Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48:52 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 16 4 2124 642 96 Max 35 17 5 2137 661 107 Sum 2233 1027 295 136579 41731 6459 bravais-lattice index = 14 lattice parameter (alat) = 8.7598 a.u. unit-cell volume = 925.8507 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 8.759825 celldm(2)= 1.000000 celldm(3)= 1.590465 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.590465 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.628747 ) 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) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7952324 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7952324 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7952324 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7952324 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7952324 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7952324 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2095823), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2095823), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2095823), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2095823), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2095823), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2095823), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2095823), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 136579 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 41731 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 174, 86) NL pseudopotentials 0.27 Mb ( 87, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2133) G-vector shells 0.01 Mb ( 1084) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 174, 344) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 71.98946, renormalised to 72.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -663.10569613 Ry Harris-Foulkes estimate = -663.54117586 Ry estimated scf accuracy < 0.57851635 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 4.2 total cpu time spent up to now is 21.9 secs total energy = -663.22376417 Ry Harris-Foulkes estimate = -663.72303202 Ry estimated scf accuracy < 1.05945228 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 26.7 secs total energy = -663.39956814 Ry Harris-Foulkes estimate = -663.40210321 Ry estimated scf accuracy < 0.00596957 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 6.2 total cpu time spent up to now is 35.7 secs total energy = -663.41025565 Ry Harris-Foulkes estimate = -663.41244698 Ry estimated scf accuracy < 0.00659784 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 2.1 total cpu time spent up to now is 39.7 secs total energy = -663.41038921 Ry Harris-Foulkes estimate = -663.41078034 Ry estimated scf accuracy < 0.00110076 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 4.6 total cpu time spent up to now is 45.4 secs total energy = -663.41059927 Ry Harris-Foulkes estimate = -663.41062318 Ry estimated scf accuracy < 0.00005516 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-08, avg # of iterations = 4.1 total cpu time spent up to now is 50.6 secs total energy = -663.41061288 Ry Harris-Foulkes estimate = -663.41061394 Ry estimated scf accuracy < 0.00000300 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 4.0 total cpu time spent up to now is 56.3 secs total energy = -663.41061411 Ry Harris-Foulkes estimate = -663.41061414 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.4 total cpu time spent up to now is 61.2 secs total energy = -663.41061414 Ry Harris-Foulkes estimate = -663.41061415 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 2.4 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5203 PWs) bands (ev): -29.5967 -29.5967 -29.5805 -29.5805 -10.6446 -10.6446 -10.5847 -10.5847 -9.2883 -9.2883 -9.2226 -9.2226 -9.1787 -9.1787 -9.1032 -9.1032 -8.5455 -8.5455 -8.5279 -8.5279 -8.5189 -8.5189 -8.4863 -8.4863 -7.5211 -7.5211 -7.5146 -7.5146 -7.5140 -7.5140 -7.4953 -7.4953 -7.4868 -7.4868 -7.4839 -7.4839 3.3862 3.3862 4.9043 4.9043 6.9414 6.9414 7.1546 7.1546 7.2702 7.2702 7.8381 7.8381 8.0098 8.0098 8.1658 8.1658 8.2516 8.2516 8.5665 8.5665 8.6752 8.6752 9.0381 9.0381 9.4878 9.4878 11.9291 11.9291 12.1998 12.1998 13.1463 13.1463 14.1962 14.1962 14.2384 14.2384 14.3640 14.3640 14.4663 14.4663 14.8276 14.8276 14.9601 14.9601 15.0287 15.0287 15.1506 15.1506 15.5752 15.5752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2096 ( 5221 PWs) bands (ev): -29.5927 -29.5927 -29.5846 -29.5846 -10.6278 -10.6278 -10.5979 -10.5979 -9.2459 -9.2459 -9.2120 -9.2120 -9.1900 -9.1900 -9.1536 -9.1536 -8.5381 -8.5381 -8.5249 -8.5249 -8.5172 -8.5172 -8.4965 -8.4965 -7.5189 -7.5189 -7.5152 -7.5152 -7.5076 -7.5076 -7.4937 -7.4937 -7.4929 -7.4929 -7.4870 -7.4870 3.6900 3.6900 4.4286 4.4286 6.9933 6.9933 7.0997 7.0997 7.2953 7.2953 7.4263 7.4263 8.0488 8.0488 8.1773 8.1773 8.5305 8.5305 8.6323 8.6323 8.6659 8.6659 8.8968 8.8968 10.5288 10.5288 12.3566 12.3566 12.5131 12.5131 12.6406 12.6406 13.4182 13.4182 13.7157 13.7157 14.0970 14.0970 14.3293 14.3293 14.4906 14.4907 14.5424 14.5424 15.0665 15.0665 15.2339 15.2339 16.3703 16.3703 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5187 PWs) bands (ev): -29.5963 -29.5962 -29.5803 -29.5802 -10.6470 -10.6449 -10.5890 -10.5869 -9.2899 -9.2866 -9.2235 -9.2232 -9.1859 -9.1854 -9.1121 -9.1019 -8.5449 -8.5377 -8.5341 -8.5269 -8.5165 -8.5151 -8.4954 -8.4941 -7.5195 -7.5187 -7.5179 -7.5134 -7.5100 -7.5098 -7.4965 -7.4922 -7.4915 -7.4913 -7.4856 -7.4855 3.6669 3.6700 4.9392 4.9481 7.0133 7.0166 7.1347 7.1615 7.2724 7.3265 7.6392 7.8037 8.0555 8.0984 8.2181 8.2467 8.3654 8.4433 8.6042 8.6270 8.6821 8.6997 9.0944 9.1504 9.3851 9.6651 11.0646 11.0955 12.0077 12.0117 12.3775 12.3971 12.9512 13.0217 13.0831 13.1360 13.9142 13.9478 14.6685 14.6794 15.0902 15.0966 15.5729 15.6518 15.8785 15.9415 16.0745 16.0745 16.2718 16.3569 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 0.0000 0.0000 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 0.1925 0.2096 ( 5204 PWs) bands (ev): -29.5923 -29.5922 -29.5843 -29.5842 -10.6307 -10.6286 -10.6017 -10.5997 -9.2494 -9.2446 -9.2144 -9.2139 -9.1952 -9.1949 -9.1597 -9.1520 -8.5406 -8.5338 -8.5327 -8.5275 -8.5130 -8.5127 -8.5012 -8.5002 -7.5188 -7.5173 -7.5169 -7.5140 -7.5066 -7.5062 -7.4979 -7.4974 -7.4926 -7.4899 -7.4874 -7.4867 3.9404 3.9440 4.5731 4.5794 7.0167 7.0211 7.0856 7.0909 7.2868 7.3524 7.3747 7.4910 8.0789 8.0807 8.1624 8.1779 8.5214 8.5804 8.6058 8.6416 8.7668 8.7847 8.9719 8.9886 10.3881 10.4776 11.4513 11.5398 11.6966 11.7493 12.3105 12.3318 12.7405 12.8387 12.9938 13.0081 14.0691 14.0772 14.5173 14.5886 14.8873 14.9137 15.3172 15.3176 15.5414 15.5463 15.5881 15.6180 16.1625 16.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5203 PWs) bands (ev): -29.5955 -29.5954 -29.5796 -29.5796 -10.6501 -10.6480 -10.5951 -10.5930 -9.2909 -9.2878 -9.2245 -9.2232 -9.2007 -9.1999 -9.1178 -9.1091 -8.5422 -8.5399 -8.5312 -8.5251 -8.5223 -8.5141 -8.5048 -8.4992 -7.5196 -7.5169 -7.5141 -7.5137 -7.5073 -7.5060 -7.4998 -7.4984 -7.4939 -7.4904 -7.4866 -7.4859 4.3802 4.3881 5.0249 5.0399 7.0489 7.1302 7.2053 7.2184 7.3535 7.4137 7.5231 7.8342 7.9961 8.0785 8.2915 8.3002 8.5232 8.5342 8.6375 8.7612 8.7727 8.8368 9.0353 9.0629 9.5044 9.7372 10.2925 10.3367 10.7076 10.7509 11.8897 11.9266 11.9281 11.9624 12.3213 12.4475 13.6120 13.6173 14.6173 14.7281 15.4348 15.4505 15.4987 15.5665 15.9751 16.0146 16.0913 16.1035 16.4422 16.4994 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 0.2026 0.1469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2096 ( 5202 PWs) bands (ev): -29.5915 -29.5915 -29.5836 -29.5835 -10.6346 -10.6326 -10.6072 -10.6051 -9.2517 -9.2469 -9.2190 -9.2173 -9.2059 -9.2056 -9.1637 -9.1574 -8.5395 -8.5351 -8.5338 -8.5233 -8.5176 -8.5160 -8.5074 -8.5043 -7.5186 -7.5159 -7.5156 -7.5138 -7.5060 -7.5049 -7.5017 -7.5009 -7.4911 -7.4893 -7.4877 -7.4869 4.5563 4.5661 4.8889 4.9031 7.0405 7.0886 7.1296 7.1558 7.3313 7.3841 7.4560 7.6429 8.0542 8.0686 8.1252 8.1658 8.5579 8.6472 8.6565 8.7339 8.8564 8.9499 9.0643 9.0978 9.5610 9.5699 10.0626 10.0976 11.3958 11.5184 11.9152 11.9433 11.9553 12.0191 12.6391 12.6648 13.8397 13.8433 14.3352 14.4354 15.3594 15.3897 15.5120 15.5258 15.6404 15.6741 16.1231 16.1558 16.4792 16.4928 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 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 5226 PWs) bands (ev): -29.5950 -29.5950 -29.5793 -29.5793 -10.6508 -10.6508 -10.5970 -10.5970 -9.2904 -9.2904 -9.2239 -9.2239 -9.2076 -9.2076 -9.1164 -9.1164 -8.5439 -8.5439 -8.5321 -8.5321 -8.5166 -8.5166 -8.5002 -8.5002 -7.5185 -7.5185 -7.5144 -7.5144 -7.5082 -7.5082 -7.4973 -7.4973 -7.4932 -7.4932 -7.4848 -7.4848 4.9641 4.9641 5.0108 5.0108 7.1407 7.1407 7.2125 7.2125 7.4950 7.4950 7.5363 7.5363 7.8205 7.8205 8.3902 8.3902 8.6332 8.6332 8.7877 8.7877 8.9110 8.9110 8.9593 8.9593 9.3449 9.3449 9.7503 9.7503 10.9230 10.9230 11.4692 11.4692 11.8819 11.8819 11.9232 11.9232 13.5376 13.5376 14.5761 14.5761 15.3537 15.3537 15.6023 15.6023 15.8439 15.8439 16.3593 16.3593 16.6021 16.6021 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 0.9836 0.9836 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 = 0.0000-0.5774 0.2096 ( 5184 PWs) bands (ev): -29.5911 -29.5911 -29.5833 -29.5833 -10.6356 -10.6356 -10.6088 -10.6088 -9.2505 -9.2505 -9.2198 -9.2198 -9.2114 -9.2114 -9.1632 -9.1632 -8.5370 -8.5370 -8.5246 -8.5246 -8.5225 -8.5225 -8.5079 -8.5079 -7.5170 -7.5170 -7.5143 -7.5143 -7.5069 -7.5069 -7.5006 -7.5006 -7.4908 -7.4908 -7.4866 -7.4866 5.0079 5.0079 5.0337 5.0337 7.1371 7.1371 7.1797 7.1797 7.5450 7.5450 7.6511 7.6511 7.7661 7.7661 8.0917 8.0917 8.6523 8.6523 8.7103 8.7103 8.9853 8.9853 9.0781 9.0781 9.1494 9.1494 9.3718 9.3718 11.5573 11.5573 11.6455 11.6455 11.8095 11.8095 12.3902 12.3902 13.9542 13.9542 14.4515 14.4515 15.4759 15.4759 15.6064 15.6064 15.7052 15.7052 15.8361 15.8361 16.2631 16.2631 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 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 5197 PWs) bands (ev): -29.5957 -29.5956 -29.5798 -29.5797 -10.6495 -10.6471 -10.5937 -10.5913 -9.2907 -9.2872 -9.2246 -9.2229 -9.1975 -9.1954 -9.1176 -9.1067 -8.5416 -8.5400 -8.5288 -8.5238 -8.5180 -8.5154 -8.5062 -8.5014 -7.5203 -7.5157 -7.5153 -7.5134 -7.5063 -7.5055 -7.4996 -7.4977 -7.4940 -7.4888 -7.4885 -7.4874 4.1666 4.1732 5.0074 5.0250 7.0815 7.0866 7.1708 7.2244 7.3023 7.3767 7.5502 7.8243 8.1296 8.1438 8.2090 8.2384 8.4585 8.5841 8.6499 8.6967 8.7488 8.7858 9.0848 9.1298 9.5381 9.8477 10.5491 10.6453 10.9023 10.9340 11.2598 11.2861 12.4027 12.4135 12.7812 12.9150 13.7183 13.7366 14.9103 14.9109 15.1763 15.2011 15.5572 15.7845 15.8720 15.9600 16.1745 16.1946 16.2565 16.2901 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2096 ( 5202 PWs) bands (ev): -29.5917 -29.5917 -29.5838 -29.5837 -10.6338 -10.6314 -10.6060 -10.6035 -9.2516 -9.2464 -9.2188 -9.2172 -9.2025 -9.2014 -9.1633 -9.1553 -8.5393 -8.5387 -8.5311 -8.5282 -8.5140 -8.5113 -8.5082 -8.5025 -7.5191 -7.5169 -7.5146 -7.5138 -7.5056 -7.5044 -7.5024 -7.4999 -7.4914 -7.4886 -7.4882 -7.4878 4.3769 4.3852 4.8076 4.8218 7.0121 7.0584 7.1457 7.1841 7.2741 7.3218 7.4479 7.5690 8.0656 8.0837 8.1950 8.2218 8.5938 8.5959 8.6480 8.6706 8.8682 8.8751 9.0604 9.0697 9.9029 9.9311 10.4519 10.4861 11.2622 11.4480 11.5797 11.6480 12.2420 12.2793 12.7355 12.7624 14.1574 14.1830 14.6250 14.6714 14.7526 14.7626 15.4058 15.4286 15.9619 15.9847 16.3192 16.3425 16.4307 16.4461 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 5197 PWs) bands (ev): -29.5951 -29.5950 -29.5793 -29.5793 -10.6514 -10.6503 -10.5974 -10.5962 -9.2914 -9.2898 -9.2244 -9.2237 -9.2074 -9.2056 -9.1203 -9.1144 -8.5424 -8.5377 -8.5309 -8.5270 -8.5216 -8.5154 -8.5065 -8.5036 -7.5196 -7.5168 -7.5151 -7.5100 -7.5076 -7.5053 -7.5005 -7.4991 -7.4931 -7.4916 -7.4876 -7.4865 4.8440 4.8499 5.0848 5.1012 7.1486 7.1921 7.2341 7.3309 7.4179 7.4784 7.5349 7.8499 7.8753 7.9460 8.2734 8.2967 8.5200 8.5761 8.7173 8.8227 8.8434 8.9133 8.9938 9.0369 9.3989 9.5201 9.7304 9.7912 10.4375 10.5136 11.0907 11.3069 11.7941 11.9156 12.1069 12.2732 13.9824 14.0110 14.7031 14.7720 15.2488 15.2753 15.4713 15.5654 15.8407 15.8816 16.3231 16.3563 16.4393 16.4756 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 0.0000 0.0000 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 = 0.1667 0.4811 0.2096 ( 5195 PWs) bands (ev): -29.5911 -29.5911 -29.5833 -29.5832 -10.6363 -10.6351 -10.6093 -10.6081 -9.2527 -9.2500 -9.2245 -9.2240 -9.2062 -9.2054 -9.1654 -9.1611 -8.5400 -8.5374 -8.5308 -8.5281 -8.5199 -8.5167 -8.5071 -8.5040 -7.5182 -7.5161 -7.5140 -7.5128 -7.5065 -7.5050 -7.5032 -7.5010 -7.4913 -7.4899 -7.4880 -7.4870 4.9352 4.9435 5.0636 5.0778 7.1255 7.1709 7.2623 7.2697 7.3621 7.4231 7.5677 7.7289 7.8823 7.9490 8.0807 8.2152 8.5519 8.6084 8.7367 8.7962 8.8825 8.9587 9.0351 9.0921 9.2806 9.3639 9.4752 9.5528 10.8897 10.9239 11.3435 11.4300 11.9095 11.9852 12.3420 12.4248 14.2152 14.2371 14.4867 14.5348 15.2174 15.2647 15.5647 15.6072 15.9019 15.9434 16.1662 16.2135 16.3256 16.3605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5172 PWs) bands (ev): -29.5948 -29.5948 -29.5792 -29.5792 -10.6518 -10.6518 -10.5980 -10.5980 -9.2916 -9.2916 -9.2265 -9.2234 -9.2086 -9.2073 -9.1200 -9.1200 -8.5366 -8.5366 -8.5295 -8.5295 -8.5217 -8.5147 -8.5095 -8.5095 -7.5173 -7.5173 -7.5163 -7.5083 -7.5040 -7.5040 -7.5024 -7.5024 -7.4937 -7.4893 -7.4889 -7.4889 5.0786 5.0786 5.1352 5.1511 7.2273 7.2273 7.4141 7.4389 7.4389 7.5500 7.7660 7.7660 7.9188 8.0721 8.0721 8.1801 8.5121 8.5121 8.7265 8.7891 8.7891 8.9733 8.9733 9.0518 9.3501 9.3501 9.4351 9.6965 9.7108 9.7108 11.5412 11.6423 11.6423 11.8109 11.9718 11.9718 14.4686 14.4686 14.7342 14.9009 14.9009 14.9025 15.5451 15.6728 15.6728 15.6985 15.9028 15.9028 16.8718 16.8718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2096 ( 5178 PWs) bands (ev): -29.5909 -29.5909 -29.5831 -29.5831 -10.6368 -10.6368 -10.6098 -10.6098 -9.2529 -9.2529 -9.2299 -9.2285 -9.2035 -9.2027 -9.1648 -9.1648 -8.5403 -8.5403 -8.5313 -8.5313 -8.5205 -8.5170 -8.5035 -8.5035 -7.5164 -7.5164 -7.5143 -7.5103 -7.5056 -7.5056 -7.5037 -7.5037 -7.4926 -7.4904 -7.4871 -7.4871 5.1153 5.1153 5.1744 5.1833 7.2567 7.2567 7.3869 7.3869 7.4451 7.5067 7.6520 7.6520 7.8397 7.9489 8.0698 8.0698 8.4785 8.4785 8.7694 8.8140 8.8140 8.9043 9.0448 9.0448 9.2302 9.2302 9.5676 9.6533 10.1418 10.1418 11.2004 11.2004 11.9567 12.1111 12.1163 12.1163 14.5511 14.5613 14.5613 14.5790 14.9133 14.9133 15.8240 15.8240 15.8884 15.9124 16.0200 16.0200 16.7403 16.7514 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 0.0000 0.0000 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 13.5933 ev ! total energy = -663.41061414 Ry Harris-Foulkes estimate = -663.41061414 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.56730890 Ry hartree contribution = 116.06675109 Ry xc contribution = -195.83017647 Ry ewald contribution = -461.07982392 Ry smearing contrib. (-TS) = -0.00005594 Ry convergence has been achieved in 10 iterations Writing output data file YSnAu.save init_run : 2.45s CPU 2.65s WALL ( 1 calls) electrons : 56.94s CPU 57.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.65s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 45.63s CPU 46.32s WALL ( 11 calls) sum_band : 8.70s CPU 8.78s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 2.55s CPU 2.55s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 322 calls) cegterg : 44.24s CPU 44.81s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.09s CPU 2.09s WALL ( 154 calls) addusdens : 1.43s CPU 1.43s WALL ( 11 calls) Called by *egterg: h_psi : 21.97s CPU 22.35s WALL ( 686 calls) s_psi : 4.58s CPU 4.61s WALL ( 686 calls) g_psi : 0.03s CPU 0.04s WALL ( 518 calls) cdiaghg : 13.20s CPU 13.36s WALL ( 658 calls) cegterg:over : 2.09s CPU 2.15s WALL ( 518 calls) cegterg:upda : 1.74s CPU 1.74s WALL ( 518 calls) cegterg:last : 0.73s CPU 0.72s WALL ( 154 calls) cdiaghg:chol : 0.67s CPU 0.66s WALL ( 658 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 658 calls) cdiaghg:para : 1.25s CPU 1.20s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 16.17s CPU 16.48s WALL ( 686 calls) h_psi:vnl : 5.75s CPU 5.80s WALL ( 686 calls) add_vuspsi : 2.64s CPU 2.58s WALL ( 686 calls) General routines calbec : 4.24s CPU 4.36s WALL ( 840 calls) fft : 0.18s CPU 0.20s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 17.33s CPU 17.80s WALL ( 172700 calls) interpolate : 0.06s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 8.78s CPU 9.01s WALL ( 173123 calls) PWSCF : 1m 4.69s CPU 1m 9.82s WALL This run was terminated on: 11:50: 2 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=