Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:48:15 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 62 45 12 2546 1523 220 Max 63 46 13 2551 1551 222 Sum 4507 3241 877 183511 110643 15879 bravais-lattice index = 14 lattice parameter (alat) = 15.9531 a.u. unit-cell volume = 2623.9671 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 15.953067 celldm(2)= 1.000000 celldm(3)= 0.746269 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 0.746269 ) 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 1.340000 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 H 1.00 1.00790 H( 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 ) ( 0.3731343 ) 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 0.4466667), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4466667), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4466667), 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: 183511 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 110643 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 394, 164) NL pseudopotentials 1.65 Mb ( 197, 548) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2551) G-vector shells 0.01 Mb ( 1291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 394, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.74 Mb ( 548, 2, 164) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.95598, renormalised to 136.00000 Starting wfc are 312 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 72.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -906.58794849 Ry Harris-Foulkes estimate = -907.09145967 Ry estimated scf accuracy < 0.75996688 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 5.2 total cpu time spent up to now is 25.4 secs total energy = -906.06121693 Ry Harris-Foulkes estimate = -907.43218928 Ry estimated scf accuracy < 4.37878652 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 5.2 total cpu time spent up to now is 34.0 secs total energy = -906.82563588 Ry Harris-Foulkes estimate = -906.99846097 Ry estimated scf accuracy < 0.64825436 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.8 total cpu time spent up to now is 39.6 secs total energy = -906.89462869 Ry Harris-Foulkes estimate = -906.90552205 Ry estimated scf accuracy < 0.03515499 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 5.2 total cpu time spent up to now is 47.4 secs total energy = -906.90003809 Ry Harris-Foulkes estimate = -906.90106171 Ry estimated scf accuracy < 0.00368968 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 4.8 total cpu time spent up to now is 54.3 secs total energy = -906.90055818 Ry Harris-Foulkes estimate = -906.90056531 Ry estimated scf accuracy < 0.00006668 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 4.0 total cpu time spent up to now is 61.6 secs total energy = -906.90058160 Ry Harris-Foulkes estimate = -906.90058271 Ry estimated scf accuracy < 0.00000416 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 67.6 secs total energy = -906.90058252 Ry Harris-Foulkes estimate = -906.90058257 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 3.2 total cpu time spent up to now is 73.7 secs total energy = -906.90058260 Ry Harris-Foulkes estimate = -906.90058260 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 3.5 total cpu time spent up to now is 80.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13849 PWs) bands (ev): -32.1801 -32.1801 -32.1584 -32.1584 -32.1584 -32.1584 -32.1555 -32.1555 -32.1475 -32.1475 -32.1475 -32.1475 -31.8591 -31.8591 -31.8573 -31.8573 -31.7579 -31.7579 -31.7574 -31.7574 -13.2184 -13.2184 -13.2150 -13.2150 -13.1968 -13.1968 -13.1887 -13.1887 -13.1870 -13.1870 -13.1257 -13.1257 -13.0417 -13.0417 -13.0392 -13.0392 -12.8106 -12.8106 -12.7566 -12.7566 -11.8622 -11.8622 -11.8387 -11.8387 -11.8356 -11.8356 -11.8202 -11.8202 -11.7781 -11.7781 -11.7717 -11.7717 -11.7648 -11.7648 -11.7532 -11.7532 -11.7235 -11.7235 -11.6942 -11.6942 -11.6779 -11.6779 -11.6638 -11.6638 -11.6626 -11.6626 -11.6122 -11.6122 -11.4378 -11.4378 -11.3927 -11.3927 -11.3233 -11.3233 -11.3202 -11.3202 -11.1289 -11.1289 -11.1282 -11.1282 1.8486 1.8486 3.2478 3.2478 3.2523 3.2523 3.7109 3.7109 3.7198 3.7198 3.7802 3.7802 5.0746 5.0746 5.8323 5.8323 6.6268 6.6268 7.0788 7.0788 7.3568 7.3568 7.3735 7.3735 7.8446 7.8446 7.8674 7.8674 8.1442 8.1442 8.1784 8.1784 8.2437 8.2437 8.6629 8.6629 8.6736 8.6736 9.2340 9.2340 9.2436 9.2436 9.3613 9.3613 9.4322 9.4322 9.4677 9.4677 9.6161 9.6161 9.9280 9.9280 10.0098 10.0098 10.0968 10.0968 10.1312 10.1312 10.5327 10.5327 10.6050 10.6050 10.6131 10.6131 11.0726 11.0726 11.2727 11.2727 11.5308 11.5308 11.5477 11.5477 11.6480 11.6480 11.6746 11.6747 12.1871 12.1871 12.2119 12.2119 12.2174 12.2174 13.0264 13.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4467 ( 13802 PWs) bands (ev): -32.1739 -32.1739 -32.1616 -32.1616 -32.1557 -32.1557 -32.1556 -32.1556 -32.1502 -32.1502 -32.1502 -32.1502 -31.8339 -31.8339 -31.8328 -31.8328 -31.7831 -31.7831 -31.7831 -31.7831 -13.2107 -13.2107 -13.2101 -13.2101 -13.1959 -13.1959 -13.1953 -13.1953 -13.1795 -13.1795 -13.1433 -13.1433 -12.9534 -12.9534 -12.9386 -12.9386 -12.8392 -12.8392 -12.7992 -12.7992 -11.8738 -11.8738 -11.8599 -11.8599 -11.8136 -11.8136 -11.8052 -11.8052 -11.7968 -11.7968 -11.7598 -11.7598 -11.7503 -11.7503 -11.7139 -11.7139 -11.7032 -11.7032 -11.6930 -11.6930 -11.6747 -11.6747 -11.6691 -11.6691 -11.5869 -11.5869 -11.5564 -11.5564 -11.4142 -11.4142 -11.3823 -11.3823 -11.3546 -11.3546 -11.3423 -11.3423 -11.3118 -11.3118 -11.3037 -11.3037 2.2547 2.2547 3.1891 3.1891 3.4121 3.4121 3.4145 3.4145 3.6643 3.6643 3.6692 3.6692 5.2015 5.2015 5.5540 5.5540 7.1015 7.1015 7.1390 7.1390 7.1633 7.1633 7.5580 7.5580 7.5961 7.5961 7.7482 7.7482 8.3716 8.3716 8.5080 8.5080 8.6570 8.6570 8.6625 8.6625 8.6739 8.6739 8.6796 8.6796 9.1417 9.1417 9.1462 9.1462 9.2979 9.2979 9.3179 9.3179 9.4075 9.4075 9.5635 9.5635 10.2076 10.2076 10.2400 10.2400 10.4737 10.4737 10.4976 10.4976 11.0434 11.0434 11.0446 11.0446 11.1132 11.1132 11.4798 11.4798 11.6066 11.6066 11.6235 11.6235 11.6543 11.6543 11.6850 11.6850 12.5340 12.5340 12.5345 12.5345 12.9173 12.9175 13.0534 13.0551 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 0.0019 0.0019 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13820 PWs) bands (ev): -32.1786 -32.1786 -32.1596 -32.1596 -32.1584 -32.1584 -32.1555 -32.1555 -32.1479 -32.1479 -32.1475 -32.1475 -31.8586 -31.8586 -31.8576 -31.8576 -31.7577 -31.7577 -31.7575 -31.7575 -13.2224 -13.2224 -13.2172 -13.2172 -13.2017 -13.2017 -13.1917 -13.1917 -13.1805 -13.1805 -13.1149 -13.1149 -13.0415 -13.0415 -13.0405 -13.0405 -12.8001 -12.8001 -12.7688 -12.7688 -11.8603 -11.8603 -11.8514 -11.8514 -11.8397 -11.8397 -11.8163 -11.8163 -11.7971 -11.7971 -11.7698 -11.7698 -11.7581 -11.7581 -11.7479 -11.7479 -11.7129 -11.7129 -11.6960 -11.6960 -11.6672 -11.6672 -11.6621 -11.6621 -11.6399 -11.6399 -11.6236 -11.6236 -11.4306 -11.4306 -11.4139 -11.4139 -11.3241 -11.3241 -11.3224 -11.3224 -11.1297 -11.1297 -11.1280 -11.1280 2.1697 2.1697 2.9076 2.9076 3.1133 3.1133 3.5308 3.5308 3.7078 3.7078 3.9495 3.9495 4.9763 4.9763 5.8328 5.8328 6.7742 6.7742 7.1874 7.1874 7.5074 7.5074 7.6989 7.6989 7.7386 7.7386 8.0427 8.0427 8.1349 8.1349 8.2098 8.2098 8.2962 8.2962 8.5768 8.5768 8.7750 8.7750 8.8861 8.8861 9.0467 9.0467 9.2138 9.2138 9.3472 9.3472 9.3594 9.3594 9.4630 9.4630 9.8346 9.8346 10.1001 10.1001 10.3476 10.3476 10.5020 10.5020 10.5575 10.5575 10.7845 10.7845 10.8650 10.8650 10.9721 10.9721 11.2219 11.2219 11.3610 11.3610 11.5653 11.5653 11.7665 11.7665 11.8723 11.8723 12.1536 12.1536 12.2367 12.2367 12.4705 12.4705 12.7484 12.7489 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 0.9519 0.9519 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4467 ( 13833 PWs) bands (ev): -32.1728 -32.1728 -32.1613 -32.1613 -32.1566 -32.1566 -32.1558 -32.1558 -32.1505 -32.1505 -32.1505 -32.1505 -31.8337 -31.8337 -31.8330 -31.8330 -31.7831 -31.7831 -31.7831 -31.7831 -13.2135 -13.2135 -13.2110 -13.2110 -13.1988 -13.1988 -13.1920 -13.1920 -13.1793 -13.1793 -13.1358 -13.1358 -12.9510 -12.9510 -12.9425 -12.9425 -12.8318 -12.8318 -12.8085 -12.8085 -11.8727 -11.8727 -11.8665 -11.8665 -11.8161 -11.8161 -11.7994 -11.7994 -11.7730 -11.7730 -11.7591 -11.7591 -11.7555 -11.7555 -11.7247 -11.7247 -11.7141 -11.7141 -11.6983 -11.6983 -11.6768 -11.6768 -11.6723 -11.6723 -11.5731 -11.5731 -11.5551 -11.5551 -11.4073 -11.4073 -11.3934 -11.3934 -11.3534 -11.3534 -11.3451 -11.3451 -11.3081 -11.3081 -11.3031 -11.3031 2.5380 2.5380 3.1519 3.1519 3.2053 3.2053 3.4599 3.4599 3.5384 3.5384 3.6198 3.6198 5.0237 5.0237 5.4597 5.4597 6.9785 6.9785 6.9971 6.9971 7.4405 7.4405 7.5494 7.5494 7.9984 7.9984 8.2444 8.2444 8.2912 8.2912 8.5324 8.5324 8.5400 8.5400 8.6848 8.6848 8.8691 8.8691 8.8940 8.8940 9.0066 9.0066 9.1186 9.1186 9.1367 9.1367 9.3224 9.3224 9.3447 9.3447 9.4121 9.4121 10.3252 10.3252 10.3482 10.3482 10.6694 10.6694 10.7349 10.7349 11.0206 11.0206 11.1129 11.1129 11.2233 11.2233 11.2785 11.2785 11.3951 11.3951 11.6296 11.6296 11.7033 11.7033 11.9820 11.9820 12.0409 12.0409 12.3357 12.3357 12.4342 12.4343 12.6737 12.6737 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 0.9904 0.9904 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13809 PWs) bands (ev): -32.1777 -32.1777 -32.1594 -32.1594 -32.1594 -32.1594 -32.1555 -32.1555 -32.1478 -32.1478 -32.1478 -32.1478 -31.8581 -31.8581 -31.8581 -31.8581 -31.7576 -31.7576 -31.7576 -31.7576 -13.2210 -13.2210 -13.2209 -13.2209 -13.2043 -13.2043 -13.1912 -13.1912 -13.1801 -13.1801 -13.1091 -13.1091 -13.0415 -13.0415 -13.0411 -13.0411 -12.7850 -12.7850 -12.7848 -12.7848 -11.8601 -11.8601 -11.8553 -11.8553 -11.8425 -11.8425 -11.8120 -11.8120 -11.8064 -11.8064 -11.7730 -11.7730 -11.7521 -11.7521 -11.7415 -11.7415 -11.7236 -11.7236 -11.6812 -11.6812 -11.6636 -11.6636 -11.6580 -11.6580 -11.6394 -11.6394 -11.6241 -11.6241 -11.4283 -11.4283 -11.4247 -11.4247 -11.3244 -11.3244 -11.3238 -11.3238 -11.1295 -11.1295 -11.1284 -11.1284 2.6277 2.6277 2.6319 2.6319 2.8793 2.8793 3.3163 3.3163 3.9072 3.9072 3.9080 3.9080 4.9661 4.9661 5.8331 5.8331 7.2823 7.2823 7.3115 7.3115 7.3976 7.3976 7.4047 7.4047 7.4971 7.4971 8.0865 8.0865 8.0891 8.0891 8.2573 8.2573 8.3956 8.3956 8.7233 8.7233 8.7640 8.7640 8.7808 8.7808 9.0985 9.0985 9.1578 9.1578 9.4651 9.4651 9.4760 9.4760 9.5539 9.5539 9.6837 9.6837 9.9671 9.9671 9.9756 9.9756 10.6399 10.6399 10.8996 10.8996 10.9104 10.9104 10.9660 10.9660 11.1029 11.1029 11.1109 11.1109 11.1702 11.1702 11.6827 11.6827 11.7352 11.7352 11.9927 11.9927 12.1330 12.1330 12.1424 12.1424 12.5783 12.5783 12.5887 12.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4467 ( 13827 PWs) bands (ev): -32.1722 -32.1722 -32.1611 -32.1611 -32.1564 -32.1564 -32.1564 -32.1564 -32.1506 -32.1506 -32.1506 -32.1506 -31.8333 -31.8333 -31.8333 -31.8333 -31.7831 -31.7831 -31.7831 -31.7831 -13.2142 -13.2142 -13.2120 -13.2120 -13.1991 -13.1991 -13.1917 -13.1917 -13.1793 -13.1793 -13.1319 -13.1319 -12.9473 -12.9473 -12.9470 -12.9470 -12.8208 -12.8208 -12.8206 -12.8206 -11.8736 -11.8736 -11.8689 -11.8689 -11.8146 -11.8146 -11.7920 -11.7920 -11.7664 -11.7664 -11.7641 -11.7641 -11.7521 -11.7521 -11.7220 -11.7220 -11.7202 -11.7202 -11.7120 -11.7120 -11.6802 -11.6802 -11.6692 -11.6692 -11.5684 -11.5684 -11.5525 -11.5525 -11.4070 -11.4070 -11.3957 -11.3957 -11.3540 -11.3540 -11.3461 -11.3461 -11.3045 -11.3045 -11.3043 -11.3043 2.9368 2.9368 2.9408 2.9408 3.0795 3.0795 3.3257 3.3257 3.5870 3.5870 3.5892 3.5892 4.9524 4.9524 5.4025 5.4025 7.1279 7.1279 7.1429 7.1429 7.4344 7.4344 7.4518 7.4518 7.7389 7.7389 8.1020 8.1020 8.6314 8.6314 8.6437 8.6437 8.6672 8.6672 8.8010 8.8010 8.8180 8.8180 8.9067 8.9067 8.9355 8.9355 9.1515 9.1515 9.2240 9.2240 9.3405 9.3405 9.3699 9.3699 9.5343 9.5343 10.2278 10.2278 10.2394 10.2394 10.9257 10.9257 10.9580 10.9581 10.9715 10.9715 11.1707 11.1707 11.1900 11.1900 11.2173 11.2173 11.2783 11.2783 11.4035 11.4035 11.4206 11.4206 11.8443 11.8443 12.3163 12.3163 12.3568 12.3568 12.3739 12.3739 12.5485 12.5485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3882 ev ! total energy = -906.90058260 Ry Harris-Foulkes estimate = -906.90058260 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.44572082 Ry hartree contribution = 130.85434702 Ry xc contribution = -217.66625253 Ry ewald contribution = -651.64264187 Ry smearing contrib. (-TS) = -0.00031440 Ry convergence has been achieved in 10 iterations Writing output data file Y5Si3H.save init_run : 3.71s CPU 3.82s WALL ( 1 calls) electrons : 73.45s CPU 74.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 3.24s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 62.34s CPU 62.80s WALL ( 11 calls) sum_band : 8.99s CPU 9.09s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 2.09s CPU 2.14s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 138 calls) cegterg : 60.19s CPU 60.64s WALL ( 66 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.32s WALL ( 66 calls) addusdens : 0.78s CPU 0.79s WALL ( 11 calls) Called by *egterg: h_psi : 36.40s CPU 36.75s WALL ( 319 calls) s_psi : 5.57s CPU 5.57s WALL ( 319 calls) g_psi : 0.04s CPU 0.04s WALL ( 247 calls) cdiaghg : 15.16s CPU 15.29s WALL ( 307 calls) cegterg:over : 2.38s CPU 2.35s WALL ( 247 calls) cegterg:upda : 1.58s CPU 1.58s WALL ( 247 calls) cegterg:last : 0.64s CPU 0.64s WALL ( 66 calls) cdiaghg:chol : 0.65s CPU 0.72s WALL ( 307 calls) cdiaghg:inve : 0.58s CPU 0.55s WALL ( 307 calls) cdiaghg:para : 1.16s CPU 1.19s WALL ( 614 calls) Called by h_psi: h_psi:vloc : 27.46s CPU 27.81s WALL ( 319 calls) h_psi:vnl : 8.90s CPU 8.88s WALL ( 319 calls) add_vuspsi : 4.67s CPU 4.68s WALL ( 319 calls) General routines calbec : 5.77s CPU 5.76s WALL ( 385 calls) fft : 0.20s CPU 0.22s WALL ( 335 calls) ffts : 0.05s CPU 0.04s WALL ( 88 calls) fftw : 31.39s CPU 31.75s WALL ( 140324 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 20.05s CPU 20.21s WALL ( 140747 calls) PWSCF : 1m21.97s CPU 1m23.56s WALL This run was terminated on: 0:49:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=