Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:44:59 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 46 12 6356 1925 268 Max 103 47 13 6361 1946 273 Sum 7377 3333 885 457829 139515 19381 bravais-lattice index = 14 lattice parameter (alat) = 14.7663 a.u. unit-cell volume = 3104.7496 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 232.00 number of Kohn-Sham states= 278 kinetic-energy cutoff = 48.0000 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)= 14.766319 celldm(2)= 1.000000 celldm(3)= 0.964295 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 0.964295 ) 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 1.037027 ) 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 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 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 ) ( -0.5000000 ) 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 ) ( -0.4821474 ) 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 ) ( -0.5000000 ) 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 ) ( -0.4821474 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4821474 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4821474 ) 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 ) ( -0.5000000 ) 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 ) ( -0.4821474 ) 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 ) ( -0.5000000 ) 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 ) ( -0.4821474 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4821474 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4821474 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3456757), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3456757), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3456757), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 457829 G-vectors FFT dimensions: ( 100, 100, 96) Smooth grid: 139515 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.12 Mb ( 500, 278) NL pseudopotentials 2.59 Mb ( 250, 680) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 6360) G-vector shells 0.02 Mb ( 3085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.48 Mb ( 500, 1112) Each subspace H/S matrix 0.52 Mb ( 185, 185) Each matrix 5.77 Mb ( 680, 2, 278) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 231.96220, renormalised to 232.00000 Starting wfc are 424 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 43.8 secs total energy = -2000.82565604 Ry Harris-Foulkes estimate = -2002.21819289 Ry estimated scf accuracy < 1.87542492 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 4.2 total cpu time spent up to now is 70.3 secs total energy = -2001.16690229 Ry Harris-Foulkes estimate = -2002.64965149 Ry estimated scf accuracy < 3.07221119 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 2.3 total cpu time spent up to now is 88.7 secs total energy = -2001.69224071 Ry Harris-Foulkes estimate = -2001.74640746 Ry estimated scf accuracy < 0.09994151 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-05, avg # of iterations = 5.3 total cpu time spent up to now is 120.7 secs total energy = -2001.75337893 Ry Harris-Foulkes estimate = -2001.76834148 Ry estimated scf accuracy < 0.03922904 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.2 total cpu time spent up to now is 137.5 secs total energy = -2001.75866036 Ry Harris-Foulkes estimate = -2001.75985904 Ry estimated scf accuracy < 0.00247079 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 7.0 total cpu time spent up to now is 168.7 secs total energy = -2001.75937012 Ry Harris-Foulkes estimate = -2001.75965364 Ry estimated scf accuracy < 0.00063225 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 3.5 total cpu time spent up to now is 189.3 secs total energy = -2001.75948541 Ry Harris-Foulkes estimate = -2001.75957599 Ry estimated scf accuracy < 0.00021135 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 3.5 total cpu time spent up to now is 208.5 secs total energy = -2001.75952377 Ry Harris-Foulkes estimate = -2001.75953286 Ry estimated scf accuracy < 0.00001801 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-09, avg # of iterations = 3.5 total cpu time spent up to now is 229.1 secs total energy = -2001.75952843 Ry Harris-Foulkes estimate = -2001.75952930 Ry estimated scf accuracy < 0.00000141 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 252.7 secs total energy = -2001.75952898 Ry Harris-Foulkes estimate = -2001.75952908 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.5 total cpu time spent up to now is 270.7 secs total energy = -2001.75952903 Ry Harris-Foulkes estimate = -2001.75952903 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-12, avg # of iterations = 4.0 total cpu time spent up to now is 298.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17459 PWs) bands (ev): -29.6460 -29.6460 -29.6433 -29.6433 -29.6331 -29.6331 -29.6330 -29.6330 -29.5782 -29.5782 -29.5780 -29.5780 -29.5740 -29.5740 -29.5739 -29.5739 -10.6906 -10.6906 -10.6822 -10.6822 -10.6686 -10.6686 -10.6544 -10.6544 -10.6179 -10.6179 -10.6066 -10.6066 -10.6062 -10.6062 -10.5677 -10.5677 -9.3121 -9.3121 -9.3109 -9.3109 -9.3061 -9.3061 -9.3023 -9.3023 -9.2795 -9.2795 -9.2433 -9.2433 -9.2261 -9.2261 -9.1954 -9.1954 -9.1935 -9.1935 -9.1717 -9.1717 -9.1690 -9.1690 -9.1486 -9.1486 -9.1445 -9.1445 -9.1194 -9.1194 -9.1045 -9.1045 -9.1013 -9.1013 -8.6455 -8.6455 -8.6390 -8.6390 -8.6338 -8.6338 -8.6332 -8.6332 -8.6313 -8.6313 -8.6179 -8.6179 -8.6172 -8.6172 -8.6143 -8.6143 -7.6149 -7.6149 -7.6127 -7.6127 -7.6123 -7.6123 -7.6036 -7.6036 -7.5999 -7.5999 -7.5958 -7.5958 -7.5948 -7.5948 -7.5939 -7.5939 -7.5893 -7.5893 -7.5886 -7.5886 -7.5885 -7.5885 -7.5835 -7.5835 4.0773 4.0773 5.2279 5.2279 5.5969 5.5969 5.9938 5.9938 6.5798 6.5798 6.5928 6.5928 6.7681 6.7681 6.8280 6.8280 6.8701 6.8701 6.8919 6.8919 6.9144 6.9144 6.9628 6.9628 6.9939 6.9939 7.0891 7.0891 7.1490 7.1490 7.1784 7.1784 7.2764 7.2764 7.3173 7.3173 7.3425 7.3425 7.5801 7.5801 7.7186 7.7186 7.8792 7.8792 7.8931 7.8931 7.9364 7.9364 8.0452 8.0452 8.1619 8.1619 8.2084 8.2084 8.2356 8.2356 8.4251 8.4251 8.4564 8.4564 8.4608 8.4608 8.5827 8.5827 8.6821 8.6821 8.7067 8.7067 8.7210 8.7210 8.7568 8.7568 8.7922 8.7922 8.8193 8.8193 8.9285 8.9285 8.9802 8.9802 9.1316 9.1316 9.1669 9.1669 9.2219 9.2219 9.2694 9.2694 9.3009 9.3009 9.3035 9.3035 9.4781 9.4781 9.5484 9.5484 9.6773 9.6773 9.8014 9.8014 9.8460 9.8460 9.9401 9.9401 10.5118 10.5118 11.0352 11.0352 11.0473 11.0473 11.0765 11.0765 11.6849 11.6849 11.6943 11.6943 11.8231 11.8231 12.2661 12.2661 12.3859 12.3859 12.4781 12.4781 12.9617 12.9617 13.6645 13.6645 14.1623 14.1623 14.2062 14.2062 14.2265 14.2265 14.2926 14.2926 14.3409 14.3409 14.4217 14.4217 14.4850 14.4850 14.4989 14.4989 14.5243 14.5243 14.5921 14.5921 14.9168 14.9168 15.0063 15.0063 15.0132 15.0132 15.2734 15.2734 15.3179 15.3179 15.4222 15.4222 15.5684 15.5684 15.6335 15.6335 15.7276 15.7276 15.7888 15.7888 16.0370 16.0370 16.2222 16.2222 16.5103 16.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3457 ( 17424 PWs) bands (ev): -29.6449 -29.6449 -29.6435 -29.6435 -29.6327 -29.6327 -29.6326 -29.6326 -29.5786 -29.5786 -29.5785 -29.5785 -29.5744 -29.5744 -29.5744 -29.5744 -10.6826 -10.6826 -10.6784 -10.6784 -10.6587 -10.6587 -10.6486 -10.6486 -10.6188 -10.6188 -10.6131 -10.6131 -10.6031 -10.6031 -10.5811 -10.5811 -9.2937 -9.2937 -9.2865 -9.2865 -9.2849 -9.2849 -9.2802 -9.2802 -9.2635 -9.2635 -9.2409 -9.2409 -9.2251 -9.2251 -9.1997 -9.1997 -9.1953 -9.1953 -9.1888 -9.1888 -9.1839 -9.1839 -9.1720 -9.1720 -9.1679 -9.1679 -9.1529 -9.1529 -9.1073 -9.1073 -9.1050 -9.1050 -8.6382 -8.6382 -8.6371 -8.6371 -8.6352 -8.6352 -8.6297 -8.6297 -8.6280 -8.6280 -8.6222 -8.6222 -8.6202 -8.6202 -8.6195 -8.6195 -7.6082 -7.6082 -7.6074 -7.6074 -7.6064 -7.6064 -7.6025 -7.6025 -7.6009 -7.6009 -7.5990 -7.5990 -7.5948 -7.5948 -7.5938 -7.5938 -7.5933 -7.5933 -7.5914 -7.5914 -7.5910 -7.5910 -7.5899 -7.5899 4.3748 4.3748 5.1050 5.1050 5.3834 5.3834 5.7580 5.7580 6.6353 6.6353 6.7148 6.7148 6.7681 6.7681 6.8432 6.8432 6.9019 6.9019 6.9188 6.9188 6.9266 6.9266 7.0276 7.0276 7.0704 7.0704 7.0717 7.0717 7.1599 7.1599 7.1820 7.1820 7.2722 7.2722 7.3289 7.3289 7.3447 7.3447 7.4111 7.4111 7.7766 7.7766 7.8694 7.8694 7.9741 7.9741 8.0564 8.0564 8.0771 8.0771 8.1353 8.1353 8.2652 8.2652 8.3495 8.3495 8.3748 8.3748 8.4090 8.4090 8.4440 8.4440 8.5759 8.5759 8.6561 8.6561 8.7043 8.7043 8.7593 8.7593 8.7638 8.7638 8.7866 8.7866 8.7988 8.7988 8.8455 8.8455 9.0306 9.0306 9.0471 9.0471 9.0720 9.0720 9.1037 9.1037 9.1136 9.1136 9.2259 9.2259 9.2397 9.2397 9.3603 9.3603 9.4897 9.4897 9.5764 9.5764 9.6451 9.6451 9.9854 9.9854 10.1371 10.1371 10.7536 10.7536 11.0336 11.0336 11.0903 11.0903 11.2842 11.2842 11.3835 11.3835 11.7877 11.7877 12.1723 12.1723 12.8999 12.8999 13.0908 13.0908 13.1401 13.1401 13.4506 13.4506 13.4650 13.4650 13.4969 13.4969 13.5349 13.5349 13.9362 13.9362 14.1084 14.1084 14.1732 14.1732 14.3237 14.3237 14.3960 14.3960 14.5187 14.5187 14.6594 14.6594 14.7751 14.7751 14.7925 14.7925 14.8215 14.8215 14.9267 14.9267 14.9326 14.9326 14.9677 14.9677 15.3469 15.3469 15.3913 15.3913 15.5887 15.5887 15.8020 15.8020 15.8133 15.8133 15.8961 15.8961 15.9762 15.9762 16.0838 16.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6805 0.6805 0.0540 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17450 PWs) bands (ev): -29.6452 -29.6452 -29.6439 -29.6439 -29.6331 -29.6331 -29.6330 -29.6330 -29.5783 -29.5783 -29.5782 -29.5782 -29.5739 -29.5739 -29.5739 -29.5739 -10.6894 -10.6894 -10.6855 -10.6855 -10.6633 -10.6633 -10.6566 -10.6566 -10.6156 -10.6156 -10.6114 -10.6114 -10.5949 -10.5949 -10.5767 -10.5767 -9.3136 -9.3136 -9.3093 -9.3093 -9.3032 -9.3032 -9.3017 -9.3017 -9.2720 -9.2720 -9.2533 -9.2533 -9.2164 -9.2164 -9.2072 -9.2072 -9.1820 -9.1820 -9.1685 -9.1685 -9.1559 -9.1559 -9.1492 -9.1492 -9.1458 -9.1458 -9.1258 -9.1258 -9.1155 -9.1155 -9.1118 -9.1118 -8.6439 -8.6439 -8.6407 -8.6407 -8.6291 -8.6291 -8.6288 -8.6288 -8.6277 -8.6277 -8.6211 -8.6211 -8.6210 -8.6210 -8.6189 -8.6189 -7.6142 -7.6142 -7.6130 -7.6130 -7.6104 -7.6104 -7.6059 -7.6059 -7.5982 -7.5982 -7.5960 -7.5960 -7.5938 -7.5938 -7.5932 -7.5932 -7.5912 -7.5912 -7.5901 -7.5901 -7.5873 -7.5873 -7.5848 -7.5848 4.3589 4.3589 4.9632 4.9632 5.6479 5.6479 5.8336 5.8336 6.4699 6.4699 6.5872 6.5872 6.6313 6.6313 6.8200 6.8200 6.8843 6.8843 6.9359 6.9359 6.9668 6.9668 7.0261 7.0261 7.0636 7.0636 7.0840 7.0840 7.1060 7.1060 7.1767 7.1767 7.2492 7.2492 7.2627 7.2627 7.3678 7.3678 7.4307 7.4307 7.4882 7.4882 7.8252 7.8252 7.9612 7.9612 7.9925 7.9925 8.1238 8.1238 8.1980 8.1980 8.2162 8.2162 8.2974 8.2974 8.3343 8.3343 8.4476 8.4476 8.4962 8.4962 8.5493 8.5493 8.5654 8.5654 8.6296 8.6296 8.7272 8.7272 8.7894 8.7894 8.8241 8.8241 8.8754 8.8754 8.9219 8.9219 9.0473 9.0473 9.1960 9.1960 9.2262 9.2262 9.2989 9.2989 9.3296 9.3296 9.3857 9.3857 9.4844 9.4844 9.5388 9.5388 9.6015 9.6015 9.7187 9.7187 9.8310 9.8310 10.0136 10.0136 10.0434 10.0434 10.4203 10.4203 10.5684 10.5684 10.7474 10.7474 11.8133 11.8133 11.9300 11.9300 12.0133 12.0133 12.0579 12.0579 12.2228 12.2228 12.4811 12.4811 12.6818 12.6818 12.7258 12.7258 12.9848 12.9848 13.7601 13.7601 13.8645 13.8645 14.0623 14.0623 14.2506 14.2506 14.4276 14.4276 14.5039 14.5039 14.5169 14.5169 14.5672 14.5672 14.6097 14.6097 14.6740 14.6740 14.7733 14.7733 14.8752 14.8752 15.0407 15.0407 15.1956 15.1956 15.3126 15.3126 15.3543 15.3543 15.3668 15.3668 15.5759 15.5759 15.7124 15.7124 15.8066 15.8066 15.9272 15.9272 16.0609 16.0609 16.3520 16.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3457 ( 17428 PWs) bands (ev): -29.6444 -29.6444 -29.6437 -29.6437 -29.6327 -29.6327 -29.6326 -29.6326 -29.5787 -29.5787 -29.5787 -29.5787 -29.5744 -29.5744 -29.5743 -29.5743 -10.6831 -10.6831 -10.6789 -10.6789 -10.6549 -10.6549 -10.6495 -10.6495 -10.6170 -10.6170 -10.6116 -10.6116 -10.6005 -10.6005 -10.5880 -10.5880 -9.2939 -9.2939 -9.2880 -9.2880 -9.2820 -9.2820 -9.2774 -9.2774 -9.2593 -9.2593 -9.2470 -9.2470 -9.2169 -9.2169 -9.2071 -9.2071 -9.1894 -9.1894 -9.1882 -9.1882 -9.1812 -9.1812 -9.1709 -9.1709 -9.1594 -9.1594 -9.1477 -9.1477 -9.1222 -9.1222 -9.1189 -9.1189 -8.6388 -8.6388 -8.6379 -8.6379 -8.6332 -8.6332 -8.6279 -8.6279 -8.6259 -8.6259 -8.6247 -8.6247 -8.6214 -8.6214 -8.6199 -8.6199 -7.6073 -7.6073 -7.6070 -7.6070 -7.6067 -7.6067 -7.6039 -7.6039 -7.6008 -7.6008 -7.5991 -7.5991 -7.5944 -7.5944 -7.5928 -7.5928 -7.5926 -7.5926 -7.5921 -7.5921 -7.5915 -7.5915 -7.5904 -7.5904 4.6206 4.6206 5.1426 5.1426 5.2478 5.2478 5.5692 5.5692 6.5771 6.5771 6.6387 6.6387 6.6476 6.6476 6.7592 6.7592 6.8930 6.8930 6.9419 6.9419 7.0283 7.0283 7.0497 7.0497 7.1057 7.1057 7.1207 7.1207 7.1772 7.1772 7.2112 7.2112 7.2574 7.2574 7.2961 7.2961 7.3623 7.3623 7.4143 7.4143 7.5713 7.5713 7.8472 7.8472 7.9333 7.9333 8.0143 8.0143 8.0723 8.0723 8.2209 8.2209 8.2384 8.2384 8.2782 8.2782 8.3834 8.3834 8.4556 8.4556 8.5069 8.5069 8.5301 8.5301 8.6310 8.6310 8.6721 8.6721 8.7541 8.7541 8.7999 8.7999 8.8132 8.8132 8.8722 8.8722 8.9009 8.9009 8.9462 8.9462 8.9895 8.9895 9.0421 9.0421 9.1130 9.1130 9.2110 9.2110 9.2472 9.2472 9.3431 9.3431 9.4116 9.4116 9.5755 9.5755 9.6558 9.6558 9.7156 9.7156 9.8921 9.8921 9.9825 9.9825 10.8429 10.8429 10.9797 10.9797 11.3738 11.3738 11.7415 11.7415 11.9342 11.9342 11.9485 11.9485 12.5846 12.5846 12.7934 12.7934 12.8408 12.8408 12.9089 12.9089 12.9565 12.9565 13.0573 13.0573 13.3063 13.3063 13.3448 13.3448 13.7522 13.7522 14.0340 14.0340 14.0997 14.0997 14.2023 14.2023 14.3265 14.3265 14.5258 14.5258 14.5413 14.5413 14.8097 14.8097 14.8391 14.8391 14.8885 14.8885 15.1163 15.1163 15.1570 15.1570 15.3056 15.3056 15.3186 15.3186 15.4159 15.4159 15.4869 15.4869 15.6465 15.6465 15.7368 15.7368 15.8460 15.8460 15.9292 15.9292 15.9981 15.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9616 0.9616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17429 PWs) bands (ev): -29.6448 -29.6448 -29.6441 -29.6441 -29.6331 -29.6331 -29.6330 -29.6330 -29.5784 -29.5784 -29.5783 -29.5783 -29.5740 -29.5740 -29.5739 -29.5739 -10.6884 -10.6884 -10.6864 -10.6864 -10.6604 -10.6604 -10.6569 -10.6569 -10.6132 -10.6132 -10.6102 -10.6102 -10.5937 -10.5937 -10.5834 -10.5834 -9.3123 -9.3123 -9.3090 -9.3090 -9.3010 -9.3010 -9.2988 -9.2988 -9.2655 -9.2655 -9.2541 -9.2541 -9.2134 -9.2134 -9.2057 -9.2057 -9.1880 -9.1880 -9.1752 -9.1752 -9.1511 -9.1511 -9.1480 -9.1480 -9.1465 -9.1465 -9.1313 -9.1313 -9.1187 -9.1187 -9.1141 -9.1141 -8.6432 -8.6432 -8.6416 -8.6416 -8.6320 -8.6320 -8.6276 -8.6276 -8.6258 -8.6258 -8.6228 -8.6228 -8.6211 -8.6211 -8.6169 -8.6169 -7.6140 -7.6140 -7.6133 -7.6133 -7.6095 -7.6095 -7.6073 -7.6073 -7.5974 -7.5974 -7.5962 -7.5962 -7.5934 -7.5934 -7.5925 -7.5925 -7.5920 -7.5920 -7.5909 -7.5909 -7.5864 -7.5864 -7.5851 -7.5851 4.5923 4.5923 4.9432 4.9432 5.6665 5.6665 5.7574 5.7574 6.3112 6.3112 6.4319 6.4319 6.6311 6.6311 6.7247 6.7247 6.9111 6.9111 6.9700 6.9700 6.9813 6.9813 7.0159 7.0159 7.0700 7.0700 7.0822 7.0822 7.1410 7.1410 7.1541 7.1541 7.1809 7.1809 7.2436 7.2436 7.2695 7.2695 7.4031 7.4031 7.4263 7.4263 7.4906 7.4906 7.9998 7.9998 8.0549 8.0549 8.1230 8.1230 8.1390 8.1390 8.2783 8.2783 8.3295 8.3295 8.3960 8.3960 8.4749 8.4749 8.4873 8.4873 8.5334 8.5334 8.5562 8.5562 8.6148 8.6148 8.6470 8.6470 8.6971 8.6971 8.8075 8.8075 8.9341 8.9341 9.0069 9.0069 9.0717 9.0717 9.1536 9.1536 9.1737 9.1737 9.1939 9.1939 9.2364 9.2364 9.4338 9.4338 9.4839 9.4839 9.5366 9.5366 9.5637 9.5637 10.1052 10.1052 10.2606 10.2606 10.4216 10.4216 10.5203 10.5203 10.8211 10.8211 11.0944 11.0944 11.4229 11.4229 11.4940 11.4940 11.5601 11.5601 11.7048 11.7048 11.8770 11.8770 12.2218 12.2218 12.2964 12.2964 12.5740 12.5740 12.7305 12.7305 12.7735 12.7735 13.0375 13.0375 13.1591 13.1591 13.4547 13.4547 13.9186 13.9186 14.2587 14.2587 14.3144 14.3144 14.3247 14.3247 14.4792 14.4792 14.8723 14.8723 14.9778 14.9778 15.0335 15.0335 15.2329 15.2329 15.2926 15.2926 15.3573 15.3573 15.4151 15.4151 15.4309 15.4309 15.6743 15.6743 15.7492 15.7492 15.8299 15.8299 16.0204 16.0204 16.0475 16.0475 16.2020 16.2020 16.2503 16.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3457 ( 17431 PWs) bands (ev): -29.6442 -29.6442 -29.6438 -29.6438 -29.6327 -29.6327 -29.6326 -29.6326 -29.5788 -29.5788 -29.5787 -29.5787 -29.5744 -29.5744 -29.5744 -29.5744 -10.6822 -10.6822 -10.6795 -10.6795 -10.6518 -10.6518 -10.6484 -10.6484 -10.6167 -10.6167 -10.6129 -10.6129 -10.5990 -10.5990 -10.5925 -10.5925 -9.2909 -9.2909 -9.2872 -9.2872 -9.2769 -9.2769 -9.2752 -9.2752 -9.2560 -9.2560 -9.2478 -9.2478 -9.2148 -9.2148 -9.2077 -9.2077 -9.1924 -9.1924 -9.1871 -9.1871 -9.1819 -9.1819 -9.1783 -9.1783 -9.1576 -9.1576 -9.1450 -9.1450 -9.1304 -9.1304 -9.1225 -9.1225 -8.6385 -8.6385 -8.6378 -8.6378 -8.6329 -8.6329 -8.6300 -8.6300 -8.6253 -8.6253 -8.6231 -8.6231 -8.6222 -8.6222 -8.6197 -8.6197 -7.6071 -7.6071 -7.6068 -7.6068 -7.6065 -7.6065 -7.6048 -7.6048 -7.6003 -7.6003 -7.5992 -7.5992 -7.5938 -7.5938 -7.5928 -7.5928 -7.5926 -7.5926 -7.5921 -7.5921 -7.5918 -7.5918 -7.5910 -7.5910 4.8165 4.8165 5.1111 5.1111 5.3415 5.3415 5.5092 5.5092 6.4256 6.4256 6.4980 6.4980 6.5815 6.5815 6.6318 6.6318 6.9392 6.9392 6.9881 6.9881 7.0100 7.0100 7.0648 7.0648 7.1372 7.1372 7.1724 7.1724 7.1880 7.1880 7.2387 7.2387 7.2607 7.2607 7.2908 7.2908 7.3303 7.3303 7.3629 7.3629 7.4304 7.4304 7.5776 7.5776 7.8624 7.8624 7.9220 7.9220 8.1804 8.1804 8.2512 8.2512 8.3012 8.3012 8.3677 8.3677 8.4209 8.4209 8.4699 8.4699 8.5021 8.5021 8.5460 8.5460 8.5844 8.5844 8.6351 8.6351 8.6850 8.6850 8.7006 8.7006 8.7560 8.7560 8.8354 8.8354 8.9547 8.9547 8.9798 8.9798 9.0361 9.0361 9.0938 9.0938 9.1260 9.1260 9.1564 9.1564 9.1913 9.1913 9.2303 9.2303 9.2610 9.2610 9.3244 9.3244 10.2220 10.2220 10.2805 10.2805 10.3337 10.3337 10.4533 10.4533 11.1497 11.1497 11.3753 11.3753 11.4731 11.4731 11.6202 11.6202 11.6490 11.6490 11.9602 11.9602 12.2728 12.2728 12.4532 12.4532 12.5093 12.5093 12.6192 12.6192 12.8666 12.8666 13.0239 13.0239 13.1021 13.1021 13.2634 13.2634 13.7931 13.7931 13.9558 13.9558 14.0577 14.0577 14.1331 14.1331 14.2583 14.2583 14.4510 14.4510 14.5505 14.5505 14.7297 14.7297 14.9264 14.9264 15.0111 15.0111 15.0867 15.0867 15.2142 15.2142 15.3640 15.3640 15.4248 15.4248 15.5637 15.5637 15.6259 15.6259 15.7298 15.7298 15.7660 15.7660 15.7908 15.7908 15.9404 15.9404 16.0140 16.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4810 0.4810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.1011 ev ! total energy = -2001.75952903 Ry Harris-Foulkes estimate = -2001.75952903 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.36940758 Ry hartree contribution = 311.87270452 Ry xc contribution = -590.19559198 Ry ewald contribution = -1443.06655173 Ry smearing contrib. (-TS) = -0.00068227 Ry convergence has been achieved in 12 iterations Writing output data file Y2SnAu2.save init_run : 12.25s CPU 9.57s WALL ( 1 calls) electrons : 349.36s CPU 284.92s WALL ( 1 calls) Called by init_run: wfcinit : 9.33s CPU 7.66s WALL ( 1 calls) potinit : 0.28s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 265.28s CPU 239.23s WALL ( 13 calls) sum_band : 68.10s CPU 36.55s WALL ( 13 calls) v_of_rho : 1.26s CPU 0.66s WALL ( 13 calls) v_h : 0.10s CPU 0.05s WALL ( 13 calls) v_xc : 1.16s CPU 0.60s WALL ( 13 calls) newd : 14.01s CPU 8.01s WALL ( 13 calls) mix_rho : 1.02s CPU 0.52s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.28s WALL ( 162 calls) cegterg : 256.92s CPU 234.90s WALL ( 78 calls) Called by sum_band: sum_band:bec : 7.16s CPU 3.64s WALL ( 78 calls) addusdens : 8.20s CPU 5.26s WALL ( 13 calls) Called by *egterg: h_psi : 143.17s CPU 120.04s WALL ( 360 calls) s_psi : 16.88s CPU 16.87s WALL ( 360 calls) g_psi : 0.12s CPU 0.12s WALL ( 276 calls) cdiaghg : 78.41s CPU 78.80s WALL ( 348 calls) cegterg:over : 10.22s CPU 10.21s WALL ( 276 calls) cegterg:upda : 6.42s CPU 6.43s WALL ( 276 calls) cegterg:last : 2.71s CPU 2.74s WALL ( 78 calls) cdiaghg:chol : 3.08s CPU 3.13s WALL ( 348 calls) cdiaghg:inve : 2.75s CPU 2.74s WALL ( 348 calls) cdiaghg:para : 5.57s CPU 5.70s WALL ( 696 calls) Called by h_psi: h_psi:vloc : 118.62s CPU 95.35s WALL ( 360 calls) h_psi:vnl : 24.19s CPU 24.41s WALL ( 360 calls) add_vuspsi : 12.04s CPU 12.22s WALL ( 360 calls) General routines calbec : 23.54s CPU 18.02s WALL ( 438 calls) fft : 4.23s CPU 2.22s WALL ( 397 calls) ffts : 0.44s CPU 0.21s WALL ( 104 calls) fftw : 150.35s CPU 110.71s WALL ( 284872 calls) interpolate : 1.10s CPU 0.57s WALL ( 104 calls) Parallel routines fft_scatter : 117.35s CPU 91.36s WALL ( 285373 calls) PWSCF : 6m16.47s CPU 5m11.48s WALL This run was terminated on: 17:50:10 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=