Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 6:49 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 79 40 11 3729 1314 189 Max 80 41 12 3734 1334 193 Sum 5731 2893 793 268625 95485 13743 bravais-lattice index = 14 lattice parameter (alat) = 15.9682 a.u. unit-cell volume = 2691.5365 (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 = 41.0000 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)= 15.968185 celldm(2)= 1.000000 celldm(3)= 0.763314 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 0.763314 ) 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 1.310078 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 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 Ge 4.00 72.64000 Ge( 1.00) C 4.00 12.01070 C( 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 ) ( 0.3816568 ) 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 0.4366925), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4366925), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4366925), 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: 268625 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 95485 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 342, 170) NL pseudopotentials 1.18 Mb ( 171, 452) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3732) G-vector shells 0.01 Mb ( 1806) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 342, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 2.34 Mb ( 452, 2, 170) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 141.95502, renormalised to 142.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 69.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -929.35349539 Ry Harris-Foulkes estimate = -931.74029345 Ry estimated scf accuracy < 2.97754273 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 6.2 total cpu time spent up to now is 19.7 secs total energy = -926.40327602 Ry Harris-Foulkes estimate = -938.65728211 Ry estimated scf accuracy < 56.12268915 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.8 total cpu time spent up to now is 27.9 secs total energy = -931.16011728 Ry Harris-Foulkes estimate = -931.79070797 Ry estimated scf accuracy < 1.79224143 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.1 secs total energy = -931.38208421 Ry Harris-Foulkes estimate = -931.39684498 Ry estimated scf accuracy < 0.04505829 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 6.7 total cpu time spent up to now is 41.4 secs total energy = -931.38938785 Ry Harris-Foulkes estimate = -931.39211114 Ry estimated scf accuracy < 0.00622774 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 7.5 total cpu time spent up to now is 49.0 secs total energy = -931.39046680 Ry Harris-Foulkes estimate = -931.39185912 Ry estimated scf accuracy < 0.00381799 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 2.3 total cpu time spent up to now is 54.0 secs total energy = -931.39107588 Ry Harris-Foulkes estimate = -931.39109764 Ry estimated scf accuracy < 0.00006977 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 3.8 total cpu time spent up to now is 59.8 secs total energy = -931.39109930 Ry Harris-Foulkes estimate = -931.39110408 Ry estimated scf accuracy < 0.00001816 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 64.9 secs total energy = -931.39110181 Ry Harris-Foulkes estimate = -931.39110244 Ry estimated scf accuracy < 0.00000387 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 2.2 total cpu time spent up to now is 69.5 secs total energy = -931.39110221 Ry Harris-Foulkes estimate = -931.39110222 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 75.5 secs total energy = -931.39110223 Ry Harris-Foulkes estimate = -931.39110225 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 1.3 total cpu time spent up to now is 79.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11977 PWs) bands (ev): -32.2641 -32.2641 -32.2614 -32.2614 -32.1837 -32.1837 -32.1831 -32.1831 -31.8102 -31.8102 -31.8001 -31.8001 -31.8001 -31.8001 -31.7967 -31.7967 -31.7925 -31.7925 -31.7925 -31.7925 -13.4028 -13.4028 -13.3984 -13.3984 -13.2192 -13.2192 -13.2188 -13.2188 -12.8661 -12.8661 -12.8618 -12.8618 -12.8616 -12.8616 -12.8502 -12.8502 -12.8391 -12.8391 -12.7549 -12.7549 -12.0740 -12.0740 -12.0736 -12.0736 -11.9074 -11.9074 -11.8925 -11.8925 -11.7773 -11.7773 -11.7707 -11.7707 -11.6412 -11.6412 -11.6117 -11.6117 -11.4934 -11.4934 -11.4570 -11.4570 -11.4467 -11.4467 -11.4368 -11.4368 -11.4209 -11.4209 -11.4146 -11.4146 -11.3924 -11.3924 -11.3604 -11.3604 -11.3286 -11.3286 -11.2886 -11.2886 -11.2793 -11.2793 -11.2739 -11.2739 0.8027 0.8027 2.0818 2.0818 2.1974 2.1974 2.4117 2.4117 2.4141 2.4141 2.7074 2.7074 2.7205 2.7205 2.7211 2.7211 6.4917 6.4917 7.0545 7.0545 7.0585 7.0585 7.0807 7.0807 7.7104 7.7104 7.7354 7.7354 8.0356 8.0356 8.1934 8.1934 8.2332 8.2332 8.3198 8.3198 8.5862 8.5862 8.5873 8.5873 8.6082 8.6082 8.6811 8.6811 8.8491 8.8491 8.8849 8.8849 9.4182 9.4182 9.5781 9.5781 9.8822 9.8822 9.9186 9.9186 9.9220 9.9220 9.9528 9.9528 10.1769 10.1769 10.2059 10.2059 10.5139 10.5139 10.6424 10.6424 10.6534 10.6534 10.6954 10.6954 10.7332 10.7332 10.8827 10.8827 11.8900 11.8900 11.9518 11.9518 12.1898 12.1898 12.2607 12.2607 12.8199 12.8199 12.8263 12.8263 13.3284 13.3351 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 0.0278 0.0278 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4367 ( 11923 PWs) bands (ev): -32.2442 -32.2442 -32.2420 -32.2420 -32.2040 -32.2040 -32.2029 -32.2029 -31.8067 -31.8067 -31.7999 -31.7999 -31.7982 -31.7982 -31.7982 -31.7982 -31.7944 -31.7944 -31.7944 -31.7944 -13.3356 -13.3356 -13.3318 -13.3318 -13.2449 -13.2449 -13.2437 -13.2437 -12.8671 -12.8671 -12.8639 -12.8639 -12.8565 -12.8565 -12.8451 -12.8451 -12.8283 -12.8283 -12.7803 -12.7803 -11.9925 -11.9925 -11.9864 -11.9864 -11.8795 -11.8795 -11.8607 -11.8607 -11.8151 -11.8151 -11.7983 -11.7983 -11.7700 -11.7700 -11.7537 -11.7537 -11.4939 -11.4939 -11.4655 -11.4655 -11.4229 -11.4229 -11.4216 -11.4216 -11.4140 -11.4140 -11.4094 -11.4094 -11.4001 -11.4001 -11.3704 -11.3704 -11.3256 -11.3256 -11.3064 -11.3064 -11.2925 -11.2925 -11.2833 -11.2833 1.1395 1.1395 1.8544 1.8544 2.1851 2.1851 2.4683 2.4683 2.5319 2.5319 2.5363 2.5363 2.6910 2.6910 2.7016 2.7016 6.8707 6.8707 6.8764 6.8764 7.0194 7.0194 7.3295 7.3295 7.3300 7.3300 7.6307 7.6307 8.2304 8.2304 8.2938 8.2938 8.3114 8.3114 8.4541 8.4541 8.4557 8.4557 8.5998 8.5998 8.6262 8.6262 9.0743 9.0743 9.1018 9.1018 9.1019 9.1019 9.1477 9.1477 9.2930 9.2930 9.5435 9.5435 9.8698 9.8698 9.8830 9.8830 10.0191 10.0191 10.0974 10.0974 10.1314 10.1314 10.4317 10.4317 10.4444 10.4444 10.8637 10.8637 10.8679 10.8679 11.0239 11.0239 11.2401 11.2401 11.2807 11.2807 12.0490 12.0490 12.0819 12.0819 12.6046 12.6046 12.6129 12.6129 12.6985 12.6985 12.9705 12.9712 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 0.9997 0.9997 0.9073 0.9073 0.4460 0.4460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11926 PWs) bands (ev): -32.2635 -32.2635 -32.2619 -32.2619 -32.1836 -32.1836 -32.1832 -32.1832 -31.8115 -31.8115 -31.8002 -31.8002 -31.7991 -31.7991 -31.7966 -31.7966 -31.7924 -31.7924 -31.7921 -31.7921 -13.4022 -13.4022 -13.3994 -13.3994 -13.2201 -13.2201 -13.2185 -13.2185 -12.8699 -12.8699 -12.8690 -12.8690 -12.8588 -12.8588 -12.8383 -12.8383 -12.8229 -12.8229 -12.7734 -12.7734 -12.0739 -12.0739 -12.0734 -12.0734 -11.9066 -11.9066 -11.8963 -11.8963 -11.7771 -11.7771 -11.7734 -11.7734 -11.6301 -11.6301 -11.6164 -11.6164 -11.4953 -11.4953 -11.4568 -11.4568 -11.4482 -11.4482 -11.4262 -11.4262 -11.4150 -11.4150 -11.4009 -11.4009 -11.3887 -11.3887 -11.3562 -11.3562 -11.3433 -11.3433 -11.3018 -11.3018 -11.2869 -11.2869 -11.2762 -11.2762 1.0566 1.0566 1.8631 1.8631 2.1970 2.1970 2.2641 2.2641 2.2646 2.2646 2.6690 2.6690 2.7024 2.7024 2.8953 2.8953 6.5539 6.5539 7.1483 7.1483 7.1672 7.1672 7.4583 7.4583 7.6923 7.6923 7.7345 7.7345 7.7534 7.7534 8.1393 8.1393 8.1764 8.1764 8.2181 8.2181 8.6903 8.6903 8.8051 8.8051 8.8603 8.8603 8.8869 8.8869 8.8939 8.8939 8.9379 8.9379 9.1128 9.1128 9.4164 9.4164 9.6203 9.6203 9.6980 9.6980 9.8022 9.8022 9.8594 9.8594 10.0738 10.0738 10.1159 10.1159 10.5907 10.5907 10.6433 10.6433 10.8484 10.8484 10.8830 10.8830 10.9412 10.9412 11.1834 11.1834 11.7769 11.7769 11.9142 11.9142 12.2107 12.2107 12.3856 12.3856 12.6986 12.6986 12.7419 12.7419 12.8731 12.8731 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 0.9823 0.9823 0.7164 0.7164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4367 ( 11921 PWs) bands (ev): -32.2437 -32.2437 -32.2425 -32.2425 -32.2038 -32.2038 -32.2031 -32.2031 -31.8078 -31.8078 -31.8004 -31.8004 -31.7981 -31.7981 -31.7974 -31.7974 -31.7941 -31.7941 -31.7941 -31.7941 -13.3346 -13.3346 -13.3324 -13.3324 -13.2445 -13.2445 -13.2440 -13.2440 -12.8642 -12.8642 -12.8596 -12.8596 -12.8471 -12.8471 -12.8391 -12.8391 -12.8352 -12.8352 -12.7958 -12.7958 -11.9912 -11.9912 -11.9875 -11.9875 -11.8795 -11.8795 -11.8619 -11.8619 -11.8158 -11.8158 -11.8010 -11.8010 -11.7629 -11.7629 -11.7546 -11.7546 -11.4920 -11.4920 -11.4676 -11.4676 -11.4427 -11.4427 -11.4278 -11.4278 -11.4103 -11.4103 -11.4041 -11.4041 -11.3949 -11.3949 -11.3654 -11.3654 -11.3212 -11.3212 -11.3079 -11.3079 -11.2893 -11.2893 -11.2854 -11.2854 1.3383 1.3383 1.9095 1.9095 2.0824 2.0824 2.3641 2.3641 2.4023 2.4023 2.5965 2.5965 2.6111 2.6111 2.6664 2.6664 6.7314 6.7314 6.7703 6.7703 7.2492 7.2492 7.2822 7.2822 7.7413 7.7413 7.9369 7.9369 8.0596 8.0596 8.3049 8.3049 8.3660 8.3660 8.4323 8.4323 8.5166 8.5166 8.6273 8.6273 8.6723 8.6723 8.8267 8.8267 8.9276 8.9276 9.0267 9.0267 9.1613 9.1613 9.1960 9.1960 9.5734 9.5734 9.7894 9.7894 9.8784 9.8784 10.0721 10.0721 10.1177 10.1177 10.2522 10.2522 10.4462 10.4462 10.6463 10.6463 10.9485 10.9485 10.9781 10.9781 11.2839 11.2839 11.3786 11.3786 11.7020 11.7020 11.8389 11.8389 11.9768 11.9768 12.0855 12.0855 12.4000 12.4000 12.4502 12.4502 12.6778 12.6778 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 0.9844 0.9844 0.6881 0.6881 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 11964 PWs) bands (ev): -32.2627 -32.2627 -32.2627 -32.2627 -32.1835 -32.1835 -32.1835 -32.1835 -31.8122 -31.8122 -31.7995 -31.7995 -31.7995 -31.7995 -31.7967 -31.7967 -31.7922 -31.7922 -31.7922 -31.7922 -13.4009 -13.4009 -13.4009 -13.4009 -13.2195 -13.2195 -13.2195 -13.2195 -12.8694 -12.8694 -12.8682 -12.8682 -12.8661 -12.8661 -12.8214 -12.8214 -12.8162 -12.8162 -12.7901 -12.7901 -12.0745 -12.0745 -12.0725 -12.0725 -11.9033 -11.9033 -11.9014 -11.9014 -11.7764 -11.7764 -11.7751 -11.7751 -11.6245 -11.6245 -11.6200 -11.6200 -11.4876 -11.4876 -11.4619 -11.4619 -11.4464 -11.4464 -11.4175 -11.4175 -11.4138 -11.4138 -11.4027 -11.4027 -11.3872 -11.3872 -11.3535 -11.3535 -11.3515 -11.3515 -11.3015 -11.3015 -11.2894 -11.2894 -11.2830 -11.2830 1.2599 1.2599 1.8753 1.8753 1.8794 1.8794 2.1968 2.1968 2.2799 2.2799 2.6099 2.6099 2.8686 2.8686 2.8696 2.8696 7.0039 7.0039 7.0300 7.0300 7.0939 7.0939 7.3726 7.3726 7.3831 7.3831 7.7894 7.7894 7.8400 7.8400 8.2647 8.2647 8.2775 8.2775 8.3257 8.3257 8.6101 8.6101 8.6320 8.6320 8.8540 8.8540 8.8612 8.8612 9.0733 9.0733 9.0792 9.0792 9.3037 9.3037 9.4746 9.4746 9.4750 9.4750 9.4785 9.4785 9.5523 9.5523 9.7690 9.7690 9.7860 9.7860 10.4569 10.4569 10.4720 10.4720 10.6883 10.6883 10.8925 10.8925 11.2229 11.2229 11.3180 11.3180 11.3407 11.3407 11.7974 11.7974 11.8155 11.8155 11.9861 11.9861 12.0527 12.0527 12.2744 12.2744 12.6855 12.6855 13.1358 13.1359 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 0.4367 ( 11937 PWs) bands (ev): -32.2431 -32.2431 -32.2431 -32.2431 -32.2035 -32.2035 -32.2035 -32.2035 -31.8083 -31.8083 -31.8005 -31.8005 -31.7976 -31.7976 -31.7976 -31.7976 -31.7939 -31.7939 -31.7939 -31.7939 -13.3335 -13.3335 -13.3334 -13.3334 -13.2443 -13.2443 -13.2441 -13.2441 -12.8604 -12.8604 -12.8574 -12.8574 -12.8471 -12.8471 -12.8359 -12.8359 -12.8312 -12.8312 -12.8088 -12.8088 -11.9909 -11.9909 -11.9875 -11.9875 -11.8797 -11.8797 -11.8628 -11.8628 -11.8160 -11.8160 -11.8018 -11.8018 -11.7586 -11.7586 -11.7564 -11.7564 -11.4887 -11.4887 -11.4693 -11.4693 -11.4497 -11.4497 -11.4286 -11.4286 -11.4141 -11.4141 -11.4070 -11.4070 -11.3895 -11.3895 -11.3645 -11.3645 -11.3161 -11.3161 -11.3001 -11.3001 -11.2923 -11.2923 -11.2904 -11.2904 1.4749 1.4749 1.9353 1.9353 2.1349 2.1349 2.1384 2.1384 2.3790 2.3790 2.5467 2.5467 2.6428 2.6428 2.6445 2.6445 6.9040 6.9040 6.9286 6.9286 7.1586 7.1586 7.1831 7.1831 7.4372 7.4372 7.8553 7.8553 8.2699 8.2699 8.2748 8.2748 8.5176 8.5176 8.5286 8.5286 8.5749 8.5749 8.6752 8.6752 8.7002 8.7002 8.7400 8.7400 8.9516 8.9516 9.1023 9.1023 9.1025 9.1025 9.1559 9.1559 9.7481 9.7481 9.7497 9.7497 9.8176 9.8176 10.0028 10.0028 10.0046 10.0046 10.5494 10.5494 10.6840 10.6840 10.6935 10.6935 10.8526 10.8526 11.0425 11.0425 11.0457 11.0457 11.1209 11.1209 11.7492 11.7492 11.7689 11.7689 11.8180 11.8180 12.3241 12.3241 12.3843 12.3843 12.4148 12.4148 12.7835 12.7835 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 0.9999 0.9999 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 10.1285 ev ! total energy = -931.39110223 Ry Harris-Foulkes estimate = -931.39110224 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.83685564 Ry hartree contribution = 132.46471093 Ry xc contribution = -228.22023386 Ry ewald contribution = -673.79763530 Ry smearing contrib. (-TS) = -0.00108835 Ry convergence has been achieved in 12 iterations Writing output data file Y5Ge3C.save init_run : 3.33s CPU 3.49s WALL ( 1 calls) electrons : 71.54s CPU 73.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.77s CPU 2.84s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.83s CPU 62.27s WALL ( 12 calls) sum_band : 8.59s CPU 9.08s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 1.90s CPU 2.34s WALL ( 13 calls) mix_rho : 0.09s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 150 calls) cegterg : 59.21s CPU 60.54s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.99s WALL ( 72 calls) addusdens : 0.65s CPU 1.02s WALL ( 12 calls) Called by *egterg: h_psi : 34.57s CPU 35.15s WALL ( 359 calls) s_psi : 4.41s CPU 4.42s WALL ( 359 calls) g_psi : 0.04s CPU 0.05s WALL ( 281 calls) cdiaghg : 16.76s CPU 16.88s WALL ( 353 calls) cegterg:over : 2.49s CPU 2.47s WALL ( 281 calls) cegterg:upda : 1.68s CPU 1.68s WALL ( 281 calls) cegterg:last : 0.67s CPU 0.65s WALL ( 72 calls) cdiaghg:chol : 0.85s CPU 0.87s WALL ( 353 calls) cdiaghg:inve : 0.71s CPU 0.68s WALL ( 353 calls) cdiaghg:para : 1.30s CPU 1.37s WALL ( 706 calls) Called by h_psi: h_psi:vloc : 27.32s CPU 27.81s WALL ( 359 calls) h_psi:vnl : 7.19s CPU 7.28s WALL ( 359 calls) add_vuspsi : 3.65s CPU 3.73s WALL ( 359 calls) General routines calbec : 4.82s CPU 4.84s WALL ( 431 calls) fft : 0.34s CPU 0.33s WALL ( 387 calls) ffts : 0.03s CPU 0.05s WALL ( 100 calls) fftw : 30.93s CPU 31.69s WALL ( 158284 calls) interpolate : 0.12s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 18.49s CPU 19.22s WALL ( 158771 calls) PWSCF : 1m18.86s CPU 1m23.02s WALL This run was terminated on: 6: 8:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=