5731 15.7692 15.8372 16.2778 16.3272 16.4858 16.5089 16.7697 16.7999 16.9747 17.0300 17.2122 17.2875 17.4878 17.4912 17.8434 17.8734 17.9539 18.0605 18.3104 18.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9542 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7365 -44.7365 -44.7364 -44.7364 -44.7360 -44.7360 -44.7359 -44.7359 -31.3094 -31.3094 -31.3074 -31.3074 -31.3070 -31.3070 -31.3041 -31.3041 -31.1918 -31.1918 -31.1893 -31.1893 -31.1887 -31.1887 -31.1875 -31.1875 -0.9208 -0.9208 -0.9131 -0.9131 -0.3037 -0.3037 -0.2879 -0.2879 2.8426 2.8426 2.8770 2.8770 3.4551 3.4551 3.5006 3.5006 6.9552 6.9552 7.0060 7.0060 7.4290 7.4290 7.4521 7.4521 7.8233 7.8233 7.9199 7.9199 8.4061 8.4061 8.4929 8.4929 9.0741 9.0741 9.2214 9.2214 9.6919 9.6919 9.7282 9.7282 9.9594 9.9594 10.1425 10.1425 10.5223 10.5223 10.5986 10.5986 10.9664 10.9664 11.1190 11.1190 11.3222 11.3222 11.4013 11.4013 11.5830 11.5830 11.6976 11.6976 11.8913 11.8913 11.9847 11.9847 12.1679 12.1679 12.2976 12.2976 12.4288 12.4288 12.5395 12.5395 12.8465 12.8465 12.9508 12.9508 13.3838 13.3838 13.4548 13.4548 15.7030 15.7030 15.7926 15.7926 16.3233 16.3233 16.4708 16.4708 16.6925 16.6925 16.8935 16.8935 17.3116 17.3116 17.4009 17.4009 17.7214 17.7214 17.7675 17.7675 18.2669 18.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9572 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7364 -44.7364 -44.7364 -44.7364 -44.7361 -44.7361 -44.7360 -44.7360 -31.3087 -31.3087 -31.3084 -31.3084 -31.3072 -31.3072 -31.3037 -31.3037 -31.1922 -31.1922 -31.1891 -31.1891 -31.1881 -31.1881 -31.1879 -31.1879 -0.7037 -0.7037 -0.6986 -0.6986 -0.4012 -0.4012 -0.3958 -0.3958 2.7189 2.7189 2.7207 2.7207 3.2461 3.2461 3.2495 3.2495 7.0788 7.0788 7.0870 7.0870 7.0983 7.0983 7.1393 7.1393 8.0788 8.0788 8.1487 8.1487 8.2595 8.2595 8.2947 8.2947 9.4481 9.4481 9.5131 9.5131 9.6147 9.6147 9.6412 9.6412 10.6078 10.6078 10.6485 10.6485 10.7653 10.7653 10.8122 10.8122 11.0100 11.0100 11.0431 11.0431 11.1797 11.1797 11.1832 11.1832 11.5241 11.5241 11.5980 11.5980 11.7771 11.7771 11.8522 11.8522 12.2670 12.2670 12.3326 12.3326 12.5012 12.5012 12.5303 12.5303 13.1030 13.1030 13.1090 13.1090 13.2098 13.2098 13.2937 13.2937 15.8104 15.8104 15.8682 15.8682 16.0189 16.0189 16.1006 16.1006 16.8985 16.8985 16.9869 16.9869 16.9912 16.9912 17.0829 17.0829 18.0870 18.0870 18.0950 18.0950 18.2625 18.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9568 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7363 -44.7363 -44.7362 -44.7362 -44.7362 -44.7362 -44.7362 -44.7362 -31.3084 -31.3084 -31.3084 -31.3084 -31.3084 -31.3084 -31.3030 -31.3030 -31.1928 -31.1928 -31.1882 -31.1882 -31.1882 -31.1882 -31.1882 -31.1882 -0.4843 -0.4843 -0.4685 -0.4685 -0.4685 -0.4685 -0.4685 -0.4685 2.7548 2.7548 2.7593 2.7593 2.7593 2.7593 2.7593 2.7593 7.0708 7.0708 7.0708 7.0708 7.0708 7.0708 7.1176 7.1176 8.2379 8.2379 8.3676 8.3676 8.3676 8.3676 8.3676 8.3676 9.3949 9.3949 9.4862 9.4862 9.4862 9.4862 9.4862 9.4862 10.8467 10.8467 10.8467 10.8467 10.8467 10.8467 11.1763 11.1763 11.1785 11.1785 11.3397 11.3397 11.3397 11.3397 11.3397 11.3397 11.8007 11.8007 11.9388 11.9388 11.9388 11.9388 11.9388 11.9388 12.2928 12.2928 12.2928 12.2928 12.2928 12.2928 12.6984 12.6984 12.7201 12.7201 12.8319 12.8319 12.8319 12.8319 12.8319 12.8319 15.5694 15.5694 15.5694 15.5694 15.5694 15.5694 15.7354 15.7354 17.0875 17.0875 17.2749 17.2749 17.2749 17.2749 17.2749 17.2749 18.3025 18.3025 18.3025 18.3025 18.3028 18.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 9556 PWs) bands (ev): -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -77.8672 -44.7366 -44.7366 -44.7365 -44.7365 -44.7359 -44.7359 -44.7358 -44.7358 -31.3096 -31.3096 -31.3069 -31.3069 -31.3065 -31.3065 -31.3047 -31.3047 -31.1913 -31.1913 -31.1897 -31.1897 -31.1890 -31.1890 -31.1873 -31.1873 -1.0604 -1.0604 -1.0561 -1.0561 -0.2741 -0.2741 -0.2618 -0.2618 2.9971 2.9971 3.0444 3.0444 3.6881 3.6881 3.7603 3.7603 6.8590 6.8590 6.9114 6.9114 7.4892 7.4892 7.5237 7.5237 7.9400 7.9400 8.0256 8.0256 8.3411 8.3411 8.4595 8.4595 9.1653 9.1653 9.2489 9.2489 9.6026 9.6026 9.6912 9.6912 9.8273 9.8273 9.9019 9.9019 9.9825 9.9825 10.0672 10.0672 10.7488 10.7488 10.8845 10.8845 11.3791 11.3791 11.4450 11.4450 11.6517 11.6517 11.7014 11.7014 11.8658 11.8658 12.0386 12.0386 12.1874 12.1874 12.3283 12.3283 12.5058 12.5058 12.6874 12.6874 12.9178 12.9178 13.0311 13.0311 13.3203 13.3203 13.4631 13.4631 15.6538 15.6538 15.7572 15.7572 16.4472 16.4472 16.6399 16.6399 16.8394 16.8394 16.9007 16.9007 17.1192 17.1192 17.1724 17.1724 17.8577 17.8577 17.9993 17.9993 18.1417 18.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.7696 ev ! total energy = -1041.03717408 Ry Harris-Foulkes estimate = -1041.03717408 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -341.51853891 Ry hartree contribution = 223.74920922 Ry xc contribution = -197.08717999 Ry ewald contribution = -726.18066440 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PIrSe.save init_run : 6.82s CPU 3.63s WALL ( 1 calls) electrons : 118.19s CPU 74.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.42s CPU 2.83s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 92.12s CPU 60.24s WALL ( 9 calls) sum_band : 21.12s CPU 11.13s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.11s CPU 0.06s WALL ( 9 calls) newd : 5.05s CPU 2.91s WALL ( 9 calls) mix_rho : 0.19s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.21s WALL ( 209 calls) cegterg : 87.21s CPU 57.69s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.25s CPU 1.66s WALL ( 99 calls) addusdens : 1.83s CPU 1.19s WALL ( 9 calls) Called by *egterg: h_psi : 62.20s CPU 36.21s WALL ( 376 calls) s_psi : 6.92s CPU 4.58s WALL ( 376 calls) g_psi : 0.11s CPU 0.08s WALL ( 266 calls) cdiaghg : 11.86s CPU 11.15s WALL ( 354 calls) cegterg:over : 2.58s CPU 2.58s WALL ( 266 calls) cegterg:upda : 3.26s CPU 2.30s WALL ( 266 calls) cegterg:last : 0.84s CPU 0.83s WALL ( 99 calls) cdiaghg:chol : 0.71s CPU 0.69s WALL ( 354 calls) cdiaghg:inve : 0.52s CPU 0.51s WALL ( 354 calls) cdiaghg:para : 0.94s CPU 0.93s WALL ( 708 calls) Called by h_psi: h_psi:vloc : 48.84s CPU 27.63s WALL ( 376 calls) h_psi:vnl : 13.08s CPU 8.43s WALL ( 376 calls) add_vuspsi : 7.17s CPU 4.60s WALL ( 376 calls) General routines calbec : 9.07s CPU 5.42s WALL ( 475 calls) fft : 0.42s CPU 0.21s WALL ( 273 calls) ffts : 0.10s CPU 0.06s WALL ( 72 calls) fftw : 57.06s CPU 31.76s WALL ( 170496 calls) interpolate : 0.16s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 21.87s CPU 12.94s WALL ( 170841 calls) PWSCF : 2m 9.70s CPU 1m24.79s WALL This run was terminated on: 4: 1:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=