Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:38 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 72 processors 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 12 3 3338 822 123 Max 33 13 4 3349 847 138 Sum 2317 919 267 240639 60041 9383 bravais-lattice index = 14 lattice parameter (alat) = 7.6647 a.u. unit-cell volume = 1632.3396 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.664729 celldm(2)= 1.168886 celldm(3)= 3.101331 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 1.168886 0.000000 ) a(3) = ( 0.000000 0.000000 3.101331 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.855516 -0.000000 ) b(3) = ( 0.000000 0.000000 0.322442 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 1.5506657 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5506657 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5506657 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.5506657 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1074807), wk = 0.0222222 k( 3) = ( 0.0000000 0.1711031 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1711031 0.1074807), wk = 0.0444444 k( 5) = ( 0.0000000 0.3422063 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3422063 0.1074807), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1074807), wk = 0.0444444 k( 9) = ( 0.1666667 0.1711031 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1711031 0.1074807), wk = 0.0888889 k( 11) = ( 0.1666667 0.3422063 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3422063 0.1074807), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1074807), wk = 0.0444444 k( 15) = ( 0.3333333 0.1711031 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1711031 0.1074807), wk = 0.0888889 k( 17) = ( 0.3333333 0.3422063 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3422063 0.1074807), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1074807), wk = 0.0222222 k( 21) = ( -0.5000000 0.1711031 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1711031 0.1074807), wk = 0.0444444 k( 23) = ( -0.5000000 0.3422063 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3422063 0.1074807), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 240639 G-vectors FFT dimensions: ( 54, 60, 160) Smooth grid: 60041 G-vectors FFT dimensions: ( 32, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 226, 72) NL pseudopotentials 0.47 Mb ( 113, 272) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 3344) G-vector shells 0.01 Mb ( 1688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 226, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.60 Mb ( 272, 2, 72) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 59.99875, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 70.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 2.2 total cpu time spent up to now is 17.5 secs total energy = -350.89732117 Ry Harris-Foulkes estimate = -351.31212900 Ry estimated scf accuracy < 0.53255470 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.6 secs total energy = -350.74623772 Ry Harris-Foulkes estimate = -351.63468942 Ry estimated scf accuracy < 2.40354599 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 2.8 total cpu time spent up to now is 30.9 secs total energy = -351.18834499 Ry Harris-Foulkes estimate = -351.21978376 Ry estimated scf accuracy < 0.07723396 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.9 secs total energy = -351.19981796 Ry Harris-Foulkes estimate = -351.20402096 Ry estimated scf accuracy < 0.01247453 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.5 total cpu time spent up to now is 42.8 secs total energy = -351.20261273 Ry Harris-Foulkes estimate = -351.20266770 Ry estimated scf accuracy < 0.00021631 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 4.0 total cpu time spent up to now is 51.7 secs total energy = -351.20281608 Ry Harris-Foulkes estimate = -351.20283426 Ry estimated scf accuracy < 0.00004179 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 56.8 secs total energy = -351.20281980 Ry Harris-Foulkes estimate = -351.20282121 Ry estimated scf accuracy < 0.00000309 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 64.6 secs total energy = -351.20282152 Ry Harris-Foulkes estimate = -351.20282208 Ry estimated scf accuracy < 0.00000137 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.9 total cpu time spent up to now is 69.4 secs total energy = -351.20282154 Ry Harris-Foulkes estimate = -351.20282163 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 3.7 total cpu time spent up to now is 76.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7489 PWs) bands (ev): -6.5403 -6.5403 -6.3186 -6.3186 -5.2365 -5.2365 -4.7398 -4.7398 -3.3825 -3.3825 -3.1188 -3.1188 0.5892 0.5892 0.6028 0.6028 1.0805 1.0805 1.1300 1.1300 1.6929 1.6929 1.8532 1.8532 2.4632 2.4632 2.6497 2.6497 2.9589 2.9589 3.1723 3.1723 3.5459 3.5459 3.7558 3.7558 3.8427 3.8427 3.9879 3.9879 4.4268 4.4268 4.4476 4.4476 4.6801 4.6801 5.0208 5.0208 5.4143 5.4143 5.6055 5.6055 6.0165 6.0165 6.2410 6.2410 6.3588 6.3588 6.7865 6.7865 8.0161 8.0161 8.3772 8.3772 8.8446 8.8446 9.1496 9.1496 9.8024 9.8024 9.9078 9.9078 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 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 0.1075 ( 7471 PWs) bands (ev): -6.4945 -6.4945 -6.3861 -6.3861 -5.1100 -5.1100 -4.8661 -4.8661 -3.3051 -3.3051 -3.1753 -3.1753 0.5931 0.5931 0.5999 0.5999 1.0933 1.0933 1.1182 1.1182 1.7335 1.7335 1.8145 1.8145 2.5044 2.5044 2.5990 2.5990 2.9829 2.9829 3.0766 3.0766 3.5199 3.5199 3.6343 3.6343 4.1131 4.1131 4.2456 4.2456 4.3984 4.3984 4.5437 4.5437 4.6529 4.6529 4.9310 4.9310 5.0299 5.0299 5.2669 5.2669 6.1333 6.1333 6.3529 6.3529 6.6569 6.6569 6.8938 6.8938 7.9171 7.9171 8.1794 8.1794 8.9397 8.9397 9.0878 9.0878 10.0721 10.0721 10.1046 10.1046 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 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 0.1711-0.0000 ( 7505 PWs) bands (ev): -6.3274 -6.3274 -6.1131 -6.1131 -5.1533 -5.1533 -4.7432 -4.7432 -3.7045 -3.7045 -3.6095 -3.6095 0.5697 0.5697 0.6002 0.6002 1.0715 1.0715 1.1728 1.1728 1.6183 1.6183 1.7982 1.7982 2.2694 2.2694 2.6095 2.6095 2.9210 2.9210 3.0429 3.0429 3.1515 3.1515 3.5294 3.5294 3.8306 3.8306 4.2014 4.2014 4.4788 4.4788 4.7243 4.7243 4.9152 4.9152 4.9900 4.9900 5.6963 5.6963 5.7778 5.7778 6.1450 6.1450 6.3885 6.3885 7.0137 7.0137 7.1140 7.1140 7.8666 7.8666 8.3688 8.3688 8.5814 8.5814 8.7354 8.7354 9.6905 9.6905 10.5630 10.5630 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 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 0.1711 0.1075 ( 7479 PWs) bands (ev): -6.2833 -6.2833 -6.1785 -6.1785 -5.0439 -5.0439 -4.8422 -4.8422 -3.6754 -3.6754 -3.6287 -3.6287 0.5774 0.5774 0.5926 0.5926 1.0899 1.0899 1.1386 1.1386 1.6741 1.6741 1.7638 1.7638 2.3641 2.3641 2.5412 2.5412 2.9308 2.9308 3.0050 3.0050 3.2097 3.2097 3.4584 3.4584 3.7862 3.7862 3.9770 3.9770 4.6210 4.6210 4.7683 4.7683 5.0173 5.0173 5.2310 5.2310 5.4923 5.4923 5.9468 5.9468 6.1321 6.1321 6.4810 6.4810 6.6243 6.6243 6.8465 6.8465 8.2049 8.2049 8.3688 8.3688 8.6454 8.6454 8.7320 8.7320 9.9073 9.9073 10.2544 10.2544 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 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 0.3422-0.0000 ( 7482 PWs) bands (ev): -5.7534 -5.7534 -5.5778 -5.5778 -4.9749 -4.9749 -4.8186 -4.8186 -4.5263 -4.5263 -4.4407 -4.4407 0.5183 0.5183 0.5473 0.5473 1.0050 1.0050 1.0535 1.0535 1.7715 1.7715 1.9257 1.9257 2.0934 2.0934 2.4413 2.4413 2.6802 2.6802 2.9195 2.9195 3.0336 3.0336 3.4250 3.4250 3.5518 3.5518 3.7958 3.7958 4.4969 4.4969 4.9724 4.9724 5.5228 5.5228 5.5335 5.5335 5.6766 5.6766 6.3199 6.3199 6.5087 6.5087 6.9032 6.9032 7.0693 7.0693 7.3679 7.3679 7.7298 7.7298 7.7865 7.7865 8.6156 8.6156 9.1983 9.1983 10.0281 10.0281 10.4039 10.4039 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 0.1837 0.1837 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 0.3422 0.1075 ( 7496 PWs) bands (ev): -5.7169 -5.7169 -5.6310 -5.6310 -4.9241 -4.9241 -4.8476 -4.8476 -4.5077 -4.5077 -4.4643 -4.4643 0.5235 0.5235 0.5381 0.5381 1.0069 1.0069 1.0302 1.0302 1.8048 1.8048 1.8782 1.8782 2.2026 2.2026 2.3577 2.3577 2.7721 2.7721 2.9383 2.9383 3.0922 3.0922 3.3753 3.3753 3.5252 3.5252 3.5682 3.5682 4.6638 4.6638 4.9103 4.9103 5.5504 5.5504 5.6374 5.6374 5.7720 5.7720 6.2022 6.2022 6.4892 6.4892 6.6262 6.6262 7.3141 7.3141 7.4001 7.4001 7.7345 7.7345 7.7663 7.7663 8.6757 8.6757 8.9521 8.9521 10.1745 10.1745 10.3307 10.3308 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 0.9211 0.9211 0.0207 0.0207 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 = 0.1667-0.0000-0.0000 ( 7484 PWs) bands (ev): -6.3684 -6.3684 -6.1599 -6.1599 -5.1340 -5.1340 -4.7100 -4.7100 -3.4234 -3.4234 -3.2459 -3.2459 0.7746 0.7746 0.7851 0.7851 1.2423 1.2423 1.2859 1.2859 1.7572 1.7572 1.8300 1.8300 2.2135 2.2135 2.3560 2.3560 2.6378 2.6378 2.7583 2.7583 2.9742 2.9742 3.5964 3.5964 3.9464 3.9464 4.1494 4.1494 4.2646 4.2646 4.3899 4.3899 4.7110 4.7110 5.1223 5.1223 5.1979 5.1979 5.6366 5.6366 5.9604 5.9604 6.1730 6.1730 6.5227 6.5227 6.6697 6.6697 7.7052 7.7052 7.9408 7.9408 8.3349 8.3349 8.7218 8.7218 10.1142 10.1142 10.4141 10.4141 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 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 = 0.1667-0.0000 0.1075 ( 7486 PWs) bands (ev): -6.3251 -6.3251 -6.2229 -6.2229 -5.0233 -5.0233 -4.8144 -4.8144 -3.3723 -3.3723 -3.2846 -3.2846 0.7760 0.7760 0.7827 0.7827 1.2504 1.2504 1.2741 1.2741 1.7806 1.7806 1.8253 1.8253 2.2341 2.2341 2.3313 2.3313 2.6795 2.6795 2.7407 2.7407 3.0366 3.0366 3.2885 3.2885 4.0850 4.0850 4.2054 4.2054 4.3659 4.3659 4.5360 4.5360 4.6764 4.6764 5.0142 5.0142 5.2822 5.2822 5.4905 5.4905 5.7830 5.7830 6.0457 6.0457 6.4556 6.4556 6.9425 6.9425 7.8536 7.8536 8.1374 8.1374 8.2407 8.2407 8.5357 8.5357 10.3960 10.3960 10.4866 10.4867 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 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 0.1711-0.0000 ( 7498 PWs) bands (ev): -6.1724 -6.1724 -5.9739 -5.9739 -5.0582 -5.0582 -4.7144 -4.7144 -3.6926 -3.6926 -3.6322 -3.6322 0.7174 0.7174 0.7341 0.7341 1.2025 1.2025 1.2712 1.2712 1.6537 1.6537 1.8042 1.8042 2.1858 2.1858 2.4073 2.4073 2.6861 2.6861 2.8709 2.8709 3.0441 3.0441 3.5046 3.5046 3.7136 3.7136 3.8064 3.8064 3.9938 3.9938 4.4840 4.4840 4.9150 4.9150 5.1264 5.1264 5.5550 5.5550 5.7621 5.7621 5.9581 5.9581 6.1663 6.1663 6.6242 6.6242 6.7513 6.7513 7.8245 7.8245 8.0085 8.0085 8.3932 8.3932 8.6784 8.6784 10.2149 10.2149 10.6026 10.6026 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 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 0.1711 0.1075 ( 7489 PWs) bands (ev): -6.1311 -6.1311 -6.0339 -6.0339 -4.9645 -4.9645 -4.7949 -4.7949 -3.6752 -3.6752 -3.6452 -3.6452 0.7170 0.7170 0.7334 0.7334 1.2064 1.2064 1.2555 1.2555 1.6983 1.6983 1.7721 1.7721 2.2525 2.2525 2.3716 2.3716 2.7239 2.7239 2.8218 2.8218 3.0993 3.0993 3.3016 3.3016 3.7321 3.7321 3.8629 3.8629 4.1564 4.1564 4.3799 4.3799 4.8644 4.8644 5.1224 5.1224 5.4609 5.4609 5.7047 5.7047 6.1629 6.1629 6.3462 6.3462 6.5743 6.5743 6.7477 6.7477 7.6510 7.6510 7.8218 7.8218 8.5376 8.5376 8.7257 8.7257 10.3738 10.3738 10.5340 10.5340 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 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 0.3422-0.0000 ( 7503 PWs) bands (ev): -5.6671 -5.6671 -5.5168 -5.5168 -4.9013 -4.9013 -4.7872 -4.7872 -4.3794 -4.3794 -4.2982 -4.2982 0.6326 0.6326 0.6644 0.6644 1.1538 1.1538 1.2210 1.2210 1.6277 1.6277 1.8171 1.8171 2.1116 2.1116 2.3427 2.3427 2.7254 2.7254 2.9125 2.9125 3.0600 3.0600 3.2458 3.2458 3.5125 3.5125 3.7705 3.7705 4.2130 4.2130 4.6228 4.6228 4.9004 4.9004 5.0633 5.0633 5.3815 5.3815 5.8326 5.8326 6.1147 6.1147 6.1547 6.1547 6.4563 6.4563 6.7865 6.7865 7.8688 7.8688 8.0209 8.0209 8.7219 8.7219 9.0510 9.0510 10.4140 10.4140 10.8271 10.8272 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 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 0.3422 0.1075 ( 7503 PWs) bands (ev): -5.6350 -5.6350 -5.5610 -5.5610 -4.8645 -4.8645 -4.8086 -4.8086 -4.3610 -4.3610 -4.3201 -4.3201 0.6391 0.6391 0.6551 0.6551 1.1566 1.1566 1.1898 1.1898 1.6857 1.6857 1.7751 1.7751 2.1804 2.1804 2.3265 2.3265 2.7516 2.7516 2.8887 2.8887 3.0738 3.0738 3.2020 3.2020 3.4837 3.4837 3.6455 3.6455 4.3489 4.3489 4.6327 4.6327 4.9073 4.9073 5.1443 5.1443 5.4921 5.4921 5.7894 5.7894 6.0322 6.0322 6.1752 6.1752 6.3554 6.3554 6.6115 6.6115 8.0224 8.0224 8.0873 8.0873 8.7851 8.7851 8.9654 8.9654 10.4671 10.4671 10.6182 10.6182 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 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 = 0.3333-0.0000-0.0000 ( 7522 PWs) bands (ev): -5.9418 -5.9418 -5.7942 -5.7942 -4.8884 -4.8884 -4.7054 -4.7054 -3.5207 -3.5207 -3.5063 -3.5063 0.7606 0.7606 0.8581 0.8581 1.1700 1.1700 1.2179 1.2179 1.7253 1.7253 1.9226 1.9226 2.0566 2.0566 2.0677 2.0677 2.7365 2.7365 2.7711 2.7711 2.9272 2.9272 3.4309 3.4309 3.5589 3.5589 3.8067 3.8067 4.1261 4.1261 4.2246 4.2246 4.4098 4.4098 5.0474 5.0474 5.1409 5.1409 5.3275 5.3275 5.6096 5.6096 5.8063 5.8063 6.1518 6.1518 6.9132 6.9132 7.2380 7.2380 7.5905 7.5905 8.3353 8.3353 8.7721 8.7721 10.1546 10.1546 10.2037 10.2037 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1075 ( 7518 PWs) bands (ev): -5.9095 -5.9095 -5.8365 -5.8365 -4.8364 -4.8364 -4.7456 -4.7456 -3.5188 -3.5188 -3.5114 -3.5114 0.7812 0.7812 0.8324 0.8324 1.1848 1.1848 1.2103 1.2103 1.7537 1.7537 1.8982 1.8982 2.0435 2.0435 2.0855 2.0855 2.7781 2.7781 2.8016 2.8016 2.9360 2.9360 3.2254 3.2254 3.5826 3.5826 3.7370 3.7370 4.0964 4.0964 4.2470 4.2470 4.7486 4.7486 4.9763 4.9763 5.1304 5.1304 5.3991 5.3991 5.6332 5.6332 5.8287 5.8287 6.1224 6.1224 6.3775 6.3775 7.5253 7.5253 7.6152 7.6152 8.4486 8.4486 8.6669 8.6669 10.1514 10.1514 10.2581 10.2581 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 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 0.1711-0.0000 ( 7512 PWs) bands (ev): -5.8042 -5.8042 -5.6707 -5.6707 -4.8360 -4.8360 -4.7005 -4.7005 -3.6795 -3.6795 -3.6390 -3.6390 0.9263 0.9263 0.9502 0.9502 1.1121 1.1121 1.1509 1.1509 1.6783 1.6783 1.7753 1.7753 1.9641 1.9641 2.0792 2.0792 2.5296 2.5296 2.7832 2.7832 3.1103 3.1103 3.3985 3.3985 3.5700 3.5700 3.6298 3.6298 3.8321 3.8321 4.2139 4.2139 4.2686 4.2686 4.8175 4.8175 4.9946 4.9946 5.3491 5.3491 5.5843 5.5843 5.8565 5.8565 5.9438 5.9438 6.4817 6.4817 7.7813 7.7813 7.9687 7.9687 8.3809 8.3809 8.7989 8.7989 9.7142 9.7142 10.4222 10.4222 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 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 0.1711 0.1075 ( 7506 PWs) bands (ev): -5.7747 -5.7747 -5.7086 -5.7086 -4.7965 -4.7965 -4.7293 -4.7293 -3.6710 -3.6710 -3.6507 -3.6507 0.9250 0.9250 0.9471 0.9471 1.1202 1.1202 1.1438 1.1438 1.6851 1.6851 1.7670 1.7670 1.9964 1.9964 2.0595 2.0595 2.5862 2.5862 2.7377 2.7377 3.1475 3.1475 3.3008 3.3008 3.5371 3.5371 3.6611 3.6611 3.9165 3.9165 4.0661 4.0661 4.3718 4.3718 4.6575 4.6575 5.1894 5.1894 5.4114 5.4114 5.5710 5.5710 5.7761 5.7761 6.0348 6.0348 6.4256 6.4256 7.7147 7.7147 7.8812 7.8812 8.4778 8.4778 8.7032 8.7032 10.0041 10.0041 10.2826 10.2826 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 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 0.3422-0.0000 ( 7524 PWs) bands (ev): -5.5055 -5.5055 -5.4172 -5.4172 -4.7463 -4.7463 -4.7116 -4.7116 -4.0084 -4.0084 -3.9168 -3.9168 0.9362 0.9362 0.9599 0.9599 1.2239 1.2239 1.3318 1.3318 1.6362 1.6362 1.7479 1.7479 1.8280 1.8280 1.9760 1.9760 2.4569 2.4569 2.7090 2.7090 2.9949 2.9949 3.1210 3.1210 3.5957 3.5957 3.7344 3.7344 3.7716 3.7716 3.9600 3.9600 4.0873 4.0873 4.5916 4.5916 4.7526 4.7526 4.8219 4.8219 5.2355 5.2355 5.7932 5.7932 5.9799 5.9799 6.3979 6.3979 8.1446 8.1446 8.2364 8.2364 8.4862 8.4862 8.8241 8.8241 9.9504 9.9504 10.6119 10.6119 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 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 0.3422 0.1075 ( 7502 PWs) bands (ev): -5.4851 -5.4851 -5.4411 -5.4411 -4.7358 -4.7358 -4.7186 -4.7186 -3.9856 -3.9856 -3.9398 -3.9398 0.9385 0.9385 0.9538 0.9538 1.2505 1.2505 1.3044 1.3044 1.6570 1.6570 1.7214 1.7214 1.8640 1.8640 1.9506 1.9506 2.5321 2.5321 2.6765 2.6765 2.9775 2.9775 3.0845 3.0845 3.5108 3.5108 3.6650 3.6650 3.7851 3.7851 3.9211 3.9211 4.3012 4.3012 4.5260 4.5260 4.7426 4.7426 4.9344 4.9344 5.4472 5.4472 5.6862 5.6862 5.8988 5.8988 6.2175 6.2175 8.1570 8.1570 8.2486 8.2486 8.6347 8.6347 8.8742 8.8742 9.8969 9.8969 10.2572 10.2572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7540 PWs) bands (ev): -5.6408 -5.6408 -5.5771 -5.5771 -4.7765 -4.7765 -4.7277 -4.7277 -3.6862 -3.6862 -3.5485 -3.5485 0.1719 0.1719 0.3936 0.3936 1.2748 1.2748 1.4849 1.4849 1.8469 1.8469 2.0021 2.0021 2.5008 2.5008 2.7366 2.7366 2.7414 2.7414 3.0331 3.0331 3.1628 3.1628 3.1760 3.1760 3.1916 3.1916 3.3212 3.3212 3.6919 3.6919 3.7160 3.7160 4.2545 4.2545 4.6292 4.6292 4.9772 4.9772 5.3286 5.3286 5.7363 5.7363 5.8473 5.8473 5.9782 5.9782 6.9376 6.9376 7.2330 7.2330 7.3704 7.3704 8.5854 8.5854 8.9750 8.9750 9.8003 9.8003 9.9266 9.9266 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 0.9998 0.9998 0.1574 0.1574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1075 ( 7532 PWs) bands (ev): -5.6255 -5.6255 -5.5937 -5.5937 -4.7645 -4.7645 -4.7402 -4.7402 -3.6514 -3.6514 -3.5826 -3.5826 0.2288 0.2288 0.3400 0.3400 1.3193 1.3193 1.4237 1.4237 1.8725 1.8725 1.9516 1.9516 2.5178 2.5178 2.5924 2.5924 2.9436 2.9436 3.0343 3.0343 3.1296 3.1296 3.1745 3.1745 3.1937 3.1937 3.2414 3.2414 3.7574 3.7574 4.0075 4.0075 4.1630 4.1630 4.2575 4.2575 5.2391 5.2391 5.3294 5.3294 5.6908 5.6908 5.7998 5.7998 6.1799 6.1799 6.6358 6.6358 7.2833 7.2833 7.3552 7.3552 8.6539 8.6539 8.8506 8.8506 9.8351 9.8351 9.9002 9.9002 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 0.9912 0.9912 0.3634 0.3634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1711 0.0000 ( 7508 PWs) bands (ev): -5.5668 -5.5668 -5.5061 -5.5061 -4.7398 -4.7398 -4.6984 -4.6984 -3.7091 -3.7091 -3.5831 -3.5831 0.3969 0.3969 0.5291 0.5291 1.3133 1.3133 1.4450 1.4450 1.6849 1.6849 1.7992 1.7992 2.1856 2.1856 2.5941 2.5941 2.7156 2.7156 2.8122 2.8122 2.8836 2.8836 3.2463 3.2463 3.4156 3.4156 3.4347 3.4347 3.7159 3.7159 3.7887 3.7887 3.8689 3.8689 4.7107 4.7107 4.7843 4.7843 5.0359 5.0359 5.2546 5.2546 5.4887 5.4887 6.0849 6.0849 6.7953 6.7953 7.6753 7.6753 7.8554 7.8554 8.5727 8.5727 8.9266 8.9266 9.1455 9.1455 10.2260 10.2260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1711 0.1075 ( 7510 PWs) bands (ev): -5.5522 -5.5522 -5.5219 -5.5219 -4.7296 -4.7296 -4.7089 -4.7089 -3.6772 -3.6772 -3.6143 -3.6143 0.4317 0.4317 0.4977 0.4977 1.3537 1.3537 1.4219 1.4219 1.6987 1.6987 1.7529 1.7529 2.2652 2.2652 2.4614 2.4614 2.7333 2.7333 2.7762 2.7762 2.9402 2.9402 3.1505 3.1505 3.3973 3.3973 3.4465 3.4465 3.7910 3.7910 3.8649 3.8649 3.9567 3.9567 4.4141 4.4141 4.9247 4.9247 5.1198 5.1198 5.3873 5.3873 5.6753 5.6753 5.9260 5.9260 6.3467 6.3467 7.7792 7.7792 7.8960 7.8960 8.6234 8.6234 8.8288 8.8288 9.5707 9.5707 10.0901 10.0901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3422 0.0000 ( 7518 PWs) bands (ev): -5.4324 -5.4324 -5.3777 -5.3777 -4.6786 -4.6786 -4.6497 -4.6497 -3.7645 -3.7645 -3.6561 -3.6561 0.7926 0.7926 0.8711 0.8711 1.0775 1.0775 1.1812 1.1812 1.7080 1.7080 1.8535 1.8535 2.1971 2.1971 2.3806 2.3806 2.4494 2.4494 2.5520 2.5520 2.7926 2.7926 2.9525 2.9525 3.0749 3.0749 3.2939 3.2939 3.4015 3.4015 3.7695 3.7695 4.0338 4.0338 4.4206 4.4206 4.5655 4.5655 4.8412 4.8412 5.1548 5.1548 5.3676 5.3676 5.7709 5.7709 6.2623 6.2623 8.0978 8.0978 8.2013 8.2013 8.7504 8.7504 8.9742 8.9742 9.4555 9.4555 10.4615 10.4615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3422 0.1075 ( 7512 PWs) bands (ev): -5.4192 -5.4192 -5.3920 -5.3920 -4.6714 -4.6714 -4.6570 -4.6570 -3.7371 -3.7371 -3.6829 -3.6829 0.8095 0.8095 0.8484 0.8484 1.1037 1.1037 1.1554 1.1554 1.7442 1.7442 1.8170 1.8170 2.2414 2.2414 2.3717 2.3717 2.5389 2.5389 2.5714 2.5714 2.7451 2.7451 2.8537 2.8537 3.0837 3.0837 3.1944 3.1944 3.4400 3.4400 3.6190 3.6190 4.2822 4.2822 4.4172 4.4172 4.6751 4.6751 4.7632 4.7632 5.0337 5.0337 5.3341 5.3341 5.9033 5.9033 6.3377 6.3377 7.8659 7.8659 8.2325 8.2325 8.8007 8.8007 9.1290 9.1290 9.3932 9.3932 9.8816 9.8816 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 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 7.3476 ev ! total energy = -351.20282162 Ry Harris-Foulkes estimate = -351.20282163 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.02136513 Ry hartree contribution = 54.59235395 Ry xc contribution = -161.43120298 Ry ewald contribution = -212.34251155 Ry smearing contrib. (-TS) = -0.00009591 Ry convergence has been achieved in 10 iterations Writing output data file Te2AuI.save init_run : 2.47s CPU 2.65s WALL ( 1 calls) electrons : 68.67s CPU 69.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 1.99s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 56.57s CPU 57.47s WALL ( 11 calls) sum_band : 10.11s CPU 10.27s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.94s CPU 1.98s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 552 calls) cegterg : 54.22s CPU 54.95s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.33s CPU 2.33s WALL ( 264 calls) addusdens : 1.56s CPU 1.56s WALL ( 11 calls) Called by *egterg: h_psi : 34.20s CPU 34.81s WALL ( 1060 calls) s_psi : 4.07s CPU 4.16s WALL ( 1060 calls) g_psi : 0.07s CPU 0.05s WALL ( 772 calls) cdiaghg : 12.84s CPU 12.90s WALL ( 1012 calls) cegterg:over : 1.87s CPU 1.92s WALL ( 772 calls) cegterg:upda : 1.22s CPU 1.23s WALL ( 772 calls) cegterg:last : 0.57s CPU 0.56s WALL ( 285 calls) cdiaghg:chol : 0.63s CPU 0.59s WALL ( 1012 calls) cdiaghg:inve : 0.29s CPU 0.37s WALL ( 1012 calls) cdiaghg:para : 0.77s CPU 0.73s WALL ( 2024 calls) Called by h_psi: h_psi:vloc : 27.79s CPU 28.43s WALL ( 1060 calls) h_psi:vnl : 6.34s CPU 6.32s WALL ( 1060 calls) add_vuspsi : 3.45s CPU 3.40s WALL ( 1060 calls) General routines calbec : 3.86s CPU 3.91s WALL ( 1324 calls) fft : 0.27s CPU 0.25s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 30.68s CPU 31.34s WALL ( 258416 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 21.54s CPU 22.13s WALL ( 258839 calls) PWSCF : 1m17.03s CPU 1m21.33s WALL This run was terminated on: 20: 6:59 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=