Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:45 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 191 92 26 5507 1824 275 Max 192 93 28 5509 1844 276 Sum 6893 3313 949 198271 66037 9931 bravais-lattice index = 14 lattice parameter (alat) = 14.2994 a.u. unit-cell volume = 1343.9429 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 51.0000 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)= 14.299368 celldm(2)= 1.000000 celldm(3)= 0.459653 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 0.459653 ) 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 2.175553 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Au 11.00 196.96660 Au( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3107933), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.6215866), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.9323799), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.3107933), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.6215866), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.9323799), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.3107933), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.6215866), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.9323799), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.1269841 Dense grid: 198271 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 66037 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 470, 136) NL pseudopotentials 1.22 Mb ( 235, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5508) G-vector shells 0.02 Mb ( 2520) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.90 Mb ( 470, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.41 Mb ( 340, 2, 136) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 113.98345, renormalised to 114.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 71.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 3.8 total cpu time spent up to now is 21.5 secs total energy = -1012.14175354 Ry Harris-Foulkes estimate = -1013.11199814 Ry estimated scf accuracy < 1.27436384 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.2 total cpu time spent up to now is 33.5 secs total energy = -1012.38234001 Ry Harris-Foulkes estimate = -1013.57909802 Ry estimated scf accuracy < 2.60696077 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.0 total cpu time spent up to now is 42.2 secs total energy = -1012.77684714 Ry Harris-Foulkes estimate = -1012.79428757 Ry estimated scf accuracy < 0.03484729 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.06E-05, avg # of iterations = 8.2 total cpu time spent up to now is 55.3 secs total energy = -1012.82288348 Ry Harris-Foulkes estimate = -1012.83470304 Ry estimated scf accuracy < 0.03180105 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 4.0 total cpu time spent up to now is 62.3 secs total energy = -1012.82566556 Ry Harris-Foulkes estimate = -1012.82717506 Ry estimated scf accuracy < 0.00376640 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.30E-06, avg # of iterations = 9.8 total cpu time spent up to now is 79.0 secs total energy = -1012.82688946 Ry Harris-Foulkes estimate = -1012.82705287 Ry estimated scf accuracy < 0.00028853 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 5.8 total cpu time spent up to now is 89.5 secs total energy = -1012.82699120 Ry Harris-Foulkes estimate = -1012.82701969 Ry estimated scf accuracy < 0.00009293 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 95.6 secs total energy = -1012.82698703 Ry Harris-Foulkes estimate = -1012.82699994 Ry estimated scf accuracy < 0.00002860 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 4.7 total cpu time spent up to now is 104.4 secs total energy = -1012.82699678 Ry Harris-Foulkes estimate = -1012.82699787 Ry estimated scf accuracy < 0.00000256 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 4.6 total cpu time spent up to now is 113.0 secs total energy = -1012.82699753 Ry Harris-Foulkes estimate = -1012.82699755 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-11, avg # of iterations = 5.8 total cpu time spent up to now is 126.9 secs total energy = -1012.82699760 Ry Harris-Foulkes estimate = -1012.82699761 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 2.8 total cpu time spent up to now is 133.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8275 PWs) bands (ev): -36.6473 -36.6473 -36.6436 -36.6436 -36.6425 -36.6425 -36.6423 -36.6423 -15.6080 -15.6080 -15.6026 -15.6026 -15.6023 -15.6023 -15.5847 -15.5847 -15.1177 -15.1177 -15.1080 -15.1080 -15.1079 -15.1079 -15.0940 -15.0940 -15.0839 -15.0839 -15.0828 -15.0828 -15.0711 -15.0711 -15.0662 -15.0662 -1.5721 -1.5721 -1.5668 -1.5668 -1.5444 -1.5444 -1.5354 -1.5354 -0.7419 -0.7419 -0.7352 -0.7352 -0.7124 -0.7124 -0.6990 -0.6990 -0.6556 -0.6556 -0.6530 -0.6530 4.4541 4.4541 6.2439 6.2439 6.6060 6.6060 6.7045 6.7045 6.7530 6.7530 6.7734 6.7734 6.7951 6.7951 6.9609 6.9609 7.0247 7.0247 7.0846 7.0846 7.6759 7.6759 7.7207 7.7207 7.8902 7.8902 8.0485 8.0485 8.3676 8.3676 8.4042 8.4042 8.7421 8.7421 8.8206 8.8206 8.8306 8.8306 8.8736 8.8736 9.0099 9.0099 9.0214 9.0214 9.1260 9.1260 9.3636 9.3636 9.8711 9.8711 10.6262 10.6262 11.3470 11.3470 11.4474 11.4474 11.8685 11.8685 13.6644 13.6644 14.1834 14.1834 14.1957 14.1957 14.2319 14.2319 14.2705 14.2705 14.4244 14.4244 14.6335 14.6335 14.7221 14.7221 15.0165 15.0165 15.0284 15.0284 15.4601 15.4601 15.5754 15.5754 15.6245 15.6246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3108 ( 8279 PWs) bands (ev): -36.6454 -36.6454 -36.6420 -36.6420 -36.6408 -36.6408 -36.6406 -36.6406 -15.6121 -15.6121 -15.6085 -15.6085 -15.6074 -15.6074 -15.5916 -15.5916 -15.1185 -15.1185 -15.1095 -15.1095 -15.1091 -15.1091 -15.1059 -15.1059 -15.0965 -15.0965 -15.0931 -15.0931 -15.0830 -15.0830 -15.0668 -15.0668 -1.5620 -1.5620 -1.5572 -1.5572 -1.5454 -1.5454 -1.5369 -1.5369 -0.7285 -0.7285 -0.7217 -0.7217 -0.7100 -0.7100 -0.6974 -0.6974 -0.6695 -0.6695 -0.6682 -0.6682 4.7216 4.7216 6.3777 6.3777 6.5803 6.5803 6.7702 6.7702 6.7910 6.7910 6.8306 6.8306 6.9597 6.9597 7.0990 7.0990 7.1071 7.1071 7.1995 7.1995 7.7694 7.7694 7.7781 7.7781 7.9635 7.9635 8.0613 8.0613 8.3566 8.3566 8.4130 8.4130 8.6547 8.6547 8.7862 8.7862 8.8085 8.8085 8.9094 8.9094 8.9712 8.9712 9.0665 9.0665 9.2974 9.2974 9.3520 9.3520 9.8870 9.8870 10.6554 10.6554 11.4147 11.4147 11.5429 11.5429 12.2223 12.2223 13.8891 13.8891 13.9664 13.9664 14.1592 14.1592 14.3483 14.3483 14.4235 14.4235 14.4758 14.4758 14.5823 14.5823 14.6622 14.6622 14.6788 14.6788 15.0539 15.0539 15.0924 15.0924 15.2200 15.2200 15.4511 15.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6216 ( 8275 PWs) bands (ev): -36.6411 -36.6411 -36.6384 -36.6384 -36.6370 -36.6370 -36.6369 -36.6369 -15.6240 -15.6240 -15.6232 -15.6232 -15.6201 -15.6201 -15.6095 -15.6095 -15.1377 -15.1377 -15.1342 -15.1342 -15.1342 -15.1342 -15.1296 -15.1296 -15.1012 -15.1012 -15.0964 -15.0964 -15.0893 -15.0893 -15.0645 -15.0645 -1.5493 -1.5493 -1.5461 -1.5461 -1.5423 -1.5423 -1.5401 -1.5401 -0.7139 -0.7139 -0.7014 -0.7014 -0.6957 -0.6957 -0.6907 -0.6907 -0.6890 -0.6890 -0.6839 -0.6839 5.4201 5.4201 6.5154 6.5154 6.6557 6.6557 6.7699 6.7699 6.8824 6.8824 6.9691 6.9691 7.0480 7.0480 7.2507 7.2507 7.3177 7.3177 7.3903 7.3903 7.9179 7.9179 8.0756 8.0756 8.2083 8.2083 8.3383 8.3383 8.5274 8.5274 8.5587 8.5587 8.6681 8.6681 8.7951 8.7951 8.8960 8.8960 8.9641 8.9641 9.0171 9.0171 9.2880 9.2880 9.4161 9.4161 9.5347 9.5347 9.9705 9.9705 10.7839 10.7839 11.7522 11.7522 11.8941 11.8941 12.5243 12.5243 13.0832 13.0832 13.3526 13.3526 13.7282 13.7282 13.8819 13.8819 14.0221 14.0221 14.2238 14.2238 14.2864 14.2864 14.7677 14.7677 14.8098 14.8098 14.9404 14.9404 15.2183 15.2184 15.2186 15.2186 15.3264 15.3264 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 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9324 ( 8267 PWs) bands (ev): -36.6376 -36.6376 -36.6355 -36.6355 -36.6339 -36.6339 -36.6339 -36.6339 -15.6380 -15.6380 -15.6344 -15.6344 -15.6321 -15.6321 -15.6264 -15.6264 -15.1582 -15.1582 -15.1573 -15.1573 -15.1554 -15.1554 -15.1520 -15.1520 -15.0993 -15.0993 -15.0913 -15.0913 -15.0858 -15.0858 -15.0617 -15.0617 -1.5533 -1.5533 -1.5427 -1.5427 -1.5408 -1.5408 -1.5355 -1.5355 -0.7363 -0.7363 -0.7235 -0.7235 -0.6967 -0.6967 -0.6859 -0.6859 -0.6535 -0.6535 -0.6466 -0.6466 6.0875 6.0875 6.4797 6.4797 6.6228 6.6228 6.8692 6.8692 6.8821 6.8821 6.9387 6.9387 7.1503 7.1503 7.2877 7.2877 7.5996 7.5996 7.7478 7.7478 7.9140 7.9140 8.0821 8.0821 8.3117 8.3117 8.3931 8.3931 8.5827 8.5827 8.6221 8.6221 8.7793 8.7793 9.0904 9.0904 9.2244 9.2244 9.3057 9.3057 9.3988 9.3988 9.7813 9.7813 10.0334 10.0334 10.1597 10.1597 10.2290 10.2290 10.5339 10.5339 11.2130 11.2130 12.1107 12.1107 12.3088 12.3088 12.3095 12.3095 12.7832 12.7832 12.8494 12.8494 13.0440 13.0440 13.1873 13.1873 14.0944 14.0944 14.4100 14.4100 14.8267 14.8267 14.8489 14.8489 15.2039 15.2039 15.3364 15.3364 15.3564 15.3564 15.4032 15.4032 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 0.9994 0.9994 0.0418 0.0418 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 8302 PWs) bands (ev): -36.6465 -36.6465 -36.6448 -36.6448 -36.6422 -36.6422 -36.6421 -36.6421 -15.6077 -15.6077 -15.6054 -15.6054 -15.5963 -15.5963 -15.5883 -15.5883 -15.1169 -15.1169 -15.1124 -15.1124 -15.1002 -15.1002 -15.0929 -15.0929 -15.0854 -15.0854 -15.0836 -15.0836 -15.0715 -15.0715 -15.0692 -15.0692 -1.5708 -1.5708 -1.5681 -1.5681 -1.5422 -1.5422 -1.5377 -1.5377 -0.7402 -0.7402 -0.7368 -0.7368 -0.7091 -0.7091 -0.7024 -0.7024 -0.6554 -0.6554 -0.6541 -0.6541 4.7977 4.7977 5.7137 5.7137 6.3873 6.3873 6.4466 6.4466 6.8213 6.8213 6.8846 6.8846 6.9140 6.9140 6.9664 6.9664 7.0687 7.0687 7.1086 7.1086 7.5152 7.5152 7.8138 7.8138 8.0027 8.0027 8.0666 8.0666 8.4389 8.4389 8.4773 8.4773 8.5495 8.5495 8.6634 8.6634 8.8615 8.8615 8.9614 8.9614 9.0224 9.0224 9.0280 9.0280 9.3388 9.3388 9.4889 9.4889 10.0049 10.0049 10.1588 10.1588 10.9601 10.9601 12.4688 12.4688 12.8238 12.8238 13.0074 13.0074 13.8485 13.8485 14.0521 14.0521 14.3096 14.3096 14.4157 14.4157 14.5031 14.5031 14.8589 14.8589 14.8987 14.8987 14.9669 14.9669 15.0082 15.0082 15.3099 15.3099 15.4620 15.4620 15.5712 15.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3108 ( 8284 PWs) bands (ev): -36.6447 -36.6447 -36.6431 -36.6431 -36.6406 -36.6406 -36.6405 -36.6405 -15.6124 -15.6124 -15.6103 -15.6103 -15.6020 -15.6020 -15.5948 -15.5948 -15.1177 -15.1177 -15.1132 -15.1132 -15.1057 -15.1057 -15.1013 -15.1013 -15.0983 -15.0983 -15.0947 -15.0947 -15.0802 -15.0802 -15.0715 -15.0715 -1.5607 -1.5607 -1.5583 -1.5583 -1.5434 -1.5434 -1.5391 -1.5391 -0.7267 -0.7267 -0.7233 -0.7233 -0.7068 -0.7068 -0.7004 -0.7004 -0.6696 -0.6696 -0.6688 -0.6688 5.0478 5.0478 5.9051 5.9051 6.4566 6.4566 6.5168 6.5168 6.8432 6.8432 6.9413 6.9413 7.0079 7.0079 7.0884 7.0884 7.1352 7.1352 7.1903 7.1903 7.5987 7.5987 7.8754 7.8754 8.0206 8.0206 8.1686 8.1686 8.3823 8.3823 8.4551 8.4551 8.5169 8.5169 8.7031 8.7031 8.8868 8.8868 8.9595 8.9595 8.9919 8.9919 9.1628 9.1628 9.3246 9.3246 9.5620 9.5620 9.9614 9.9614 10.1796 10.1796 11.1914 11.1914 12.4764 12.4764 12.9665 12.9665 13.1344 13.1344 13.7268 13.7268 13.9043 13.9043 14.3315 14.3315 14.3885 14.3885 14.4536 14.4536 14.6634 14.6634 14.8493 14.8493 14.8881 14.8881 15.0210 15.0210 15.1369 15.1369 15.2463 15.2463 15.3421 15.3421 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 0.6812 0.6812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6216 ( 8274 PWs) bands (ev): -36.6405 -36.6405 -36.6392 -36.6392 -36.6368 -36.6368 -36.6368 -36.6368 -15.6253 -15.6253 -15.6232 -15.6232 -15.6165 -15.6165 -15.6116 -15.6116 -15.1376 -15.1376 -15.1352 -15.1352 -15.1325 -15.1325 -15.1298 -15.1298 -15.1017 -15.1017 -15.0989 -15.0989 -15.0817 -15.0817 -15.0699 -15.0699 -1.5473 -1.5473 -1.5447 -1.5447 -1.5436 -1.5436 -1.5419 -1.5419 -0.7105 -0.7105 -0.7041 -0.7041 -0.6945 -0.6945 -0.6914 -0.6914 -0.6885 -0.6885 -0.6854 -0.6854 5.6820 5.6820 6.3033 6.3033 6.5876 6.5876 6.6863 6.6863 6.8105 6.8105 6.9168 6.9168 7.0735 7.0735 7.1977 7.1977 7.3194 7.3194 7.4120 7.4120 7.9385 7.9385 7.9908 7.9908 8.2390 8.2390 8.2573 8.2573 8.4792 8.4792 8.6488 8.6488 8.7285 8.7285 8.7920 8.7920 8.9424 8.9424 9.0030 9.0030 9.0471 9.0471 9.2871 9.2871 9.5846 9.5846 9.7563 9.7563 10.0541 10.0541 10.2215 10.2215 11.8434 11.8434 12.3549 12.3549 12.6670 12.6670 12.9468 12.9468 13.3484 13.3484 13.5635 13.5635 13.7503 13.7503 13.8837 13.8837 14.1428 14.1428 14.2833 14.2833 14.9146 14.9146 14.9622 14.9622 15.0705 15.0705 15.1807 15.1807 15.2783 15.2783 15.4304 15.4305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.9324 ( 8252 PWs) bands (ev): -36.6371 -36.6371 -36.6361 -36.6361 -36.6338 -36.6338 -36.6338 -36.6338 -15.6376 -15.6376 -15.6357 -15.6357 -15.6300 -15.6300 -15.6273 -15.6273 -15.1584 -15.1584 -15.1573 -15.1573 -15.1544 -15.1544 -15.1526 -15.1526 -15.0987 -15.0987 -15.0949 -15.0949 -15.0782 -15.0782 -15.0668 -15.0668 -1.5505 -1.5505 -1.5451 -1.5451 -1.5393 -1.5393 -1.5367 -1.5367 -0.7328 -0.7328 -0.7263 -0.7263 -0.6941 -0.6941 -0.6885 -0.6885 -0.6516 -0.6516 -0.6483 -0.6483 6.2343 6.2343 6.4553 6.4553 6.6902 6.6902 6.7934 6.7934 6.8454 6.8454 6.9195 6.9195 7.0693 7.0693 7.2036 7.2036 7.5072 7.5072 7.5942 7.5942 7.9973 7.9973 8.1193 8.1193 8.2546 8.2546 8.3471 8.3471 8.5394 8.5394 8.6048 8.6048 8.9854 8.9854 9.1722 9.1722 9.3601 9.3601 9.4559 9.4559 9.5020 9.5020 9.6774 9.6774 9.9181 9.9181 10.1307 10.1307 10.5668 10.5668 10.7323 10.7323 10.9097 10.9097 11.5897 11.5897 12.4261 12.4261 12.4786 12.4786 12.6350 12.6350 12.8520 12.8520 13.0871 13.0871 13.1554 13.1554 14.1369 14.1369 14.4403 14.4403 14.9586 14.9586 14.9767 14.9767 15.0745 15.0745 15.1678 15.1678 15.3529 15.3529 15.4282 15.4282 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 0.9857 0.9857 0.3132 0.3132 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 8257 PWs) bands (ev): -36.6460 -36.6460 -36.6451 -36.6451 -36.6424 -36.6424 -36.6422 -36.6422 -15.6063 -15.6063 -15.6045 -15.6045 -15.5955 -15.5955 -15.5910 -15.5910 -15.1141 -15.1141 -15.1098 -15.1098 -15.1010 -15.1010 -15.0947 -15.0947 -15.0861 -15.0861 -15.0851 -15.0851 -15.0713 -15.0713 -15.0698 -15.0698 -1.5701 -1.5701 -1.5687 -1.5687 -1.5407 -1.5407 -1.5386 -1.5386 -0.7393 -0.7393 -0.7375 -0.7375 -0.7070 -0.7070 -0.7037 -0.7037 -0.6550 -0.6550 -0.6544 -0.6544 5.1186 5.1186 5.8611 5.8611 6.0006 6.0006 6.3322 6.3322 6.8048 6.8048 6.8455 6.8455 6.9081 6.9081 6.9696 6.9696 7.0567 7.0567 7.0965 7.0965 7.2239 7.2239 7.5334 7.5334 8.0908 8.0908 8.1039 8.1039 8.4499 8.4499 8.5125 8.5125 8.5523 8.5523 8.6715 8.6715 8.7006 8.7006 8.7670 8.7670 9.1142 9.1142 9.2033 9.2033 9.2863 9.2863 9.3174 9.3174 10.6290 10.6290 10.7823 10.7823 11.8170 11.8170 11.9271 11.9271 12.7500 12.7500 12.8497 12.8497 13.6643 13.6643 14.0786 14.0786 14.2704 14.2704 14.3855 14.3855 14.6101 14.6101 14.7164 14.7164 14.9541 14.9541 15.0542 15.0542 15.2219 15.2219 15.2786 15.2787 15.5113 15.5113 15.6080 15.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3108 ( 8282 PWs) bands (ev): -36.6442 -36.6442 -36.6434 -36.6434 -36.6407 -36.6407 -36.6405 -36.6405 -15.6114 -15.6114 -15.6097 -15.6097 -15.6011 -15.6011 -15.5971 -15.5971 -15.1150 -15.1150 -15.1102 -15.1102 -15.1067 -15.1067 -15.1014 -15.1014 -15.0997 -15.0997 -15.0977 -15.0977 -15.0782 -15.0782 -15.0739 -15.0739 -1.5603 -1.5603 -1.5590 -1.5590 -1.5420 -1.5420 -1.5399 -1.5399 -0.7260 -0.7260 -0.7243 -0.7243 -0.7047 -0.7047 -0.7017 -0.7017 -0.6696 -0.6696 -0.6691 -0.6691 5.3471 5.3471 6.0228 6.0228 6.1379 6.1379 6.4020 6.4020 6.8667 6.8667 6.9186 6.9186 7.0320 7.0320 7.0940 7.0940 7.1348 7.1348 7.1692 7.1692 7.2817 7.2817 7.5962 7.5962 8.1191 8.1191 8.2089 8.2089 8.4162 8.4162 8.4823 8.4823 8.5509 8.5509 8.6781 8.6781 8.7476 8.7476 8.7856 8.7856 9.0633 9.0633 9.2051 9.2051 9.2887 9.2887 9.3389 9.3389 10.6533 10.6533 10.7827 10.7827 11.9026 11.9026 12.0112 12.0112 12.8020 12.8020 12.8415 12.8415 13.6905 13.6905 13.9706 13.9706 14.2376 14.2376 14.2973 14.2973 14.4966 14.4966 14.6910 14.6910 14.7267 14.7267 15.0014 15.0014 15.1117 15.1117 15.2876 15.2876 15.3248 15.3248 15.4535 15.4535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6216 ( 8261 PWs) bands (ev): -36.6401 -36.6401 -36.6394 -36.6394 -36.6369 -36.6369 -36.6368 -36.6368 -15.6247 -15.6247 -15.6231 -15.6231 -15.6156 -15.6156 -15.6130 -15.6130 -15.1365 -15.1365 -15.1348 -15.1348 -15.1324 -15.1324 -15.1304 -15.1304 -15.1013 -15.1013 -15.0995 -15.0995 -15.0792 -15.0792 -15.0731 -15.0731 -1.5471 -1.5471 -1.5454 -1.5454 -1.5429 -1.5429 -1.5416 -1.5416 -0.7089 -0.7089 -0.7057 -0.7057 -0.6944 -0.6944 -0.6929 -0.6929 -0.6868 -0.6868 -0.6850 -0.6850 5.9001 5.9001 6.3380 6.3380 6.4085 6.4085 6.5540 6.5540 6.8637 6.8637 6.9410 6.9410 7.1103 7.1103 7.1916 7.1916 7.3490 7.3490 7.4387 7.4387 7.6986 7.6986 7.9065 7.9065 8.2160 8.2160 8.3480 8.3480 8.4739 8.4739 8.5888 8.5888 8.6991 8.6991 8.7539 8.7539 8.9247 8.9247 8.9753 8.9753 9.0843 9.0843 9.2193 9.2193 9.2877 9.2877 9.4543 9.4543 10.8179 10.8179 10.9215 10.9215 12.0816 12.0816 12.1948 12.1948 12.5943 12.5943 12.8219 12.8219 13.1300 13.1300 13.3645 13.3645 13.6092 13.6092 13.7496 13.7496 14.4216 14.4216 14.5633 14.5633 14.8299 14.8299 15.0446 15.0446 15.0824 15.0824 15.1968 15.1968 15.2758 15.2758 15.4072 15.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7471 0.7471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.9324 ( 8226 PWs) bands (ev): -36.6368 -36.6368 -36.6363 -36.6363 -36.6339 -36.6339 -36.6338 -36.6338 -15.6370 -15.6370 -15.6359 -15.6359 -15.6294 -15.6294 -15.6280 -15.6280 -15.1579 -15.1579 -15.1571 -15.1571 -15.1541 -15.1541 -15.1531 -15.1531 -15.0976 -15.0976 -15.0954 -15.0954 -15.0758 -15.0758 -15.0699 -15.0699 -1.5493 -1.5493 -1.5467 -1.5467 -1.5381 -1.5381 -1.5370 -1.5370 -0.7310 -0.7310 -0.7278 -0.7278 -0.6928 -0.6928 -0.6900 -0.6900 -0.6503 -0.6503 -0.6486 -0.6486 6.3287 6.3287 6.4519 6.4519 6.6501 6.6501 6.7167 6.7167 6.8377 6.8377 6.9126 6.9126 7.0946 7.0946 7.1781 7.1781 7.5372 7.5372 7.6483 7.6483 8.0012 8.0012 8.0690 8.0690 8.2125 8.2125 8.3752 8.3752 8.5248 8.5248 8.5768 8.5768 8.9514 8.9514 9.0974 9.0974 9.2565 9.2565 9.3838 9.3838 9.5658 9.5658 9.7019 9.7019 9.7707 9.7707 9.8562 9.8562 11.0372 11.0372 11.2352 11.2352 11.5202 11.5202 11.7321 11.7321 12.0743 12.0743 12.3309 12.3309 12.5251 12.5251 12.6853 12.6853 13.0370 13.0370 13.1286 13.1286 13.7752 13.7752 14.0192 14.0192 14.8114 14.8114 14.9923 14.9923 15.0557 15.0557 15.1592 15.1592 15.2145 15.2145 15.4051 15.4051 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 0.9996 0.9996 0.7655 0.7655 0.0000 0.0000 0.0000 0.0000 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 13.1447 ev ! total energy = -1012.82699760 Ry Harris-Foulkes estimate = -1012.82699760 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.86702394 Ry hartree contribution = 166.27862919 Ry xc contribution = -289.65556161 Ry ewald contribution = -728.58240740 Ry smearing contrib. (-TS) = -0.00063384 Ry convergence has been achieved in 12 iterations Writing output data file Sc2InAu2.save init_run : 3.76s CPU 3.96s WALL ( 1 calls) electrons : 121.20s CPU 126.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.43s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 105.07s CPU 106.36s WALL ( 13 calls) sum_band : 12.83s CPU 14.72s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.16s WALL ( 13 calls) newd : 3.18s CPU 5.02s WALL ( 13 calls) mix_rho : 0.12s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.24s WALL ( 324 calls) cegterg : 100.49s CPU 101.64s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.89s WALL ( 156 calls) addusdens : 2.16s CPU 3.97s WALL ( 13 calls) Called by *egterg: h_psi : 47.96s CPU 48.51s WALL ( 931 calls) s_psi : 6.55s CPU 6.50s WALL ( 931 calls) g_psi : 0.11s CPU 0.13s WALL ( 763 calls) cdiaghg : 35.02s CPU 35.42s WALL ( 907 calls) cegterg:over : 4.83s CPU 4.83s WALL ( 763 calls) cegterg:upda : 4.19s CPU 4.26s WALL ( 763 calls) cegterg:last : 1.65s CPU 1.66s WALL ( 170 calls) cdiaghg:chol : 2.25s CPU 2.29s WALL ( 907 calls) cdiaghg:inve : 1.68s CPU 1.75s WALL ( 907 calls) cdiaghg:para : 3.33s CPU 3.24s WALL ( 1814 calls) Called by h_psi: h_psi:vloc : 35.86s CPU 36.32s WALL ( 931 calls) h_psi:vnl : 11.95s CPU 12.03s WALL ( 931 calls) add_vuspsi : 6.50s CPU 6.53s WALL ( 931 calls) General routines calbec : 7.22s CPU 7.26s WALL ( 1087 calls) fft : 0.50s CPU 0.50s WALL ( 397 calls) ffts : 0.02s CPU 0.03s WALL ( 104 calls) fftw : 37.39s CPU 38.02s WALL ( 299832 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 13.75s CPU 14.11s WALL ( 300333 calls) PWSCF : 2m 9.82s CPU 2m17.20s WALL This run was terminated on: 19:46: 2 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=