Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:22 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 130 52 14 5946 1474 226 Max 131 53 15 5951 1492 231 Sum 4709 1877 529 214185 53463 8191 bravais-lattice index = 14 lattice parameter (alat) = 11.8089 a.u. unit-cell volume = 1452.1139 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 11.808898 celldm(2)= 1.000000 celldm(3)= 0.881805 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.881805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.134037 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2268075), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4536150), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2268075), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4536150), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2268075), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4536150), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2268075), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4536150), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2268075), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4536150), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2268075), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4536150), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 214185 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 53463 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 388, 112) NL pseudopotentials 0.89 Mb ( 194, 300) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.05 Mb ( 5951) G-vector shells 0.02 Mb ( 2778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 388, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.03 Mb ( 300, 2, 112) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 93.98275, renormalised to 94.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 60.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.6 total cpu time spent up to now is 22.8 secs total energy = -674.38049512 Ry Harris-Foulkes estimate = -675.16989655 Ry estimated scf accuracy < 1.04194118 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 33.4 secs total energy = -674.60849077 Ry Harris-Foulkes estimate = -675.40567071 Ry estimated scf accuracy < 1.66817178 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.4 total cpu time spent up to now is 41.5 secs total energy = -674.90939309 Ry Harris-Foulkes estimate = -674.92265050 Ry estimated scf accuracy < 0.02332565 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.48E-05, avg # of iterations = 8.3 total cpu time spent up to now is 55.6 secs total energy = -674.92469255 Ry Harris-Foulkes estimate = -674.92948504 Ry estimated scf accuracy < 0.01037673 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.2 total cpu time spent up to now is 64.5 secs total energy = -674.92684933 Ry Harris-Foulkes estimate = -674.92770060 Ry estimated scf accuracy < 0.00203727 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 5.2 total cpu time spent up to now is 73.7 secs total energy = -674.92719120 Ry Harris-Foulkes estimate = -674.92723402 Ry estimated scf accuracy < 0.00009222 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.7 secs total energy = -674.92724211 Ry Harris-Foulkes estimate = -674.92724739 Ry estimated scf accuracy < 0.00001412 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 91.6 secs total energy = -674.92724276 Ry Harris-Foulkes estimate = -674.92724414 Ry estimated scf accuracy < 0.00000296 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 99.9 secs total energy = -674.92724363 Ry Harris-Foulkes estimate = -674.92724364 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-11, avg # of iterations = 4.0 total cpu time spent up to now is 111.7 secs total energy = -674.92724368 Ry Harris-Foulkes estimate = -674.92724370 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 1.5 total cpu time spent up to now is 117.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6693 PWs) bands (ev): -23.7486 -23.7486 -23.7416 -23.7416 -6.6058 -6.6058 -6.5605 -6.5605 -5.5069 -5.5069 -5.4500 -5.4500 -5.4319 -5.4319 -5.4088 -5.4088 0.4754 0.4754 2.0924 2.0924 4.7418 4.7418 4.9347 4.9347 5.0148 5.0148 5.1938 5.1938 5.3049 5.3049 5.5054 5.5054 5.5112 5.5112 5.7290 5.7290 5.8830 5.8830 6.1028 6.1028 6.1570 6.1570 6.1875 6.1875 6.4056 6.4056 6.7031 6.7031 6.9911 6.9911 7.2087 7.2087 7.4023 7.4023 7.4938 7.4938 7.5057 7.5057 7.5535 7.5535 7.6737 7.6737 7.7257 7.7257 7.7909 7.7909 7.9683 7.9683 8.2412 8.2412 8.3137 8.3137 8.4039 8.4039 8.6477 8.6477 8.7682 8.7682 9.1224 9.1224 9.1559 9.1559 9.2103 9.2103 9.6187 9.6187 9.6666 9.6666 9.8862 9.8862 9.9642 9.9642 10.2134 10.2134 10.8000 10.8000 12.3862 12.3862 12.5670 12.5670 12.6356 12.6356 13.1604 13.1604 15.6622 15.6623 15.6805 15.6805 15.9774 15.9775 15.9992 15.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2268 ( 6637 PWs) bands (ev): -23.7485 -23.7485 -23.7416 -23.7416 -6.6047 -6.6047 -6.5630 -6.5630 -5.5046 -5.5046 -5.4496 -5.4496 -5.4385 -5.4385 -5.4094 -5.4094 0.6285 0.6285 2.2036 2.2036 4.6646 4.6646 4.7591 4.7591 4.8879 4.8879 5.1329 5.1329 5.3736 5.3736 5.5069 5.5069 5.5192 5.5192 5.7722 5.7722 5.8199 5.8199 6.0368 6.0368 6.1261 6.1261 6.1623 6.1623 6.3078 6.3078 6.6086 6.6086 6.9949 6.9949 7.0732 7.0732 7.4384 7.4384 7.4430 7.4430 7.4482 7.4482 7.4931 7.4931 7.5872 7.5872 7.7355 7.7355 7.8204 7.8204 7.9980 7.9980 8.2350 8.2350 8.2509 8.2509 8.2535 8.2535 8.3631 8.3631 8.5608 8.5608 8.9380 8.9380 9.1262 9.1262 9.2215 9.2215 9.7911 9.7911 10.0742 10.0742 10.2657 10.2657 10.2934 10.2934 10.9511 10.9511 11.0302 11.0302 12.2021 12.2021 12.3790 12.3790 13.2141 13.2141 13.6172 13.6172 14.9575 14.9575 15.3366 15.3366 15.4533 15.4533 16.1122 16.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4536 ( 6686 PWs) bands (ev): -23.7484 -23.7484 -23.7416 -23.7416 -6.6028 -6.6028 -6.5671 -6.5671 -5.5008 -5.5008 -5.4491 -5.4491 -5.4488 -5.4488 -5.4105 -5.4105 0.9327 0.9327 2.4330 2.4330 4.0111 4.0111 4.5509 4.5509 4.7347 4.7347 5.2679 5.2679 5.4993 5.4993 5.5496 5.5496 5.6214 5.6214 5.6886 5.6886 5.8514 5.8514 5.9506 5.9506 6.0814 6.0814 6.1147 6.1147 6.2037 6.2037 6.3941 6.3941 6.8920 6.8920 7.0012 7.0012 7.2211 7.2211 7.2254 7.2254 7.3875 7.3875 7.5004 7.5004 7.5534 7.5534 7.7186 7.7186 7.8202 7.8202 8.0522 8.0522 8.1173 8.1173 8.1690 8.1690 8.2914 8.2914 8.5565 8.5565 8.5668 8.5668 8.8841 8.8841 9.1581 9.1581 9.2519 9.2519 9.9735 9.9735 10.0165 10.0165 10.4259 10.4259 10.4784 10.4784 11.4649 11.4649 12.0490 12.0490 12.0607 12.0607 12.8492 12.8492 13.4106 13.4106 13.9837 13.9837 14.7327 14.7327 15.0837 15.0837 15.3419 15.3419 15.9037 15.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6688 PWs) bands (ev): -23.7475 -23.7475 -23.7426 -23.7426 -6.6007 -6.6007 -6.5686 -6.5686 -5.4967 -5.4967 -5.4483 -5.4483 -5.4360 -5.4360 -5.4267 -5.4267 0.6790 0.6790 1.8027 1.8027 4.9776 4.9776 5.0425 5.0425 5.1714 5.1714 5.2920 5.2920 5.3797 5.3797 5.5852 5.5852 5.6637 5.6637 5.7638 5.7638 5.9974 5.9974 6.0587 6.0587 6.0758 6.0758 6.1557 6.1557 6.4501 6.4501 6.5969 6.5969 6.8252 6.8252 7.0613 7.0613 7.2548 7.2548 7.3577 7.3577 7.3986 7.3986 7.5486 7.5486 7.5866 7.5866 7.7137 7.7137 7.8382 7.8382 7.8600 7.8600 7.9916 7.9916 8.2151 8.2151 8.3123 8.3123 8.5377 8.5377 8.6697 8.6697 8.8688 8.8688 9.0809 9.0809 9.1919 9.1919 9.2823 9.2823 9.8583 9.8583 10.0640 10.0640 10.1536 10.1536 10.2620 10.2620 11.7413 11.7413 12.0537 12.0537 12.2903 12.2903 13.3190 13.3190 14.4573 14.4573 14.5780 14.5780 15.2747 15.2747 15.5035 15.5035 15.8389 15.8389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9195 0.9195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2268 ( 6667 PWs) bands (ev): -23.7474 -23.7474 -23.7426 -23.7426 -6.6000 -6.6000 -6.5704 -6.5704 -5.4948 -5.4948 -5.4488 -5.4488 -5.4414 -5.4414 -5.4268 -5.4268 0.8262 0.8262 1.9264 1.9264 4.7284 4.7284 4.8925 4.8925 5.0438 5.0438 5.2946 5.2946 5.4411 5.4411 5.5757 5.5757 5.6552 5.6552 5.7895 5.7895 5.8814 5.8814 6.0206 6.0206 6.1034 6.1034 6.1576 6.1576 6.2770 6.2770 6.6350 6.6350 6.8295 6.8295 6.9776 6.9776 7.2336 7.2336 7.3280 7.3280 7.3816 7.3816 7.5172 7.5172 7.5616 7.5616 7.7251 7.7251 7.7593 7.7593 7.9023 7.9023 8.0870 8.0870 8.2176 8.2176 8.3043 8.3043 8.4163 8.4163 8.5913 8.5913 8.7205 8.7205 8.8337 8.8337 9.1127 9.1127 9.3197 9.3197 9.9778 9.9778 10.2180 10.2180 10.4563 10.4563 11.4367 11.4367 11.7712 11.7712 11.9988 11.9988 12.4333 12.4333 13.7137 13.7137 13.7794 13.7794 14.6248 14.6248 14.8196 14.8196 15.7597 15.7597 15.9782 15.9782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5595 0.5595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4536 ( 6671 PWs) bands (ev): -23.7473 -23.7473 -23.7425 -23.7425 -6.5988 -6.5988 -6.5735 -6.5735 -5.4916 -5.4916 -5.4508 -5.4508 -5.4486 -5.4486 -5.4272 -5.4272 1.1194 1.1194 2.1796 2.1796 4.1124 4.1124 4.4886 4.4886 4.8981 4.8981 5.3866 5.3866 5.5315 5.5315 5.6147 5.6147 5.6801 5.6801 5.7938 5.7938 5.8506 5.8506 5.9545 5.9545 6.0861 6.0861 6.1487 6.1487 6.2335 6.2335 6.5392 6.5392 6.7955 6.7955 6.9864 6.9864 7.0696 7.0696 7.1860 7.1860 7.3896 7.3896 7.4861 7.4861 7.5572 7.5572 7.7514 7.7514 7.7671 7.7671 7.9589 7.9589 8.0592 8.0592 8.1366 8.1366 8.2585 8.2585 8.3244 8.3244 8.5571 8.5571 8.6158 8.6158 8.8218 8.8218 9.0624 9.0624 9.7133 9.7133 10.3208 10.3208 10.5457 10.5457 10.6947 10.6947 11.3365 11.3365 11.5307 11.5307 12.6679 12.6679 12.9865 12.9865 13.0889 13.0889 14.1640 14.1640 14.9189 14.9189 15.1396 15.1396 15.8095 15.8096 16.1142 16.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6692 PWs) bands (ev): -23.7450 -23.7450 -23.7450 -23.7450 -6.5861 -6.5861 -6.5861 -6.5861 -5.4672 -5.4672 -5.4672 -5.4672 -5.4417 -5.4417 -5.4417 -5.4417 1.2028 1.2028 1.2028 1.2028 5.1259 5.1259 5.1259 5.1259 5.4878 5.4878 5.4878 5.4878 5.6552 5.6552 5.6552 5.6552 5.7880 5.7880 5.7880 5.7880 5.9538 5.9538 5.9538 5.9538 6.1273 6.1273 6.1273 6.1273 6.5728 6.5728 6.5728 6.5728 6.7067 6.7067 6.7067 6.7067 6.9668 6.9668 6.9668 6.9668 7.2904 7.2904 7.2904 7.2904 7.7044 7.7044 7.7044 7.7044 7.7916 7.7916 7.7916 7.7916 8.1543 8.1543 8.1543 8.1543 8.2089 8.2089 8.2089 8.2089 8.6754 8.6754 8.6754 8.6754 8.8875 8.8875 8.8875 8.8875 9.8226 9.8226 9.8226 9.8226 10.2533 10.2533 10.2533 10.2533 10.8436 10.8436 10.8436 10.8436 12.9629 12.9629 12.9629 12.9629 13.8436 13.8436 13.8436 13.8436 14.7851 14.7851 14.7851 14.7851 15.5881 15.5881 15.5881 15.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2268 ( 6668 PWs) bands (ev): -23.7449 -23.7449 -23.7449 -23.7449 -6.5866 -6.5866 -6.5866 -6.5866 -5.4665 -5.4665 -5.4665 -5.4665 -5.4442 -5.4442 -5.4442 -5.4442 1.3387 1.3387 1.3387 1.3387 4.8847 4.8847 4.8847 4.8847 5.4328 5.4328 5.4328 5.4328 5.5822 5.5822 5.5822 5.5822 5.8016 5.8016 5.8016 5.8016 5.9791 5.9791 5.9791 5.9791 6.1258 6.1258 6.1258 6.1258 6.3736 6.3736 6.3736 6.3736 6.7569 6.7569 6.7569 6.7569 7.0519 7.0519 7.0519 7.0519 7.3559 7.3559 7.3559 7.3559 7.6975 7.6975 7.6975 7.6975 7.7781 7.7781 7.7781 7.7781 8.0933 8.0933 8.0933 8.0933 8.2755 8.2755 8.2755 8.2755 8.6492 8.6492 8.6492 8.6492 8.8751 8.8751 8.8751 8.8751 9.4293 9.4293 9.4293 9.4293 10.3543 10.3543 10.3543 10.3543 12.0146 12.0146 12.0146 12.0146 12.5821 12.5821 12.5821 12.5821 13.6145 13.6145 13.6145 13.6145 14.4722 14.4722 14.4722 14.4722 15.9572 15.9572 15.9572 15.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4536 ( 6674 PWs) bands (ev): -23.7448 -23.7448 -23.7448 -23.7448 -6.5874 -6.5874 -6.5874 -6.5874 -5.4650 -5.4650 -5.4650 -5.4650 -5.4486 -5.4486 -5.4486 -5.4486 1.6122 1.6122 1.6122 1.6122 4.3270 4.3270 4.3270 4.3270 5.3758 5.3758 5.3758 5.3758 5.5375 5.5375 5.5375 5.5375 5.7990 5.7990 5.7990 5.7990 5.9788 5.9788 5.9788 5.9788 6.1367 6.1367 6.1367 6.1367 6.4270 6.4270 6.4270 6.4270 6.7757 6.7757 6.7757 6.7757 7.0555 7.0555 7.0555 7.0555 7.3787 7.3787 7.3787 7.3787 7.6560 7.6560 7.6560 7.6560 7.7865 7.7865 7.7865 7.7865 8.0139 8.0139 8.0139 8.0139 8.2514 8.2514 8.2514 8.2514 8.4388 8.4388 8.4388 8.4388 8.7878 8.7878 8.7878 8.7878 10.0238 10.0238 10.0238 10.0238 10.5880 10.5880 10.5880 10.5880 11.8565 11.8565 11.8565 11.8565 12.0851 12.0851 12.0851 12.0851 14.2328 14.2328 14.2328 14.2328 15.1278 15.1278 15.1278 15.1278 16.1715 16.1715 16.1715 16.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6661 PWs) bands (ev): -23.7467 -23.7467 -23.7432 -23.7432 -6.5980 -6.5980 -6.5752 -6.5752 -5.4972 -5.4972 -5.4599 -5.4599 -5.4397 -5.4397 -5.4190 -5.4190 0.8530 0.8530 1.6604 1.6604 5.0504 5.0504 5.1332 5.1332 5.2676 5.2676 5.3554 5.3554 5.4624 5.4624 5.6723 5.6723 5.7882 5.7882 5.8284 5.8284 5.9549 5.9549 6.0559 6.0559 6.0976 6.0976 6.1279 6.1279 6.4996 6.4996 6.5253 6.5253 6.8149 6.8149 6.9494 6.9494 7.0638 7.0638 7.2081 7.2081 7.3855 7.3855 7.4737 7.4737 7.5329 7.5329 7.5616 7.5616 7.7250 7.7250 7.8516 7.8516 7.9865 7.9865 8.0687 8.0687 8.3564 8.3564 8.3711 8.3711 8.5030 8.5030 8.7549 8.7549 8.8975 8.8975 9.0443 9.0443 9.3972 9.3972 9.6674 9.6674 9.9267 9.9267 10.6102 10.6102 11.0050 11.0050 11.0810 11.0810 12.8012 12.8012 13.0202 13.0202 13.8905 13.8905 14.0170 14.0170 14.3469 14.3469 14.8639 14.8639 15.1844 15.1844 15.4872 15.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2268 ( 6674 PWs) bands (ev): -23.7466 -23.7466 -23.7432 -23.7432 -6.5976 -6.5976 -6.5766 -6.5766 -5.4956 -5.4956 -5.4616 -5.4616 -5.4407 -5.4407 -5.4216 -5.4216 0.9949 0.9949 1.7874 1.7874 4.8401 4.8401 4.9818 4.9818 5.0770 5.0770 5.3861 5.3861 5.4806 5.4806 5.6585 5.6585 5.6911 5.6911 5.8042 5.8042 5.9003 5.9003 6.0631 6.0631 6.1136 6.1136 6.1837 6.1837 6.3068 6.3068 6.5833 6.5833 6.7380 6.7380 6.9508 6.9508 7.0021 7.0021 7.2659 7.2659 7.3544 7.3544 7.4448 7.4448 7.5471 7.5471 7.6504 7.6504 7.7220 7.7220 7.8519 7.8519 8.0128 8.0128 8.1262 8.1262 8.2911 8.2911 8.3395 8.3395 8.5420 8.5420 8.6701 8.6701 8.8392 8.8392 8.9601 8.9601 9.1172 9.1172 9.4246 9.4246 10.5208 10.5208 10.7478 10.7478 11.5322 11.5322 12.1012 12.1012 12.4189 12.4189 12.9484 12.9484 13.1094 13.1094 13.9841 13.9841 14.7248 14.7248 15.0603 15.0603 15.4350 15.4350 15.6115 15.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4536 ( 6688 PWs) bands (ev): -23.7465 -23.7465 -23.7432 -23.7432 -6.5969 -6.5969 -6.5788 -6.5788 -5.4929 -5.4929 -5.4648 -5.4648 -5.4424 -5.4424 -5.4251 -5.4251 1.2778 1.2778 2.0452 2.0452 4.2247 4.2247 4.5746 4.5746 4.8754 4.8754 5.4399 5.4399 5.5896 5.5896 5.6061 5.6061 5.6868 5.6868 5.7818 5.7818 5.9374 5.9374 6.0069 6.0069 6.1372 6.1372 6.2084 6.2084 6.2715 6.2715 6.4919 6.4919 6.7412 6.7412 6.8202 6.8202 7.0256 7.0256 7.1899 7.1899 7.3584 7.3584 7.4552 7.4552 7.5404 7.5404 7.7134 7.7134 7.7871 7.7871 7.9268 7.9268 7.9711 7.9711 8.0983 8.0983 8.2621 8.2621 8.3460 8.3460 8.4794 8.4794 8.4958 8.4958 8.7342 8.7342 9.0513 9.0513 9.2448 9.2448 9.8213 9.8213 10.2622 10.2622 10.9134 10.9134 11.8345 11.8345 11.9936 11.9936 12.4640 12.4640 13.3694 13.3694 13.6411 13.6411 14.2686 14.2686 14.5041 14.5041 15.1904 15.1904 15.8897 15.8898 16.0512 16.0513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6664 PWs) bands (ev): -23.7449 -23.7449 -23.7449 -23.7449 -6.5893 -6.5893 -6.5878 -6.5878 -5.4878 -5.4878 -5.4855 -5.4855 -5.4270 -5.4270 -5.4235 -5.4235 1.2681 1.2681 1.2702 1.2702 5.2328 5.2328 5.2330 5.2330 5.4003 5.4003 5.4801 5.4801 5.5639 5.5639 5.5791 5.5791 5.8355 5.8355 5.9382 5.9382 5.9965 5.9965 6.0018 6.0018 6.1324 6.1324 6.1775 6.1775 6.4627 6.4627 6.5170 6.5170 6.7731 6.7731 6.8186 6.8186 6.9405 6.9405 6.9849 6.9849 7.2194 7.2194 7.2755 7.2755 7.5052 7.5052 7.5969 7.5969 7.6390 7.6390 7.7963 7.7963 7.8587 7.8587 7.9957 7.9957 8.2465 8.2465 8.4000 8.4000 8.5099 8.5099 8.5483 8.5483 8.7269 8.7269 8.7477 8.7477 9.6627 9.6627 9.7799 9.7799 10.3187 10.3187 10.3665 10.3665 11.2513 11.2513 11.3589 11.3589 13.0851 13.0851 13.1370 13.1370 13.8471 13.8471 13.8642 13.8642 14.8058 14.8058 14.8670 14.8670 15.6967 15.6967 15.7256 15.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2268 ( 6686 PWs) bands (ev): -23.7449 -23.7449 -23.7448 -23.7448 -6.5897 -6.5897 -6.5882 -6.5882 -5.4874 -5.4874 -5.4850 -5.4850 -5.4291 -5.4291 -5.4256 -5.4256 1.4004 1.4004 1.4033 1.4033 4.9846 4.9846 5.0289 5.0289 5.3781 5.3781 5.3984 5.3984 5.5119 5.5119 5.5838 5.5838 5.7630 5.7630 5.8647 5.8647 5.9705 5.9705 6.0015 6.0015 6.1653 6.1653 6.2037 6.2037 6.3798 6.3798 6.4200 6.4200 6.6517 6.6517 6.7802 6.7802 7.0000 7.0000 7.1270 7.1270 7.2878 7.2878 7.3360 7.3360 7.4955 7.4955 7.6225 7.6225 7.7287 7.7287 7.7551 7.7551 8.0007 8.0007 8.0138 8.0138 8.1827 8.1827 8.3554 8.3554 8.5230 8.5230 8.5280 8.5280 8.7834 8.7834 8.8158 8.8158 9.1257 9.1257 9.1323 9.1323 10.8301 10.8301 10.9431 10.9431 11.9778 11.9778 12.0054 12.0054 12.4924 12.4924 12.6003 12.6003 14.1210 14.1210 14.1417 14.1417 14.5932 14.5932 14.6172 14.6172 15.6363 15.6363 15.6619 15.6619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4536 ( 6674 PWs) bands (ev): -23.7448 -23.7448 -23.7448 -23.7448 -6.5903 -6.5903 -6.5888 -6.5888 -5.4867 -5.4867 -5.4842 -5.4842 -5.4325 -5.4325 -5.4288 -5.4288 1.6654 1.6654 1.6705 1.6705 4.4354 4.4354 4.4650 4.4650 5.2679 5.2679 5.3126 5.3126 5.5339 5.5339 5.6097 5.6097 5.7552 5.7552 5.7726 5.7726 5.9665 5.9665 6.0450 6.0450 6.1462 6.1462 6.2049 6.2049 6.3794 6.3794 6.4033 6.4033 6.7570 6.7570 6.7662 6.7662 6.9988 6.9988 7.1777 7.1777 7.2983 7.2983 7.3598 7.3598 7.5360 7.5360 7.6136 7.6136 7.7963 7.7963 7.7988 7.7988 7.9289 7.9289 8.0920 8.0920 8.1292 8.1292 8.3405 8.3405 8.3859 8.3859 8.5586 8.5586 8.6709 8.6709 8.8102 8.8102 9.2124 9.2124 9.2837 9.2837 10.7322 10.7322 10.7995 10.7995 11.7618 11.7618 11.8909 11.8909 13.1417 13.1417 13.1760 13.1760 14.4984 14.4984 14.5615 14.5615 14.9150 14.9150 14.9312 14.9312 15.7672 15.7672 15.7840 15.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7162 0.7162 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 k =-0.5000-0.5000 0.0000 ( 6668 PWs) bands (ev): -23.7448 -23.7448 -23.7448 -23.7448 -6.5911 -6.5911 -6.5911 -6.5911 -5.4989 -5.4989 -5.4989 -5.4989 -5.4158 -5.4158 -5.4158 -5.4158 1.3386 1.3386 1.3386 1.3386 5.3245 5.3245 5.3245 5.3245 5.3948 5.3948 5.3948 5.3948 5.5189 5.5189 5.5189 5.5189 5.9763 5.9763 5.9763 5.9763 6.0368 6.0368 6.0368 6.0368 6.2038 6.2038 6.2038 6.2038 6.5138 6.5138 6.5138 6.5138 6.7410 6.7410 6.7410 6.7410 7.0656 7.0656 7.0656 7.0656 7.2115 7.2115 7.2115 7.2115 7.2205 7.2205 7.2205 7.2205 7.6570 7.6570 7.6570 7.6570 7.8421 7.8421 7.8421 7.8421 8.2900 8.2900 8.2900 8.2900 8.4047 8.4047 8.4047 8.4047 8.5832 8.5832 8.5832 8.5832 9.8043 9.8043 9.8043 9.8043 10.8103 10.8103 10.8103 10.8103 11.1367 11.1367 11.1367 11.1367 13.3420 13.3420 13.3420 13.3420 13.7513 13.7513 13.7513 13.7513 14.7671 14.7671 14.7671 14.7671 16.3014 16.3014 16.3014 16.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2268 ( 6688 PWs) bands (ev): -23.7448 -23.7448 -23.7448 -23.7448 -6.5913 -6.5913 -6.5913 -6.5913 -5.4982 -5.4982 -5.4982 -5.4982 -5.4180 -5.4180 -5.4180 -5.4180 1.4678 1.4678 1.4678 1.4678 5.1389 5.1389 5.1389 5.1389 5.3621 5.3621 5.3621 5.3621 5.4809 5.4809 5.4809 5.4809 5.8312 5.8312 5.8312 5.8312 6.0152 6.0152 6.0152 6.0152 6.2074 6.2074 6.2074 6.2074 6.4524 6.4524 6.4524 6.4524 6.7041 6.7041 6.7041 6.7041 7.0530 7.0530 7.0530 7.0530 7.1862 7.1862 7.1862 7.1862 7.4781 7.4781 7.4781 7.4781 7.7159 7.7159 7.7159 7.7159 7.9437 7.9437 7.9437 7.9437 8.1915 8.1915 8.1915 8.1915 8.4292 8.4292 8.4292 8.4292 8.5217 8.5217 8.5217 8.5217 9.2645 9.2645 9.2645 9.2645 11.1409 11.1409 11.1409 11.1409 12.0934 12.0934 12.0934 12.0934 12.5050 12.5050 12.5050 12.5050 14.6392 14.6392 14.6392 14.6392 14.6997 14.6997 14.6997 14.6997 15.6591 15.6592 15.6592 15.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4536 ( 6684 PWs) bands (ev): -23.7447 -23.7447 -23.7447 -23.7447 -6.5917 -6.5917 -6.5917 -6.5917 -5.4972 -5.4972 -5.4972 -5.4972 -5.4214 -5.4214 -5.4214 -5.4214 1.7260 1.7260 1.7260 1.7260 4.5993 4.5993 4.5993 4.5993 5.1929 5.1929 5.1929 5.1929 5.6013 5.6013 5.6013 5.6013 5.7193 5.7193 5.7193 5.7193 5.9964 5.9964 5.9964 5.9964 6.1937 6.1937 6.1937 6.1937 6.4208 6.4208 6.4208 6.4208 6.8388 6.8388 6.8388 6.8388 7.0513 7.0513 7.0513 7.0513 7.1911 7.1911 7.1911 7.1911 7.5908 7.5908 7.5908 7.5908 7.7974 7.7974 7.7974 7.7974 7.9629 7.9629 7.9629 7.9629 8.1295 8.1295 8.1295 8.1295 8.4386 8.4386 8.4386 8.4386 8.7996 8.7996 8.7996 8.7996 9.0200 9.0200 9.0200 9.0200 10.1837 10.1837 10.1837 10.1837 13.0046 13.0046 13.0046 13.0046 13.8083 13.8083 13.8083 13.8083 14.3088 14.3088 14.3088 14.3088 15.0532 15.0532 15.0532 15.0532 15.1399 15.1399 15.1399 15.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.7744 ev ! total energy = -674.92724368 Ry Harris-Foulkes estimate = -674.92724369 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.78877426 Ry hartree contribution = 97.38638256 Ry xc contribution = -240.85859414 Ry ewald contribution = -496.66595664 Ry smearing contrib. (-TS) = -0.00030121 Ry convergence has been achieved in 11 iterations Writing output data file SrGeAu3.save init_run : 3.44s CPU 3.64s WALL ( 1 calls) electrons : 107.47s CPU 110.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.79s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 91.85s CPU 92.85s WALL ( 12 calls) sum_band : 13.16s CPU 14.37s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.38s CPU 3.72s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 450 calls) cegterg : 88.36s CPU 89.25s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.11s WALL ( 216 calls) addusdens : 1.64s CPU 2.77s WALL ( 12 calls) Called by *egterg: h_psi : 51.93s CPU 52.45s WALL ( 1088 calls) s_psi : 5.26s CPU 5.24s WALL ( 1088 calls) g_psi : 0.12s CPU 0.11s WALL ( 854 calls) cdiaghg : 23.30s CPU 23.65s WALL ( 1052 calls) cegterg:over : 3.81s CPU 3.77s WALL ( 854 calls) cegterg:upda : 2.97s CPU 3.02s WALL ( 854 calls) cegterg:last : 1.16s CPU 1.21s WALL ( 230 calls) cdiaghg:chol : 1.41s CPU 1.46s WALL ( 1052 calls) cdiaghg:inve : 1.04s CPU 1.11s WALL ( 1052 calls) cdiaghg:para : 1.94s CPU 1.97s WALL ( 2104 calls) Called by h_psi: h_psi:vloc : 41.12s CPU 41.61s WALL ( 1088 calls) h_psi:vnl : 10.64s CPU 10.66s WALL ( 1088 calls) add_vuspsi : 5.78s CPU 5.82s WALL ( 1088 calls) General routines calbec : 6.45s CPU 6.44s WALL ( 1304 calls) fft : 0.20s CPU 0.24s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 44.44s CPU 44.98s WALL ( 337900 calls) interpolate : 0.08s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 14.96s CPU 15.15s WALL ( 338362 calls) PWSCF : 1m55.39s CPU 2m 2.07s WALL This run was terminated on: 20: 8:24 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=