Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:50:54 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 42 11 3656 1439 205 Max 79 43 12 3663 1451 210 Sum 5671 3055 847 263535 104121 14961 bravais-lattice index = 14 lattice parameter (alat) = 15.8737 a.u. unit-cell volume = 2639.1598 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 15.873698 celldm(2)= 1.000000 celldm(3)= 0.761905 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.761905 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.312500 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 C 4.00 12.01070 C( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3809524 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3809524 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3809524 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3809524 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3809524 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3809524 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3809524 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3809524 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3809524 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3809524 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3809524 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3809524 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4375000), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4375000), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 263535 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 104121 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 378, 170) NL pseudopotentials 1.65 Mb ( 189, 572) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3658) G-vector shells 0.01 Mb ( 1766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.92 Mb ( 378, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 2.97 Mb ( 572, 2, 170) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 141.95592, renormalised to 142.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 75.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 12.6 secs total energy = -927.09374894 Ry Harris-Foulkes estimate = -929.38520265 Ry estimated scf accuracy < 2.87775505 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 6.2 total cpu time spent up to now is 22.8 secs total energy = -924.34077146 Ry Harris-Foulkes estimate = -935.90503954 Ry estimated scf accuracy < 52.54678411 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 5.0 total cpu time spent up to now is 32.6 secs total energy = -928.82641385 Ry Harris-Foulkes estimate = -929.41070195 Ry estimated scf accuracy < 1.60225975 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.0 total cpu time spent up to now is 38.8 secs total energy = -929.03769175 Ry Harris-Foulkes estimate = -929.05092246 Ry estimated scf accuracy < 0.03852660 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.71E-05, avg # of iterations = 9.8 total cpu time spent up to now is 50.5 secs total energy = -929.04438135 Ry Harris-Foulkes estimate = -929.04889980 Ry estimated scf accuracy < 0.00994859 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 5.7 total cpu time spent up to now is 58.4 secs total energy = -929.04610944 Ry Harris-Foulkes estimate = -929.04863399 Ry estimated scf accuracy < 0.00871761 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-06, avg # of iterations = 2.2 total cpu time spent up to now is 64.1 secs total energy = -929.04723726 Ry Harris-Foulkes estimate = -929.04726228 Ry estimated scf accuracy < 0.00009371 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-08, avg # of iterations = 4.5 total cpu time spent up to now is 71.7 secs total energy = -929.04729070 Ry Harris-Foulkes estimate = -929.04729552 Ry estimated scf accuracy < 0.00002060 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 77.7 secs total energy = -929.04729295 Ry Harris-Foulkes estimate = -929.04729414 Ry estimated scf accuracy < 0.00000684 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 83.0 secs total energy = -929.04729361 Ry Harris-Foulkes estimate = -929.04729373 Ry estimated scf accuracy < 0.00000064 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 3.5 total cpu time spent up to now is 89.5 secs total energy = -929.04729365 Ry Harris-Foulkes estimate = -929.04729368 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.2 total cpu time spent up to now is 95.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12985 PWs) bands (ev): -32.0550 -32.0550 -32.0521 -32.0521 -31.9672 -31.9672 -31.9667 -31.9667 -31.5719 -31.5719 -31.5610 -31.5610 -31.5610 -31.5610 -31.5571 -31.5571 -31.5526 -31.5526 -31.5526 -31.5526 -13.2070 -13.2070 -13.2024 -13.2024 -13.0066 -13.0066 -13.0057 -13.0057 -12.6346 -12.6346 -12.6317 -12.6317 -12.6301 -12.6301 -12.6189 -12.6189 -12.6083 -12.6083 -12.5151 -12.5151 -11.8768 -11.8768 -11.8760 -11.8760 -11.7001 -11.7001 -11.6808 -11.6808 -11.5603 -11.5603 -11.5546 -11.5546 -11.4183 -11.4183 -11.3888 -11.3888 -11.2653 -11.2653 -11.2245 -11.2245 -11.2136 -11.2136 -11.2041 -11.2041 -11.1939 -11.1939 -11.1779 -11.1779 -11.1666 -11.1666 -11.1237 -11.1237 -11.0956 -11.0956 -11.0526 -11.0526 -11.0429 -11.0429 -11.0394 -11.0394 1.1647 1.1647 2.2654 2.2654 2.5791 2.5791 3.3663 3.3663 3.3678 3.3678 3.6707 3.6707 3.6853 3.6853 3.7090 3.7090 6.6507 6.6507 7.1906 7.1906 7.1982 7.1982 7.2050 7.2050 7.8345 7.8345 7.8538 7.8538 8.1230 8.1230 8.3086 8.3086 8.3445 8.3445 8.4478 8.4478 8.6786 8.6786 8.6788 8.6788 8.7546 8.7546 8.7757 8.7757 8.9613 8.9613 8.9816 8.9816 9.5713 9.5713 9.6881 9.6881 9.9415 9.9415 9.9631 9.9631 10.0176 10.0176 10.0224 10.0224 10.2418 10.2418 10.2766 10.2766 10.5973 10.5973 10.6852 10.6852 10.6957 10.6957 10.8017 10.8017 10.8076 10.8076 11.0340 11.0340 11.9824 11.9824 12.0490 12.0490 12.2310 12.2310 12.5333 12.5333 12.8907 12.8907 12.9020 12.9020 13.5379 13.5380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0692 0.0692 0.0057 0.0057 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 0.0000 0.4375 ( 13034 PWs) bands (ev): -32.0334 -32.0334 -32.0310 -32.0310 -31.9895 -31.9895 -31.9883 -31.9883 -31.5682 -31.5682 -31.5607 -31.5607 -31.5589 -31.5589 -31.5589 -31.5589 -31.5547 -31.5547 -31.5547 -31.5547 -13.1324 -13.1324 -13.1285 -13.1285 -13.0333 -13.0333 -13.0325 -13.0325 -12.6359 -12.6359 -12.6323 -12.6323 -12.6263 -12.6263 -12.6145 -12.6145 -12.5952 -12.5952 -12.5427 -12.5427 -11.7934 -11.7934 -11.7866 -11.7866 -11.6698 -11.6698 -11.6478 -11.6478 -11.6013 -11.6013 -11.5829 -11.5829 -11.5580 -11.5580 -11.5413 -11.5413 -11.2619 -11.2619 -11.2317 -11.2317 -11.1907 -11.1907 -11.1869 -11.1869 -11.1864 -11.1864 -11.1730 -11.1730 -11.1719 -11.1719 -11.1339 -11.1339 -11.0935 -11.0935 -11.0737 -11.0737 -11.0585 -11.0585 -11.0493 -11.0493 1.4525 1.4525 2.0058 2.0058 2.7617 2.7617 3.2934 3.2934 3.5031 3.5031 3.5067 3.5067 3.6732 3.6732 3.6841 3.6841 6.9850 6.9850 7.0119 7.0119 7.1775 7.1775 7.4455 7.4455 7.4748 7.4748 7.8071 7.8071 8.3718 8.3718 8.4095 8.4095 8.4116 8.4116 8.5569 8.5569 8.5648 8.5648 8.7155 8.7155 8.7399 8.7399 9.1791 9.1791 9.1903 9.1903 9.2028 9.2028 9.2223 9.2223 9.3947 9.3947 9.6614 9.6614 9.9533 9.9533 9.9669 9.9669 10.1074 10.1074 10.1782 10.1782 10.1998 10.1998 10.5095 10.5095 10.5237 10.5237 10.9438 10.9438 10.9510 10.9510 11.0929 11.0929 11.3790 11.3790 11.5126 11.5126 12.1139 12.1139 12.1547 12.1547 12.6928 12.6928 12.7091 12.7091 12.7625 12.7625 13.0521 13.0593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.8885 0.8885 0.6192 0.6192 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 0.3849-0.0000 ( 13025 PWs) bands (ev): -32.0544 -32.0544 -32.0527 -32.0527 -31.9671 -31.9671 -31.9668 -31.9668 -31.5735 -31.5735 -31.5611 -31.5611 -31.5599 -31.5599 -31.5571 -31.5571 -31.5526 -31.5526 -31.5522 -31.5522 -13.2063 -13.2063 -13.2035 -13.2035 -13.0077 -13.0077 -13.0056 -13.0056 -12.6404 -12.6404 -12.6389 -12.6389 -12.6284 -12.6284 -12.6048 -12.6048 -12.5897 -12.5897 -12.5348 -12.5348 -11.8765 -11.8765 -11.8760 -11.8760 -11.6985 -11.6985 -11.6858 -11.6858 -11.5605 -11.5605 -11.5571 -11.5571 -11.4077 -11.4077 -11.3940 -11.3940 -11.2646 -11.2646 -11.2246 -11.2246 -11.2145 -11.2145 -11.1927 -11.1927 -11.1845 -11.1845 -11.1665 -11.1665 -11.1600 -11.1600 -11.1217 -11.1217 -11.1115 -11.1115 -11.0674 -11.0674 -11.0527 -11.0527 -11.0407 -11.0407 1.3219 1.3219 2.2655 2.2655 2.5451 2.5451 3.1146 3.1146 3.2017 3.2017 3.6014 3.6014 3.6600 3.6600 3.9097 3.9097 6.7299 6.7299 7.2658 7.2658 7.2899 7.2899 7.5988 7.5988 7.8401 7.8401 7.8640 7.8640 7.8729 7.8729 8.2505 8.2505 8.2916 8.2916 8.3301 8.3301 8.7669 8.7669 8.9341 8.9341 8.9513 8.9513 8.9808 8.9808 9.0146 9.0146 9.0833 9.0833 9.2139 9.2139 9.5233 9.5233 9.7154 9.7154 9.7715 9.7715 9.9134 9.9134 9.9286 9.9286 10.1660 10.1660 10.2011 10.2011 10.6384 10.6384 10.7640 10.7640 10.9663 10.9663 10.9724 10.9724 11.0078 11.0078 11.2822 11.2822 11.8377 11.8377 12.0140 12.0140 12.2654 12.2654 12.5488 12.5488 12.7678 12.7678 12.8372 12.8372 12.9746 12.9746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9510 0.9510 0.5959 0.5959 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 0.3849 0.4375 ( 13006 PWs) bands (ev): -32.0328 -32.0328 -32.0315 -32.0315 -31.9892 -31.9892 -31.9885 -31.9885 -31.5693 -31.5693 -31.5611 -31.5611 -31.5588 -31.5588 -31.5581 -31.5581 -31.5544 -31.5544 -31.5544 -31.5544 -13.1314 -13.1314 -13.1292 -13.1292 -13.0332 -13.0332 -13.0325 -13.0325 -12.6333 -12.6333 -12.6291 -12.6291 -12.6146 -12.6146 -12.6070 -12.6070 -12.6030 -12.6030 -12.5593 -12.5593 -11.7919 -11.7919 -11.7879 -11.7879 -11.6697 -11.6697 -11.6498 -11.6498 -11.6022 -11.6022 -11.5861 -11.5861 -11.5505 -11.5505 -11.5422 -11.5422 -11.2598 -11.2598 -11.2337 -11.2337 -11.2089 -11.2089 -11.1950 -11.1950 -11.1848 -11.1848 -11.1746 -11.1746 -11.1586 -11.1586 -11.1280 -11.1280 -11.0891 -11.0891 -11.0752 -11.0752 -11.0549 -11.0549 -11.0514 -11.0514 1.5544 1.5544 2.0215 2.0215 2.8163 2.8163 3.2733 3.2733 3.2925 3.2925 3.5301 3.5301 3.5727 3.5727 3.6365 3.6365 6.8954 6.8954 6.9005 6.9005 7.4112 7.4112 7.4293 7.4293 7.8899 7.8899 8.0695 8.0695 8.2042 8.2042 8.4112 8.4112 8.4670 8.4670 8.5513 8.5513 8.6255 8.6255 8.7414 8.7414 8.7923 8.7923 8.9519 8.9519 9.0143 9.0143 9.1344 9.1344 9.2724 9.2724 9.2859 9.2859 9.6564 9.6564 9.8739 9.8739 9.9670 9.9670 10.1503 10.1503 10.1925 10.1925 10.3439 10.3439 10.5292 10.5292 10.7181 10.7181 11.0266 11.0266 11.0608 11.0608 11.3293 11.3293 11.4938 11.4938 11.7824 11.7824 11.9195 11.9195 12.0459 12.0459 12.1903 12.1903 12.4561 12.4561 12.4913 12.4913 12.8008 12.8008 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9841 0.9841 0.7350 0.7350 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 = 0.3333 0.5774-0.0000 ( 13011 PWs) bands (ev): -32.0535 -32.0535 -32.0535 -32.0535 -31.9670 -31.9670 -31.9670 -31.9670 -31.5742 -31.5742 -31.5603 -31.5603 -31.5603 -31.5603 -31.5570 -31.5570 -31.5523 -31.5523 -31.5523 -31.5523 -13.2050 -13.2050 -13.2050 -13.2050 -13.0070 -13.0070 -13.0069 -13.0069 -12.6390 -12.6390 -12.6387 -12.6387 -12.6370 -12.6370 -12.5856 -12.5856 -12.5831 -12.5831 -12.5528 -12.5528 -11.8771 -11.8771 -11.8750 -11.8750 -11.6944 -11.6944 -11.6920 -11.6920 -11.5602 -11.5602 -11.5585 -11.5585 -11.4028 -11.4028 -11.3976 -11.3976 -11.2554 -11.2554 -11.2290 -11.2290 -11.2117 -11.2117 -11.1865 -11.1865 -11.1771 -11.1771 -11.1703 -11.1703 -11.1598 -11.1598 -11.1239 -11.1239 -11.1167 -11.1167 -11.0669 -11.0669 -11.0560 -11.0560 -11.0476 -11.0476 1.4103 1.4103 2.2655 2.2655 2.7184 2.7184 2.7228 2.7228 3.1949 3.1949 3.4745 3.4745 3.8704 3.8704 3.8713 3.8713 7.1698 7.1698 7.1836 7.1836 7.2009 7.2009 7.4988 7.4988 7.5063 7.5063 7.9896 7.9896 7.9925 7.9925 8.3691 8.3691 8.3948 8.3948 8.4441 8.4441 8.7183 8.7183 8.7469 8.7469 8.9226 8.9226 8.9267 8.9267 9.1577 9.1577 9.2077 9.2077 9.4071 9.4071 9.5602 9.5602 9.5615 9.5615 9.6089 9.6089 9.6587 9.6587 9.8492 9.8492 9.8640 9.8640 10.5651 10.5651 10.5674 10.5674 10.7554 10.7554 10.9944 10.9944 11.3307 11.3307 11.4697 11.4697 11.4878 11.4878 11.8440 11.8440 11.8589 11.8589 12.0080 12.0080 12.0648 12.0648 12.4328 12.4328 12.8125 12.8125 13.1863 13.1865 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.4375 ( 12990 PWs) bands (ev): -32.0322 -32.0322 -32.0322 -32.0322 -31.9889 -31.9889 -31.9889 -31.9889 -31.5699 -31.5699 -31.5613 -31.5613 -31.5583 -31.5583 -31.5583 -31.5583 -31.5542 -31.5542 -31.5542 -31.5542 -13.1302 -13.1302 -13.1301 -13.1301 -13.0329 -13.0329 -13.0328 -13.0328 -12.6287 -12.6287 -12.6273 -12.6273 -12.6160 -12.6160 -12.6015 -12.6015 -12.5992 -12.5992 -12.5734 -12.5734 -11.7917 -11.7917 -11.7879 -11.7879 -11.6697 -11.6697 -11.6512 -11.6512 -11.6024 -11.6024 -11.5870 -11.5870 -11.5465 -11.5465 -11.5436 -11.5436 -11.2562 -11.2562 -11.2354 -11.2354 -11.2154 -11.2154 -11.1923 -11.1923 -11.1900 -11.1900 -11.1811 -11.1811 -11.1528 -11.1528 -11.1270 -11.1270 -11.0836 -11.0836 -11.0663 -11.0663 -11.0585 -11.0585 -11.0565 -11.0565 1.6067 1.6067 2.0286 2.0286 3.0134 3.0134 3.0172 3.0172 3.2874 3.2874 3.4306 3.4306 3.6059 3.6059 3.6079 3.6079 7.0554 7.0554 7.0706 7.0706 7.3631 7.3631 7.3761 7.3761 7.5517 7.5517 7.9874 7.9874 8.3619 8.3619 8.3746 8.3746 8.6563 8.6563 8.6588 8.6588 8.6791 8.6791 8.7758 8.7758 8.8167 8.8167 8.8423 8.8423 9.0549 9.0549 9.2009 9.2009 9.2193 9.2193 9.2617 9.2617 9.8387 9.8387 9.8525 9.8525 9.9009 9.9009 10.0702 10.0702 10.0722 10.0722 10.6381 10.6381 10.7557 10.7557 10.7575 10.7575 10.9522 10.9522 11.0888 11.0888 11.0928 11.0928 11.2105 11.2105 11.8385 11.8385 11.8727 11.8727 11.8811 11.8811 12.3774 12.3774 12.4331 12.4331 12.4530 12.4530 12.9143 12.9143 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 the Fermi energy is 10.2064 ev ! total energy = -929.04729366 Ry Harris-Foulkes estimate = -929.04729367 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.27462148 Ry hartree contribution = 130.53367806 Ry xc contribution = -225.07662930 Ry ewald contribution = -678.22857471 Ry smearing contrib. (-TS) = -0.00114623 Ry convergence has been achieved in 12 iterations Writing output data file Y5Si3C.save init_run : 4.00s CPU 4.17s WALL ( 1 calls) electrons : 85.72s CPU 87.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.26s CPU 3.32s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 72.82s CPU 73.37s WALL ( 12 calls) sum_band : 9.91s CPU 10.70s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.10s WALL ( 13 calls) newd : 2.92s CPU 3.75s WALL ( 13 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 150 calls) cegterg : 69.83s CPU 70.35s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.46s WALL ( 72 calls) addusdens : 0.96s CPU 1.65s WALL ( 12 calls) Called by *egterg: h_psi : 39.17s CPU 39.65s WALL ( 373 calls) s_psi : 6.29s CPU 6.26s WALL ( 373 calls) g_psi : 0.03s CPU 0.05s WALL ( 295 calls) cdiaghg : 20.55s CPU 20.62s WALL ( 367 calls) cegterg:over : 2.81s CPU 2.81s WALL ( 295 calls) cegterg:upda : 1.89s CPU 1.91s WALL ( 295 calls) cegterg:last : 0.74s CPU 0.71s WALL ( 72 calls) cdiaghg:chol : 0.94s CPU 0.96s WALL ( 367 calls) cdiaghg:inve : 0.73s CPU 0.77s WALL ( 367 calls) cdiaghg:para : 1.64s CPU 1.62s WALL ( 734 calls) Called by h_psi: h_psi:vloc : 29.28s CPU 29.79s WALL ( 373 calls) h_psi:vnl : 9.83s CPU 9.79s WALL ( 373 calls) add_vuspsi : 5.07s CPU 5.12s WALL ( 373 calls) General routines calbec : 6.46s CPU 6.36s WALL ( 445 calls) fft : 0.32s CPU 0.35s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 33.11s CPU 33.71s WALL ( 157836 calls) interpolate : 0.11s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 20.49s CPU 21.15s WALL ( 158323 calls) PWSCF : 1m34.63s CPU 1m38.70s WALL This run was terminated on: 14:52:33 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=