Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:51:25 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 Sn.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 189 91 26 5501 1827 282 Max 190 92 27 5504 1844 285 Sum 6833 3297 949 198067 66119 10197 bravais-lattice index = 14 lattice parameter (alat) = 14.2262 a.u. unit-cell volume = 1343.1198 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 14.226235 celldm(2)= 1.000000 celldm(3)= 0.466493 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 0.466493 ) 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 2.143656 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sn 14.00 118.71000 Sn( 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3572761), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7145522), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0718282), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3572761), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7145522), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0718282), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3572761), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7145522), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0718282), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 198067 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 66119 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 472, 140) NL pseudopotentials 1.22 Mb ( 236, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5504) G-vector shells 0.02 Mb ( 2536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 472, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.45 Mb ( 340, 2, 140) 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 115.98712, renormalised to 116.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 71.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 4.0 total cpu time spent up to now is 21.8 secs total energy = -1057.67170608 Ry Harris-Foulkes estimate = -1058.59316432 Ry estimated scf accuracy < 1.21741098 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.4 total cpu time spent up to now is 34.7 secs total energy = -1057.89071219 Ry Harris-Foulkes estimate = -1059.02331616 Ry estimated scf accuracy < 2.46276107 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.8 total cpu time spent up to now is 43.5 secs total energy = -1058.27358489 Ry Harris-Foulkes estimate = -1058.28988049 Ry estimated scf accuracy < 0.03030360 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 6.5 total cpu time spent up to now is 56.8 secs total energy = -1058.31246551 Ry Harris-Foulkes estimate = -1058.32501041 Ry estimated scf accuracy < 0.03283912 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 64.0 secs total energy = -1058.31629361 Ry Harris-Foulkes estimate = -1058.31741185 Ry estimated scf accuracy < 0.00278857 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 8.1 total cpu time spent up to now is 79.4 secs total energy = -1058.31718093 Ry Harris-Foulkes estimate = -1058.31728745 Ry estimated scf accuracy < 0.00019776 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 4.9 total cpu time spent up to now is 88.9 secs total energy = -1058.31723847 Ry Harris-Foulkes estimate = -1058.31724925 Ry estimated scf accuracy < 0.00003390 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 4.4 total cpu time spent up to now is 97.4 secs total energy = -1058.31723965 Ry Harris-Foulkes estimate = -1058.31724604 Ry estimated scf accuracy < 0.00001327 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.5 total cpu time spent up to now is 106.0 secs total energy = -1058.31724293 Ry Harris-Foulkes estimate = -1058.31724332 Ry estimated scf accuracy < 0.00000097 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-10, avg # of iterations = 4.8 total cpu time spent up to now is 115.7 secs total energy = -1058.31724322 Ry Harris-Foulkes estimate = -1058.31724330 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.2 total cpu time spent up to now is 122.0 secs total energy = -1058.31724321 Ry Harris-Foulkes estimate = -1058.31724325 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-11, avg # of iterations = 4.8 total cpu time spent up to now is 133.0 secs total energy = -1058.31724324 Ry Harris-Foulkes estimate = -1058.31724325 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 4.7 total cpu time spent up to now is 140.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8235 PWs) bands (ev): -36.2607 -36.2607 -36.2568 -36.2568 -36.2555 -36.2555 -36.2553 -36.2553 -15.2261 -15.2261 -15.2229 -15.2229 -15.2223 -15.2223 -15.2037 -15.2037 -14.7359 -14.7359 -14.7356 -14.7356 -14.7341 -14.7341 -14.7211 -14.7211 -14.7044 -14.7044 -14.6928 -14.6928 -14.6786 -14.6786 -14.6729 -14.6729 -8.3465 -8.3465 -8.3450 -8.3450 -8.3218 -8.3218 -8.3198 -8.3198 -7.3245 -7.3245 -7.3226 -7.3226 -7.2901 -7.2901 -7.2873 -7.2873 -7.2846 -7.2846 -7.2831 -7.2831 3.8775 3.8775 5.0956 5.0956 6.7398 6.7398 6.9538 6.9538 6.9775 6.9775 7.1209 7.1209 7.1573 7.1573 7.3087 7.3087 7.4402 7.4402 7.4715 7.4715 7.7836 7.7836 7.9824 7.9824 8.0965 8.0965 8.3597 8.3597 8.6334 8.6334 8.7143 8.7143 8.9571 8.9571 9.0322 9.0322 9.1042 9.1042 9.1300 9.1300 9.2093 9.2093 9.2449 9.2449 9.3084 9.3084 9.6910 9.6910 10.0210 10.0210 10.4435 10.4435 11.3559 11.3559 11.3787 11.3787 12.0769 12.0769 13.9496 13.9496 14.5340 14.5340 14.5538 14.5538 14.5743 14.5743 14.5895 14.5895 14.7047 14.7047 14.7763 14.7763 14.9187 14.9187 15.2552 15.2552 15.2663 15.2663 15.4748 15.4748 15.9210 15.9210 15.9411 15.9411 16.2339 16.2340 16.2563 16.2565 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3573 ( 8263 PWs) bands (ev): -36.2584 -36.2584 -36.2549 -36.2549 -36.2535 -36.2535 -36.2534 -36.2534 -15.2309 -15.2309 -15.2297 -15.2297 -15.2285 -15.2285 -15.2121 -15.2121 -14.7409 -14.7409 -14.7402 -14.7402 -14.7339 -14.7339 -14.7291 -14.7291 -14.7225 -14.7225 -14.7052 -14.7052 -14.6906 -14.6906 -14.6760 -14.6760 -8.3408 -8.3408 -8.3400 -8.3400 -8.3227 -8.3227 -8.3208 -8.3208 -7.3129 -7.3129 -7.3116 -7.3116 -7.2926 -7.2926 -7.2910 -7.2910 -7.2876 -7.2876 -7.2860 -7.2860 4.2003 4.2003 5.3345 5.3345 6.8604 6.8604 6.9130 6.9130 7.0332 7.0332 7.1643 7.1643 7.3698 7.3698 7.4613 7.4613 7.4777 7.4777 7.6068 7.6068 7.8585 7.8585 8.1095 8.1095 8.2520 8.2520 8.3659 8.3659 8.6764 8.6764 8.7134 8.7134 8.9101 8.9101 9.0550 9.0550 9.0926 9.0926 9.1789 9.1789 9.2358 9.2358 9.3548 9.3548 9.3660 9.3660 9.6726 9.6726 10.0205 10.0205 10.4909 10.4909 11.3993 11.3993 11.4823 11.4823 12.5437 12.5437 13.7194 13.7194 14.1796 14.1796 14.2249 14.2249 14.4185 14.4185 14.6326 14.6326 14.7337 14.7337 14.7862 14.7862 14.8771 14.8771 14.8965 14.8965 15.1323 15.1323 15.2799 15.2799 15.3111 15.3111 15.3820 15.3820 15.6953 15.6953 16.1072 16.1081 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 0.1088 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7146 ( 8247 PWs) bands (ev): -36.2538 -36.2538 -36.2511 -36.2511 -36.2495 -36.2495 -36.2495 -36.2495 -15.2462 -15.2462 -15.2430 -15.2430 -15.2417 -15.2417 -15.2319 -15.2319 -14.7634 -14.7634 -14.7619 -14.7619 -14.7616 -14.7616 -14.7563 -14.7563 -14.7190 -14.7190 -14.7149 -14.7149 -14.6989 -14.6989 -14.6764 -14.6764 -8.3316 -8.3316 -8.3303 -8.3303 -8.3251 -8.3251 -8.3223 -8.3223 -7.3065 -7.3065 -7.3037 -7.3037 -7.2883 -7.2883 -7.2873 -7.2873 -7.2868 -7.2868 -7.2842 -7.2842 5.0198 5.0198 5.9538 5.9538 6.8435 6.8435 7.0256 7.0256 7.0662 7.0662 7.2469 7.2469 7.2576 7.2576 7.5227 7.5227 7.6299 7.6299 7.7454 7.7454 8.0366 8.0366 8.4577 8.4577 8.5590 8.5590 8.6202 8.6202 8.7742 8.7742 8.8125 8.8125 9.0303 9.0303 9.1240 9.1240 9.3422 9.3422 9.4963 9.4963 9.5222 9.5222 9.5752 9.5752 9.7192 9.7192 9.8201 9.8201 10.1162 10.1162 10.7111 10.7111 11.3353 11.3353 11.7311 11.7311 11.8826 11.8826 12.2736 12.2736 13.5362 13.5362 13.7460 13.7460 13.7633 13.7633 14.0113 14.0113 14.1199 14.1199 14.5757 14.5757 14.9461 14.9461 15.0411 15.0411 15.0438 15.0438 15.4312 15.4312 15.5608 15.5608 15.5727 15.5727 15.6670 15.6670 15.9324 15.9324 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 0.0169 0.0169 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0718 ( 8256 PWs) bands (ev): -36.2515 -36.2515 -36.2492 -36.2492 -36.2475 -36.2475 -36.2475 -36.2475 -15.2555 -15.2555 -15.2504 -15.2504 -15.2497 -15.2497 -15.2433 -15.2433 -14.7772 -14.7772 -14.7758 -14.7758 -14.7756 -14.7756 -14.7715 -14.7715 -14.7157 -14.7157 -14.7140 -14.7140 -14.6985 -14.6985 -14.6754 -14.6754 -8.3279 -8.3279 -8.3265 -8.3265 -8.3259 -8.3259 -8.3231 -8.3231 -7.3138 -7.3138 -7.3099 -7.3099 -7.2863 -7.2863 -7.2831 -7.2831 -7.2753 -7.2753 -7.2743 -7.2743 5.5989 5.5989 6.4036 6.4036 6.8239 6.8239 6.9431 6.9431 7.1618 7.1618 7.2279 7.2279 7.2722 7.2722 7.4690 7.4690 7.6031 7.6031 7.8885 7.8885 8.0551 8.0551 8.4285 8.4285 8.5432 8.5432 8.6119 8.6119 8.7955 8.7955 8.9071 8.9071 9.0860 9.0860 9.2022 9.2022 9.5203 9.5203 9.6114 9.6114 9.6643 9.6643 9.8971 9.8971 10.2884 10.2884 10.3035 10.3035 10.5383 10.5383 10.5634 10.5634 11.3167 11.3167 11.3427 11.3427 12.0680 12.0680 12.2360 12.2360 12.8021 12.8021 12.8408 12.8408 12.8998 12.8998 13.0236 13.0236 14.3806 14.3806 14.6423 14.6423 14.8333 14.8333 15.0171 15.0171 15.0637 15.0637 15.5262 15.5262 15.6082 15.6082 15.6978 15.6978 15.6982 15.6983 15.9186 15.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8292 PWs) bands (ev): -36.2598 -36.2598 -36.2580 -36.2580 -36.2553 -36.2553 -36.2551 -36.2551 -15.2265 -15.2265 -15.2249 -15.2249 -15.2161 -15.2161 -15.2075 -15.2075 -14.7386 -14.7386 -14.7369 -14.7369 -14.7265 -14.7265 -14.7212 -14.7212 -14.7032 -14.7032 -14.6967 -14.6967 -14.6779 -14.6779 -14.6753 -14.6753 -8.3461 -8.3461 -8.3454 -8.3454 -8.3214 -8.3214 -8.3204 -8.3204 -7.3241 -7.3241 -7.3231 -7.3231 -7.2894 -7.2894 -7.2879 -7.2879 -7.2844 -7.2844 -7.2837 -7.2837 4.1643 4.1643 4.7999 4.7999 6.5343 6.5343 6.6188 6.6188 7.1727 7.1727 7.2067 7.2067 7.2559 7.2559 7.2660 7.2660 7.4422 7.4422 7.4843 7.4843 7.6180 7.6180 7.9367 7.9367 8.1778 8.1778 8.4017 8.4017 8.5979 8.5979 8.7551 8.7551 8.8167 8.8167 8.8677 8.8677 9.0881 9.0881 9.1887 9.1887 9.2653 9.2653 9.3341 9.3341 9.6679 9.6679 9.7233 9.7233 10.1337 10.1337 10.3682 10.3682 10.9285 10.9285 12.3091 12.3091 12.9310 12.9310 13.1084 13.1084 14.1137 14.1137 14.2475 14.2475 14.7081 14.7081 14.7923 14.7923 14.8228 14.8228 15.0007 15.0007 15.0383 15.0383 15.1534 15.1534 15.2402 15.2402 15.4931 15.4931 15.7634 15.7634 15.7799 15.7799 15.9046 15.9046 15.9647 15.9647 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3573 ( 8275 PWs) bands (ev): -36.2576 -36.2576 -36.2560 -36.2560 -36.2533 -36.2533 -36.2532 -36.2532 -15.2324 -15.2324 -15.2305 -15.2305 -15.2228 -15.2228 -15.2154 -15.2154 -14.7417 -14.7417 -14.7408 -14.7408 -14.7322 -14.7322 -14.7272 -14.7272 -14.7200 -14.7200 -14.7095 -14.7095 -14.6875 -14.6875 -14.6798 -14.6798 -8.3406 -8.3406 -8.3401 -8.3401 -8.3223 -8.3223 -8.3213 -8.3213 -7.3126 -7.3126 -7.3119 -7.3119 -7.2922 -7.2922 -7.2913 -7.2913 -7.2874 -7.2874 -7.2865 -7.2865 4.4662 4.4662 5.0532 5.0532 6.6703 6.6703 6.7248 6.7248 7.1446 7.1446 7.2545 7.2545 7.3865 7.3865 7.4705 7.4705 7.4955 7.4955 7.5781 7.5781 7.7243 7.7243 7.9974 7.9974 8.3180 8.3180 8.5015 8.5015 8.6415 8.6415 8.7493 8.7493 8.8015 8.8015 8.9739 8.9739 9.1541 9.1541 9.1719 9.1719 9.2629 9.2629 9.3179 9.3179 9.6384 9.6384 9.7843 9.7843 10.0743 10.0743 10.3866 10.3866 11.1920 11.1920 12.3397 12.3397 13.1025 13.1025 13.2677 13.2677 13.6136 13.6136 13.7108 13.7108 14.5428 14.5428 14.6003 14.6003 14.7051 14.7051 14.8331 14.8331 15.0612 15.0612 15.1173 15.1173 15.1786 15.1786 15.2977 15.2977 15.4781 15.4781 15.6120 15.6120 15.7060 15.7060 15.9248 15.9248 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 0.9966 0.9966 0.1864 0.1864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7146 ( 8262 PWs) bands (ev): -36.2532 -36.2532 -36.2519 -36.2519 -36.2494 -36.2494 -36.2493 -36.2493 -15.2466 -15.2466 -15.2443 -15.2443 -15.2382 -15.2382 -15.2337 -15.2337 -14.7641 -14.7641 -14.7629 -14.7629 -14.7592 -14.7592 -14.7562 -14.7562 -14.7191 -14.7191 -14.7172 -14.7172 -14.6926 -14.6926 -14.6814 -14.6814 -8.3313 -8.3313 -8.3306 -8.3306 -8.3244 -8.3244 -8.3230 -8.3230 -7.3058 -7.3058 -7.3044 -7.3044 -7.2881 -7.2881 -7.2876 -7.2876 -7.2861 -7.2861 -7.2848 -7.2848 5.2279 5.2279 5.6969 5.6969 6.8187 6.8187 6.8868 6.8868 7.1080 7.1080 7.2310 7.2310 7.3460 7.3460 7.4867 7.4867 7.6343 7.6343 7.7300 7.7300 8.1535 8.1535 8.2367 8.2367 8.5175 8.5175 8.5686 8.5686 8.7703 8.7703 8.9747 8.9747 9.0689 9.0689 9.2011 9.2011 9.2886 9.2886 9.4939 9.4939 9.5310 9.5310 9.6590 9.6590 9.7581 9.7581 10.0045 10.0045 10.0834 10.0834 10.3869 10.3869 11.4934 11.4934 11.8883 11.8883 12.0455 12.0455 12.4785 12.4785 13.4426 13.4426 13.5350 13.5350 13.6903 13.6903 13.8806 13.8806 14.2343 14.2343 14.4007 14.4007 14.9875 14.9875 15.1759 15.1759 15.2576 15.2576 15.3362 15.3362 15.4705 15.4705 15.5425 15.5425 15.5643 15.5643 15.7813 15.7813 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 0.5092 0.5092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0718 ( 8228 PWs) bands (ev): -36.2510 -36.2510 -36.2499 -36.2499 -36.2475 -36.2475 -36.2474 -36.2474 -15.2547 -15.2547 -15.2527 -15.2527 -15.2470 -15.2470 -15.2443 -15.2443 -14.7775 -14.7775 -14.7765 -14.7765 -14.7737 -14.7737 -14.7717 -14.7717 -14.7165 -14.7165 -14.7155 -14.7155 -14.6917 -14.6917 -14.6805 -14.6805 -8.3274 -8.3274 -8.3264 -8.3264 -8.3256 -8.3256 -8.3238 -8.3238 -7.3128 -7.3128 -7.3108 -7.3108 -7.2855 -7.2855 -7.2838 -7.2838 -7.2750 -7.2750 -7.2745 -7.2745 5.7625 5.7625 6.1533 6.1533 6.8428 6.8428 6.9810 6.9810 7.0543 7.0543 7.2060 7.2060 7.3097 7.3097 7.4715 7.4715 7.5901 7.5901 7.7531 7.7531 8.1959 8.1959 8.4134 8.4134 8.4788 8.4788 8.5423 8.5423 8.8169 8.8169 8.8714 8.8714 9.1106 9.1106 9.4191 9.4191 9.6914 9.6914 9.7590 9.7590 9.8454 9.8454 9.9720 9.9720 10.1185 10.1185 10.3144 10.3144 10.5211 10.5211 10.7677 10.7677 10.9146 10.9146 11.0180 11.0180 12.3048 12.3048 12.3938 12.3938 12.4662 12.4662 12.6729 12.6729 13.0684 13.0684 13.2738 13.2738 14.3937 14.3937 14.7511 14.7511 14.9854 14.9854 15.0400 15.0400 15.1598 15.1598 15.2415 15.2415 15.3795 15.3795 15.4427 15.4427 15.6247 15.6247 15.7073 15.7073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8279 PWs) bands (ev): -36.2593 -36.2593 -36.2583 -36.2583 -36.2554 -36.2554 -36.2552 -36.2552 -15.2254 -15.2254 -15.2235 -15.2235 -15.2155 -15.2155 -15.2105 -15.2105 -14.7366 -14.7366 -14.7332 -14.7332 -14.7278 -14.7278 -14.7232 -14.7232 -14.7024 -14.7024 -14.6990 -14.6990 -14.6776 -14.6776 -14.6763 -14.6763 -8.3459 -8.3459 -8.3456 -8.3456 -8.3211 -8.3211 -8.3206 -8.3206 -7.3238 -7.3238 -7.3234 -7.3234 -7.2890 -7.2890 -7.2882 -7.2882 -7.2842 -7.2842 -7.2839 -7.2839 4.4046 4.4046 4.7770 4.7770 6.2410 6.2410 6.4006 6.4006 7.1331 7.1331 7.1886 7.1886 7.2475 7.2475 7.2974 7.2974 7.3968 7.3968 7.4572 7.4572 7.4916 7.4916 7.6772 7.6772 8.4160 8.4160 8.4435 8.4435 8.6706 8.6706 8.7597 8.7597 8.8441 8.8441 8.8994 8.8994 8.9638 8.9638 9.0419 9.0419 9.4135 9.4135 9.4635 9.4635 9.5931 9.5931 9.6422 9.6422 10.6840 10.6840 10.8186 10.8186 11.7682 11.7682 11.8489 11.8489 12.7293 12.7293 12.9600 12.9600 13.8464 13.8464 14.3134 14.3134 14.6085 14.6085 14.7362 14.7362 14.7491 14.7491 14.8095 14.8095 15.1912 15.1912 15.3037 15.3037 15.5016 15.5016 15.5205 15.5205 15.7992 15.7992 15.8837 15.8838 15.8962 15.8962 16.0007 16.0008 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3573 ( 8271 PWs) bands (ev): -36.2571 -36.2571 -36.2563 -36.2563 -36.2534 -36.2534 -36.2533 -36.2533 -15.2315 -15.2315 -15.2297 -15.2297 -15.2220 -15.2220 -15.2178 -15.2178 -14.7399 -14.7399 -14.7389 -14.7389 -14.7321 -14.7321 -14.7293 -14.7293 -14.7182 -14.7182 -14.7126 -14.7126 -14.6860 -14.6860 -14.6820 -14.6820 -8.3405 -8.3405 -8.3403 -8.3403 -8.3221 -8.3221 -8.3215 -8.3215 -7.3124 -7.3124 -7.3120 -7.3120 -7.2920 -7.2920 -7.2914 -7.2914 -7.2872 -7.2872 -7.2868 -7.2868 4.6833 4.6833 5.0200 5.0200 6.4281 6.4281 6.5426 6.5426 7.1879 7.1879 7.2437 7.2437 7.3938 7.3938 7.4186 7.4186 7.5118 7.5118 7.5494 7.5494 7.5923 7.5923 7.7598 7.7598 8.4820 8.4820 8.5609 8.5609 8.6950 8.6950 8.7491 8.7491 8.8238 8.8238 8.9378 8.9378 9.0226 9.0226 9.0835 9.0835 9.3496 9.3496 9.4743 9.4743 9.5679 9.5679 9.6291 9.6291 10.6890 10.6890 10.8262 10.8262 11.8355 11.8355 11.9965 11.9965 12.7698 12.7698 12.9147 12.9147 13.6461 13.6461 13.8456 13.8456 14.3943 14.3943 14.5163 14.5163 14.6021 14.6021 14.8396 14.8396 14.9588 14.9588 15.2134 15.2134 15.3015 15.3015 15.5393 15.5393 15.6120 15.6120 15.7879 15.7879 15.8020 15.8020 15.8285 15.8285 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 0.9638 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7146 ( 8267 PWs) bands (ev): -36.2528 -36.2528 -36.2521 -36.2521 -36.2495 -36.2495 -36.2494 -36.2494 -15.2459 -15.2459 -15.2443 -15.2443 -15.2374 -15.2374 -15.2350 -15.2350 -14.7631 -14.7631 -14.7624 -14.7624 -14.7590 -14.7590 -14.7570 -14.7570 -14.7190 -14.7190 -14.7179 -14.7179 -14.6901 -14.6901 -14.6844 -14.6844 -8.3312 -8.3312 -8.3308 -8.3308 -8.3240 -8.3240 -8.3233 -8.3233 -7.3055 -7.3055 -7.3047 -7.3047 -7.2881 -7.2881 -7.2879 -7.2879 -7.2856 -7.2856 -7.2850 -7.2850 5.3840 5.3840 5.6394 5.6394 6.7025 6.7025 6.7424 6.7424 7.1692 7.1692 7.2560 7.2560 7.3918 7.3918 7.4762 7.4762 7.6243 7.6243 7.7009 7.7009 8.0807 8.0807 8.1563 8.1563 8.5286 8.5286 8.6629 8.6629 8.7497 8.7497 8.8710 8.8710 9.0170 9.0170 9.1398 9.1398 9.3252 9.3252 9.4627 9.4627 9.5154 9.5154 9.6111 9.6111 9.6372 9.6372 9.7040 9.7040 10.8324 10.8324 11.0430 11.0430 11.6444 11.6444 11.9222 11.9222 12.1022 12.1022 12.4745 12.4745 13.0596 13.0596 13.2265 13.2265 13.4142 13.4142 13.5704 13.5704 14.4980 14.4980 14.5652 14.5652 14.9677 14.9677 15.1568 15.1568 15.3184 15.3184 15.3450 15.3450 15.3949 15.3949 15.5426 15.5426 15.6006 15.6006 15.6639 15.6639 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 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 k = 0.3333 0.3333-1.0718 ( 8238 PWs) bands (ev): -36.2506 -36.2506 -36.2501 -36.2501 -36.2475 -36.2475 -36.2474 -36.2474 -15.2540 -15.2540 -15.2529 -15.2529 -15.2465 -15.2465 -15.2450 -15.2450 -14.7767 -14.7767 -14.7757 -14.7757 -14.7741 -14.7741 -14.7725 -14.7725 -14.7166 -14.7166 -14.7157 -14.7157 -14.6892 -14.6892 -14.6835 -14.6835 -8.3273 -8.3273 -8.3269 -8.3269 -8.3249 -8.3249 -8.3241 -8.3241 -7.3123 -7.3123 -7.3113 -7.3113 -7.2851 -7.2851 -7.2842 -7.2842 -7.2749 -7.2749 -7.2746 -7.2746 5.8747 5.8747 6.0799 6.0799 6.7913 6.7913 6.8515 6.8515 7.1243 7.1243 7.2053 7.2053 7.3556 7.3556 7.4481 7.4481 7.6458 7.6458 7.6883 7.6883 8.2015 8.2015 8.2575 8.2575 8.5065 8.5065 8.6034 8.6034 8.8012 8.8012 8.8456 8.8456 9.1233 9.1233 9.2703 9.2703 9.5118 9.5118 9.6281 9.6281 10.0478 10.0478 10.1037 10.1037 10.2501 10.2501 10.3123 10.3123 10.5347 10.5347 11.0629 11.0629 11.2564 11.2564 11.7075 11.7075 11.8980 11.8980 12.1131 12.1131 12.2569 12.2569 12.6754 12.6754 13.1988 13.1988 13.2557 13.2557 13.6648 13.6648 13.7764 13.7764 14.9982 14.9982 15.1528 15.1528 15.2011 15.2011 15.2562 15.2562 15.3939 15.3939 15.6450 15.6450 16.0000 16.0000 16.1570 16.1572 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 0.8712 0.8712 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 13.6908 ev ! total energy = -1058.31724324 Ry Harris-Foulkes estimate = -1058.31724324 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -184.10565364 Ry hartree contribution = 177.21139710 Ry xc contribution = -293.56084844 Ry ewald contribution = -757.86164400 Ry smearing contrib. (-TS) = -0.00049427 Ry convergence has been achieved in 13 iterations Writing output data file Sc2SnAu2.save init_run : 3.22s CPU 3.45s WALL ( 1 calls) electrons : 128.33s CPU 133.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.44s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 110.66s CPU 111.65s WALL ( 14 calls) sum_band : 14.09s CPU 16.09s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.16s CPU 0.17s WALL ( 14 calls) newd : 3.39s CPU 5.48s WALL ( 14 calls) mix_rho : 0.12s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 348 calls) cegterg : 105.61s CPU 106.50s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.03s WALL ( 168 calls) addusdens : 2.35s CPU 4.28s WALL ( 14 calls) Called by *egterg: h_psi : 50.35s CPU 50.89s WALL ( 965 calls) s_psi : 7.35s CPU 7.32s WALL ( 965 calls) g_psi : 0.15s CPU 0.13s WALL ( 785 calls) cdiaghg : 35.24s CPU 35.56s WALL ( 941 calls) cegterg:over : 5.00s CPU 5.07s WALL ( 785 calls) cegterg:upda : 4.67s CPU 4.71s WALL ( 785 calls) cegterg:last : 1.74s CPU 1.76s WALL ( 180 calls) cdiaghg:chol : 2.30s CPU 2.30s WALL ( 941 calls) cdiaghg:inve : 1.69s CPU 1.73s WALL ( 941 calls) cdiaghg:para : 3.20s CPU 3.15s WALL ( 1882 calls) Called by h_psi: h_psi:vloc : 37.16s CPU 37.68s WALL ( 965 calls) h_psi:vnl : 13.02s CPU 13.01s WALL ( 965 calls) add_vuspsi : 6.96s CPU 6.96s WALL ( 965 calls) General routines calbec : 8.11s CPU 8.09s WALL ( 1133 calls) fft : 0.40s CPU 0.42s WALL ( 428 calls) ffts : 0.04s CPU 0.03s WALL ( 112 calls) fftw : 39.45s CPU 39.73s WALL ( 321400 calls) interpolate : 0.14s CPU 0.13s WALL ( 112 calls) Parallel routines fft_scatter : 15.05s CPU 14.77s WALL ( 321940 calls) PWSCF : 2m16.48s CPU 2m23.48s WALL This run was terminated on: 19:53:49 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=