Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 0:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 68 19 2875 1720 267 Max 96 69 20 2878 1745 270 Sum 3433 2449 697 103525 62303 9653 bravais-lattice index = 14 lattice parameter (alat) = 11.6165 a.u. unit-cell volume = 1071.4607 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 11.616524 celldm(2)= 1.000000 celldm(3)= 0.683514 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 0.683514 ) 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 1.463027 ) 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] 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 [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2438378), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4876756), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7315134), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2438378), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4876756), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7315134), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2438378), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4876756), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7315134), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.2500000 0.2438378), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.4876756), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 -0.7315134), wk = 0.0208333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2438378), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4876756), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7315134), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2438378), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4876756), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7315134), wk = 0.0104167 k( 25) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.2500000 0.2500000 -0.2438378), wk = 0.0416667 k( 27) = ( -0.2500000 0.2500000 -0.4876756), wk = 0.0416667 k( 28) = ( -0.2500000 0.2500000 0.7315134), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 25) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.2500000 0.2500000 -0.1666667), wk = 0.0416667 k( 27) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 28) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0208333 Dense grid: 103525 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 62303 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 446, 70) NL pseudopotentials 0.69 Mb ( 223, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2877) G-vector shells 0.01 Mb ( 1300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 446, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 57.99882, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.1 secs total energy = -564.38716617 Ry Harris-Foulkes estimate = -564.78554539 Ry estimated scf accuracy < 0.50105860 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 26.5 secs total energy = -564.15776329 Ry Harris-Foulkes estimate = -565.44542196 Ry estimated scf accuracy < 4.37966563 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 2.6 total cpu time spent up to now is 34.4 secs total energy = -564.69919407 Ry Harris-Foulkes estimate = -564.69968031 Ry estimated scf accuracy < 0.00300110 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 4.7 total cpu time spent up to now is 44.5 secs total energy = -564.70008120 Ry Harris-Foulkes estimate = -564.70070161 Ry estimated scf accuracy < 0.00101558 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 5.0 total cpu time spent up to now is 53.3 secs total energy = -564.69926390 Ry Harris-Foulkes estimate = -564.70207441 Ry estimated scf accuracy < 0.01803362 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.4 total cpu time spent up to now is 61.1 secs total energy = -564.70061036 Ry Harris-Foulkes estimate = -564.70061301 Ry estimated scf accuracy < 0.00001307 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.9 total cpu time spent up to now is 68.8 secs total energy = -564.70061413 Ry Harris-Foulkes estimate = -564.70061430 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.1 total cpu time spent up to now is 76.1 secs total energy = -564.70061421 Ry Harris-Foulkes estimate = -564.70061433 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-10, avg # of iterations = 1.7 total cpu time spent up to now is 82.1 secs total energy = -564.70061427 Ry Harris-Foulkes estimate = -564.70061428 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.1 total cpu time spent up to now is 88.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7779 PWs) bands (ev): -82.3022 -82.3022 -82.3020 -82.3020 -49.1733 -49.1733 -49.1729 -49.1729 -35.7316 -35.7316 -35.7310 -35.7310 -35.6310 -35.6310 -35.6303 -35.6303 -3.6370 -3.6370 -1.6780 -1.6780 -1.3465 -1.3465 -1.2484 -1.2484 2.5601 2.5601 3.9830 3.9830 4.4625 4.4625 4.9208 4.9208 5.0276 5.0276 6.1155 6.1155 6.5330 6.5330 6.6096 6.6096 6.7225 6.7225 6.9623 6.9623 7.0239 7.0239 7.3126 7.3126 7.4675 7.4675 8.9082 8.9082 9.0359 9.0359 9.3984 9.3984 10.2724 10.2724 10.3578 10.3578 10.7383 10.7383 11.6332 11.6332 12.3996 12.3996 12.6428 12.6428 13.6401 13.6401 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 0.0000 0.0000 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 0.2438 ( 7755 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1733 -49.1733 -49.1730 -49.1730 -35.7322 -35.7322 -35.7316 -35.7316 -35.6311 -35.6311 -35.6304 -35.6304 -3.4335 -3.4335 -1.6294 -1.6294 -1.3462 -1.3462 -1.2658 -1.2658 2.6814 2.6814 4.1029 4.1029 4.6427 4.6427 4.8917 4.8917 4.9249 4.9249 5.4190 5.4190 6.3615 6.3615 6.6080 6.6080 6.8872 6.8872 6.8913 6.8913 7.0709 7.0709 7.1960 7.1960 7.5887 7.5887 8.1990 8.1990 9.2962 9.2962 9.5655 9.5655 9.8024 9.8024 9.8659 9.8659 10.4365 10.4365 11.4389 11.4389 11.7287 11.7287 11.7928 11.7928 12.8850 12.8850 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 0.0043 0.0043 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 0.4877 ( 7767 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1732 -49.1732 -35.7335 -35.7335 -35.7331 -35.7331 -35.6312 -35.6312 -35.6308 -35.6308 -2.8776 -2.8776 -1.6878 -1.6878 -1.3483 -1.3483 -1.3066 -1.3066 3.0627 3.0627 4.3314 4.3314 4.6197 4.6197 4.9136 4.9136 4.9397 4.9397 5.2134 5.2134 5.4997 5.4997 6.1503 6.1503 6.4213 6.4213 6.9106 6.9106 7.2506 7.2506 7.2724 7.2724 7.5088 7.5088 7.5206 7.5206 9.0239 9.0239 9.0839 9.0839 9.6514 9.6514 9.8538 9.8538 10.1628 10.1628 10.7830 10.7830 11.1319 11.1319 11.3232 11.3232 12.8009 12.8009 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 0.9965 0.9965 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7315 ( 7812 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1736 -49.1736 -49.1735 -49.1735 -35.7340 -35.7340 -35.7340 -35.7340 -35.6311 -35.6311 -35.6311 -35.6311 -2.1679 -2.1679 -2.1679 -2.1679 -1.3410 -1.3410 -1.3410 -1.3410 3.9088 3.9088 3.9088 3.9088 4.5012 4.5012 4.5012 4.5012 5.0772 5.0772 5.0773 5.0773 5.9394 5.9394 5.9394 5.9394 6.2225 6.2225 6.2225 6.2225 7.2113 7.2113 7.2114 7.2114 7.4325 7.4325 7.4326 7.4326 8.9010 8.9010 8.9011 8.9011 9.9326 9.9326 9.9326 9.9326 10.3178 10.3178 10.3179 10.3179 10.9026 10.9026 10.9026 10.9026 13.2896 13.2896 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 0.0000 0.0000 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 0.2500-0.0000 ( 7790 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1733 -49.1733 -49.1730 -49.1730 -35.7315 -35.7315 -35.7311 -35.7311 -35.6309 -35.6309 -35.6304 -35.6304 -3.4390 -3.4390 -2.1304 -2.1304 -1.3056 -1.3056 -1.2534 -1.2534 3.0848 3.0848 4.0654 4.0654 4.8081 4.8081 4.9554 4.9554 5.0263 5.0263 5.7292 5.7292 5.9312 5.9312 6.3580 6.3580 6.7941 6.7941 6.8949 6.8949 7.3563 7.3563 7.5789 7.5789 7.6930 7.6930 8.4590 8.4590 9.0900 9.0900 9.2934 9.2934 9.5947 9.5947 9.9069 9.9069 11.1858 11.1858 12.1362 12.1362 12.3853 12.3853 12.5664 12.5664 13.2426 13.2426 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2438 ( 7780 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1734 -49.1734 -49.1731 -49.1731 -35.7322 -35.7322 -35.7317 -35.7317 -35.6310 -35.6310 -35.6305 -35.6305 -3.2423 -3.2423 -2.0082 -2.0082 -1.3349 -1.3349 -1.2904 -1.2904 3.2104 3.2104 4.2188 4.2188 4.7193 4.7193 4.8787 4.8787 5.1868 5.1868 5.3380 5.3380 6.0470 6.0470 6.1887 6.1887 6.3451 6.3451 6.8151 6.8151 7.0240 7.0240 7.3801 7.3801 7.9044 7.9044 8.3601 8.3601 9.1364 9.1364 9.3064 9.3064 9.5561 9.5561 9.9041 9.9041 10.8401 10.8401 11.1111 11.1111 11.7342 11.7342 12.6013 12.6013 13.3394 13.3394 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 0.0000 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 0.2500 0.4877 ( 7769 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1732 -49.1732 -35.7335 -35.7335 -35.7331 -35.7331 -35.6312 -35.6312 -35.6308 -35.6308 -2.7127 -2.7127 -1.7777 -1.7777 -1.4846 -1.4846 -1.3639 -1.3639 3.3928 3.3928 4.4735 4.4735 4.5159 4.5159 4.7024 4.7024 5.0180 5.0180 5.1082 5.1082 5.6972 5.6972 6.1813 6.1813 6.4603 6.4603 6.6210 6.6210 6.7817 6.7817 7.1776 7.1776 7.6903 7.6903 7.7817 7.7817 8.9507 8.9507 9.0717 9.0717 9.6384 9.6384 9.8108 9.8108 10.0019 10.0019 10.1265 10.1265 11.7455 11.7455 12.5193 12.5193 13.5623 13.5623 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 0.9986 0.9986 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7315 ( 7772 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1734 -49.1734 -35.7341 -35.7341 -35.7338 -35.7338 -35.6313 -35.6313 -35.6309 -35.6309 -2.0755 -2.0755 -2.0485 -2.0485 -1.4787 -1.4787 -1.4559 -1.4559 3.6891 3.6891 3.7401 3.7401 4.5744 4.5744 4.5930 4.5930 5.2797 5.2797 5.3586 5.3586 5.7907 5.7907 5.9955 5.9955 6.4941 6.4941 6.5566 6.5566 6.7324 6.7324 6.9603 6.9603 7.3430 7.3430 7.4904 7.4904 8.7807 8.7807 8.9530 8.9530 9.5583 9.5583 9.5792 9.5792 9.8730 9.8730 9.9890 9.9890 12.0885 12.0885 12.1533 12.1533 14.0994 14.0994 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 k = 0.0000-0.5000 0.0000 ( 7832 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1733 -49.1733 -49.1732 -49.1732 -35.7314 -35.7314 -35.7313 -35.7313 -35.6307 -35.6307 -35.6307 -35.6307 -2.8825 -2.8825 -2.8825 -2.8825 -1.2743 -1.2743 -1.2743 -1.2743 3.8815 3.8815 3.8815 3.8815 4.9928 4.9928 4.9928 4.9928 5.4500 5.4500 5.4500 5.4500 5.8907 5.8907 5.8907 5.8907 6.5022 6.5022 6.5022 6.5022 7.5646 7.5646 7.5646 7.5646 8.3763 8.3763 8.3764 8.3764 8.8585 8.8585 8.8585 8.8585 9.3413 9.3413 9.3413 9.3413 12.1089 12.1089 12.1089 12.1089 12.3802 12.3802 12.3802 12.3802 13.8068 13.8068 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 k = 0.0000-0.5000 0.2438 ( 7822 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1734 -49.1734 -49.1733 -49.1733 -35.7321 -35.7321 -35.7319 -35.7319 -35.6309 -35.6309 -35.6307 -35.6307 -2.7136 -2.7136 -2.7043 -2.7043 -1.3268 -1.3268 -1.3029 -1.3029 4.0718 4.0718 4.0989 4.0989 4.8558 4.8558 4.9141 4.9141 5.3023 5.3023 5.3835 5.3835 5.6559 5.6559 5.6579 5.6579 6.2927 6.2927 6.3947 6.3947 7.2615 7.2615 7.2854 7.2854 8.2793 8.2793 8.3251 8.3251 9.0224 9.0224 9.1264 9.1264 9.4296 9.4296 9.5750 9.5750 11.0502 11.0502 11.1319 11.1319 12.4863 12.4863 12.5413 12.5413 14.3125 14.3125 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 k = 0.0000-0.5000 0.4877 ( 7754 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1734 -49.1734 -49.1733 -49.1733 -35.7334 -35.7334 -35.7331 -35.7331 -35.6312 -35.6312 -35.6307 -35.6307 -2.2802 -2.2802 -2.2562 -2.2562 -1.4715 -1.4715 -1.4388 -1.4388 4.0347 4.0347 4.0923 4.0923 4.6156 4.6156 4.6193 4.6193 5.0319 5.0319 5.0725 5.0725 5.7261 5.7261 5.8560 5.8560 6.4659 6.4659 6.5021 6.5021 6.9776 6.9776 7.0993 7.0993 7.7568 7.7568 7.9110 7.9110 8.7560 8.7560 8.8443 8.8443 9.7154 9.7154 9.7738 9.7738 9.8583 9.8583 9.9787 9.9787 12.9328 12.9328 12.9708 12.9708 15.1634 15.1634 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 0.7195 0.7195 0.0340 0.0340 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7315 ( 7756 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1733 -49.1733 -35.7342 -35.7342 -35.7337 -35.7337 -35.6313 -35.6313 -35.6308 -35.6308 -1.8865 -1.8865 -1.8195 -1.8195 -1.6977 -1.6977 -1.6958 -1.6958 3.5195 3.5195 3.5640 3.5640 4.8364 4.8364 4.8762 4.8762 5.3473 5.3473 5.3812 5.3812 5.7656 5.7656 6.0242 6.0242 6.1853 6.1853 6.5816 6.5816 6.8345 6.8345 6.9366 6.9366 7.2688 7.2688 7.6326 7.6326 8.7153 8.7153 8.9687 8.9687 9.1966 9.1966 9.2099 9.2099 9.8199 9.8199 9.9816 9.9816 13.2723 13.2723 13.2967 13.2967 15.2567 15.2568 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 7792 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1733 -49.1733 -49.1730 -49.1730 -35.7315 -35.7315 -35.7311 -35.7311 -35.6309 -35.6309 -35.6305 -35.6305 -3.2659 -3.2659 -2.3003 -2.3003 -1.4257 -1.4257 -1.2841 -1.2841 3.2565 3.2565 4.0543 4.0543 4.9176 4.9176 5.0055 5.0055 5.0970 5.0970 5.5187 5.5187 6.1681 6.1681 6.4897 6.4897 6.8198 6.8198 7.1714 7.1714 7.3426 7.3426 7.4658 7.4658 7.6933 7.6933 8.0952 8.0952 8.7147 8.7147 9.1249 9.1249 9.9994 9.9994 10.1328 10.1328 10.3760 10.3760 12.0798 12.0798 12.3519 12.3519 12.5655 12.5655 13.1372 13.1372 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 0.0000 0.0000 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 = 0.2500 0.2500 0.2438 ( 7797 PWs) bands (ev): -82.3022 -82.3022 -82.3020 -82.3020 -49.1734 -49.1734 -49.1732 -49.1732 -35.7321 -35.7321 -35.7318 -35.7318 -35.6310 -35.6310 -35.6306 -35.6306 -3.0761 -3.0761 -2.1635 -2.1635 -1.4237 -1.4237 -1.3298 -1.3298 3.3314 3.3314 4.2352 4.2352 4.6525 4.6525 4.8773 4.8773 5.3199 5.3199 5.4729 5.4729 5.8285 5.8285 6.2432 6.2432 6.4731 6.4731 6.8440 6.8440 7.1575 7.1575 7.5961 7.5961 7.7571 7.7571 8.2634 8.2634 8.7730 8.7730 8.9350 8.9350 9.7625 9.7625 10.0984 10.0984 10.5784 10.5784 11.1212 11.1212 11.9399 11.9399 12.8356 12.8356 13.6645 13.6645 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 0.0746 0.0746 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 = 0.2500 0.2500 0.4877 ( 7790 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1733 -49.1733 -35.7335 -35.7335 -35.7332 -35.7332 -35.6312 -35.6312 -35.6308 -35.6308 -2.5750 -2.5750 -1.8791 -1.8791 -1.5009 -1.5009 -1.4163 -1.4163 3.3414 3.3414 4.3999 4.3999 4.4863 4.4863 4.5463 4.5463 4.9153 4.9153 5.2079 5.2079 5.9404 5.9404 6.1188 6.1188 6.3193 6.3193 6.7323 6.7323 6.9380 6.9380 7.4657 7.4657 7.5662 7.5662 7.8910 7.8910 8.8851 8.8851 9.1775 9.1775 9.4054 9.4054 9.7127 9.7127 9.9708 9.9708 10.8523 10.8523 11.4548 11.4548 12.6826 12.6826 14.2399 14.2399 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 0.7589 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7315 ( 7776 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1734 -49.1734 -35.7341 -35.7341 -35.7338 -35.7338 -35.6313 -35.6313 -35.6309 -35.6309 -2.0659 -2.0659 -1.8959 -1.8959 -1.6488 -1.6488 -1.4178 -1.4178 3.3062 3.3062 3.7876 3.7876 4.4331 4.4331 4.5719 4.5719 4.9821 4.9821 5.6705 5.6705 5.8874 5.8874 6.0161 6.0161 6.4879 6.4879 6.6233 6.6233 6.8250 6.8250 7.1791 7.1791 7.4124 7.4124 7.5544 7.5544 8.8376 8.8376 9.0647 9.0647 9.3356 9.3356 9.6812 9.6812 10.0791 10.0791 10.7684 10.7684 11.0526 11.0526 12.4586 12.4586 14.3726 14.3726 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 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 7800 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1732 -49.1732 -49.1731 -49.1731 -35.7314 -35.7314 -35.7313 -35.7313 -35.6307 -35.6307 -35.6306 -35.6306 -2.8044 -2.8044 -2.8044 -2.8044 -1.4001 -1.4001 -1.4001 -1.4001 3.6316 3.6316 3.6316 3.6316 4.9476 4.9476 4.9476 4.9476 5.7471 5.7471 5.7471 5.7471 6.3672 6.3672 6.3673 6.3673 6.7246 6.7246 6.7246 6.7246 7.4872 7.4872 7.4873 7.4873 8.0151 8.0151 8.0151 8.0151 8.4629 8.4629 8.4630 8.4630 9.9182 9.9182 9.9182 9.9182 11.3378 11.3378 11.3379 11.3379 12.2192 12.2192 12.2192 12.2192 14.0111 14.0111 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 0.0000 0.0000 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 = 0.2500-0.5000 0.2438 ( 7794 PWs) bands (ev): -82.3022 -82.3022 -82.3020 -82.3020 -49.1733 -49.1733 -49.1732 -49.1732 -35.7321 -35.7321 -35.7319 -35.7319 -35.6309 -35.6309 -35.6307 -35.6307 -2.6393 -2.6393 -2.6328 -2.6328 -1.4225 -1.4225 -1.4058 -1.4058 3.7138 3.7138 3.7387 3.7387 4.7104 4.7104 4.7432 4.7432 5.7545 5.7545 5.7828 5.7828 6.0523 6.0523 6.1228 6.1228 6.4916 6.4916 6.6329 6.6329 7.2493 7.2493 7.2873 7.2873 7.9979 7.9979 8.0927 8.0927 8.6012 8.6012 8.6525 8.6525 9.8674 9.8674 9.9106 9.9106 11.1255 11.1255 11.1832 11.1832 12.0537 12.0537 12.1051 12.1051 14.4428 14.4428 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 0.0000 0.0000 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 = 0.2500-0.5000 0.4877 ( 7782 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1734 -49.1734 -49.1733 -49.1733 -35.7334 -35.7334 -35.7332 -35.7332 -35.6311 -35.6311 -35.6308 -35.6308 -2.2333 -2.2333 -2.2163 -2.2163 -1.4892 -1.4892 -1.4653 -1.4653 3.6319 3.6319 3.6880 3.6880 4.4387 4.4387 4.4651 4.4651 5.1959 5.1959 5.2450 5.2450 6.0108 6.0108 6.1465 6.1465 6.5758 6.5758 6.6272 6.6272 7.1993 7.1993 7.2787 7.2787 7.6904 7.6904 7.9270 7.9270 8.7877 8.7877 8.9364 8.9364 9.6205 9.6205 9.6935 9.6935 10.4519 10.4519 10.4836 10.4836 12.3231 12.3231 12.4359 12.4359 14.2202 14.2202 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 0.9996 0.9996 0.9281 0.9281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7315 ( 7768 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1734 -49.1734 -35.7341 -35.7341 -35.7338 -35.7338 -35.6313 -35.6313 -35.6309 -35.6309 -1.9366 -1.9366 -1.9048 -1.9048 -1.5876 -1.5876 -1.5717 -1.5717 3.3119 3.3119 3.3602 3.3602 4.4709 4.4709 4.4858 4.4858 5.2223 5.2223 5.3483 5.3483 5.8043 5.8043 5.9667 5.9667 6.7205 6.7205 6.7448 6.7448 7.1568 7.1568 7.2047 7.2047 7.4325 7.4325 7.7416 7.7416 8.9231 8.9231 9.1899 9.1899 9.6994 9.6994 9.7077 9.7077 9.9291 9.9291 9.9326 9.9326 12.5765 12.5765 12.6854 12.6854 13.9797 13.9798 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 0.8928 0.8928 0.8194 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7792 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1732 -49.1732 -49.1731 -49.1731 -35.7313 -35.7313 -35.7313 -35.7313 -35.6307 -35.6307 -35.6306 -35.6306 -2.7112 -2.7112 -2.7112 -2.7112 -1.5402 -1.5402 -1.5401 -1.5401 3.4565 3.4565 3.4565 3.4565 4.9077 4.9077 4.9077 4.9077 6.1647 6.1647 6.1647 6.1647 6.6708 6.6708 6.6708 6.6708 6.9227 6.9227 6.9228 6.9228 7.3463 7.3463 7.3463 7.3463 7.6263 7.6263 7.6263 7.6263 8.8214 8.8214 8.8214 8.8214 9.9872 9.9872 9.9873 9.9873 10.3318 10.3318 10.3318 10.3318 12.2768 12.2768 12.2768 12.2768 14.5363 14.5363 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 0.0000 0.0000 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 =-0.5000-0.5000 0.2438 ( 7836 PWs) bands (ev): -82.3022 -82.3022 -82.3021 -82.3021 -49.1734 -49.1734 -49.1733 -49.1733 -35.7320 -35.7320 -35.7320 -35.7320 -35.6309 -35.6309 -35.6308 -35.6308 -2.5494 -2.5494 -2.5494 -2.5494 -1.5275 -1.5275 -1.5274 -1.5274 3.4984 3.4984 3.4984 3.4984 4.6380 4.6380 4.6381 4.6381 6.0804 6.0804 6.0804 6.0804 6.3724 6.3724 6.3725 6.3725 6.7332 6.7332 6.7332 6.7332 7.4967 7.4967 7.4967 7.4967 7.7115 7.7115 7.7115 7.7115 8.5118 8.5118 8.5118 8.5118 10.0605 10.0605 10.0605 10.0605 10.7962 10.7962 10.7962 10.7962 11.8400 11.8400 11.8400 11.8400 14.4788 14.4788 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 0.0000 0.0000 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 =-0.5000-0.5000 0.4877 ( 7808 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1734 -49.1734 -35.7334 -35.7334 -35.7333 -35.7333 -35.6310 -35.6310 -35.6310 -35.6310 -2.1770 -2.1770 -2.1770 -2.1770 -1.5038 -1.5038 -1.5037 -1.5037 3.3744 3.3744 3.3744 3.3744 4.3621 4.3621 4.3621 4.3621 5.2619 5.2619 5.2619 5.2619 6.1673 6.1673 6.1673 6.1673 6.7305 6.7305 6.7305 6.7305 7.4575 7.4575 7.4575 7.4575 7.9754 7.9754 7.9754 7.9754 8.9172 8.9172 8.9172 8.9172 9.7263 9.7263 9.7263 9.7263 11.1169 11.1169 11.1169 11.1169 11.5393 11.5393 11.5393 11.5393 13.6860 13.6860 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 0.5362 0.5362 0.5358 0.5358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7315 ( 7744 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1734 -49.1734 -49.1733 -49.1733 -35.7340 -35.7340 -35.7339 -35.7339 -35.6311 -35.6311 -35.6310 -35.6310 -1.9562 -1.9562 -1.9562 -1.9562 -1.4927 -1.4927 -1.4926 -1.4926 3.1229 3.1229 3.1229 3.1229 4.3012 4.3012 4.3012 4.3012 5.0983 5.0983 5.0984 5.0984 6.0000 6.0000 6.0000 6.0000 6.8342 6.8342 6.8342 6.8342 7.3374 7.3374 7.3374 7.3374 7.8523 7.8523 7.8523 7.8523 9.4563 9.4563 9.4563 9.4563 9.7983 9.7983 9.7983 9.7983 11.0067 11.0067 11.0067 11.0067 11.2677 11.2677 11.2677 11.2677 13.3659 13.3659 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 0.0058 0.0058 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.0000 ( 7792 PWs) bands (ev): -82.3022 -82.3022 -82.3020 -82.3020 -49.1733 -49.1733 -49.1730 -49.1730 -35.7315 -35.7315 -35.7311 -35.7311 -35.6309 -35.6309 -35.6305 -35.6305 -3.2659 -3.2659 -2.3003 -2.3003 -1.4257 -1.4257 -1.2841 -1.2841 3.2565 3.2565 4.0543 4.0543 4.9176 4.9176 5.0055 5.0055 5.0970 5.0970 5.5188 5.5188 6.1681 6.1681 6.4897 6.4897 6.8198 6.8198 7.1714 7.1714 7.3426 7.3426 7.4658 7.4658 7.6933 7.6933 8.0952 8.0952 8.7147 8.7147 9.1249 9.1249 9.9994 9.9994 10.1328 10.1328 10.3760 10.3760 12.0798 12.0798 12.3519 12.3519 12.5655 12.5655 13.1373 13.1373 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 0.0000 0.0000 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 =-0.2500 0.2500-0.2438 ( 7797 PWs) bands (ev): -82.3022 -82.3022 -82.3020 -82.3020 -49.1734 -49.1734 -49.1732 -49.1732 -35.7321 -35.7321 -35.7318 -35.7318 -35.6310 -35.6310 -35.6306 -35.6306 -3.0761 -3.0761 -2.1635 -2.1635 -1.4237 -1.4237 -1.3298 -1.3298 3.3314 3.3314 4.2352 4.2352 4.6526 4.6526 4.8773 4.8773 5.3199 5.3199 5.4729 5.4729 5.8285 5.8285 6.2432 6.2432 6.4731 6.4731 6.8440 6.8440 7.1575 7.1575 7.5961 7.5961 7.7571 7.7571 8.2634 8.2634 8.7730 8.7730 8.9350 8.9350 9.7625 9.7625 10.0984 10.0984 10.5783 10.5783 11.1212 11.1212 11.9399 11.9399 12.8356 12.8356 13.6645 13.6645 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 0.0747 0.0747 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 =-0.2500 0.2500-0.4877 ( 7790 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1733 -49.1733 -35.7335 -35.7335 -35.7332 -35.7332 -35.6312 -35.6312 -35.6308 -35.6308 -2.5750 -2.5750 -1.8790 -1.8790 -1.5009 -1.5009 -1.4163 -1.4163 3.3413 3.3413 4.3999 4.3999 4.4863 4.4863 4.5463 4.5463 4.9153 4.9153 5.2079 5.2079 5.9404 5.9404 6.1188 6.1188 6.3193 6.3193 6.7324 6.7324 6.9380 6.9380 7.4657 7.4657 7.5662 7.5662 7.8910 7.8910 8.8851 8.8851 9.1775 9.1775 9.4054 9.4054 9.7127 9.7127 9.9708 9.9708 10.8522 10.8522 11.4548 11.4548 12.6826 12.6826 14.2400 14.2400 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 0.7590 0.7590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.7315 ( 7776 PWs) bands (ev): -82.3021 -82.3021 -82.3020 -82.3020 -49.1735 -49.1735 -49.1734 -49.1734 -35.7341 -35.7341 -35.7338 -35.7338 -35.6313 -35.6313 -35.6309 -35.6309 -2.0659 -2.0659 -1.8959 -1.8959 -1.6488 -1.6488 -1.4179 -1.4179 3.3062 3.3062 3.7876 3.7876 4.4331 4.4331 4.5719 4.5719 4.9821 4.9821 5.6705 5.6705 5.8874 5.8874 6.0161 6.0161 6.4879 6.4879 6.6233 6.6233 6.8250 6.8250 7.1791 7.1791 7.4124 7.4124 7.5544 7.5544 8.8376 8.8376 9.0647 9.0647 9.3356 9.3356 9.6812 9.6812 10.0791 10.0791 10.7684 10.7684 11.0526 11.0526 12.4586 12.4586 14.3726 14.3726 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 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7283 ev ! total energy = -564.70061428 Ry Harris-Foulkes estimate = -564.70061428 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -264.54375960 Ry hartree contribution = 151.55763827 Ry xc contribution = -142.85501752 Ry ewald contribution = -308.85908828 Ry smearing contrib. (-TS) = -0.00038715 Ry convergence has been achieved in 10 iterations Writing output data file Te2Ir.save init_run : 2.36s CPU 2.46s WALL ( 1 calls) electrons : 83.47s CPU 84.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.01s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.65s CPU 70.32s WALL ( 11 calls) sum_band : 12.50s CPU 12.60s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 1.24s CPU 1.29s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.28s WALL ( 644 calls) cegterg : 65.61s CPU 66.18s WALL ( 308 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.07s WALL ( 308 calls) addusdens : 0.88s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 47.24s CPU 47.81s WALL ( 1237 calls) s_psi : 3.08s CPU 3.03s WALL ( 1237 calls) g_psi : 0.10s CPU 0.10s WALL ( 901 calls) cdiaghg : 10.20s CPU 10.22s WALL ( 1181 calls) cegterg:over : 2.19s CPU 2.27s WALL ( 901 calls) cegterg:upda : 1.86s CPU 1.84s WALL ( 901 calls) cegterg:last : 0.66s CPU 0.66s WALL ( 308 calls) cdiaghg:chol : 0.70s CPU 0.61s WALL ( 1181 calls) cdiaghg:inve : 0.47s CPU 0.38s WALL ( 1181 calls) cdiaghg:para : 0.63s CPU 0.69s WALL ( 2362 calls) Called by h_psi: h_psi:vloc : 41.04s CPU 41.51s WALL ( 1237 calls) h_psi:vnl : 6.04s CPU 6.14s WALL ( 1237 calls) add_vuspsi : 3.23s CPU 3.31s WALL ( 1237 calls) General routines calbec : 3.90s CPU 3.84s WALL ( 1545 calls) fft : 0.13s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 45.90s CPU 46.31s WALL ( 273860 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 15.55s CPU 15.65s WALL ( 274283 calls) PWSCF : 1m30.18s CPU 1m32.21s WALL This run was terminated on: 20: 2:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=