Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:52 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 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 37 22 6 2151 998 160 Max 38 23 7 2160 1019 171 Sum 1353 805 241 77607 36327 5949 bravais-lattice index = 14 lattice parameter (alat) = 8.1088 a.u. unit-cell volume = 1107.3597 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 8.108814 celldm(2)= 1.000000 celldm(3)= 2.076905 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 2.076905 ) 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 0.481486 ) 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 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 Te 6.00 127.60000 Te( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 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 0.1604952), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1604952), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1604952), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1604952), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1604952), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1604952), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1604952), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1604952), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1604952), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1604952), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1604952), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1604952), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1604952), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1604952), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1604952), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1604952), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1604952), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1604952), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1604952), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1604952), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1604952), 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 = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 77607 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 36327 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 270, 56) NL pseudopotentials 0.42 Mb ( 135, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2160) G-vector shells 0.01 Mb ( 1018) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 270, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 204, 2, 56) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 45.99099, renormalised to 46.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 4.9 total cpu time spent up to now is 12.8 secs total energy = -281.66814974 Ry Harris-Foulkes estimate = -281.71177419 Ry estimated scf accuracy < 0.07766304 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 5.0 total cpu time spent up to now is 18.9 secs total energy = -281.63195770 Ry Harris-Foulkes estimate = -281.73737555 Ry estimated scf accuracy < 0.28140875 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.5 total cpu time spent up to now is 24.1 secs total energy = -281.69403016 Ry Harris-Foulkes estimate = -281.70195466 Ry estimated scf accuracy < 0.02381505 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 3.6 total cpu time spent up to now is 28.5 secs total energy = -281.69774589 Ry Harris-Foulkes estimate = -281.69849318 Ry estimated scf accuracy < 0.00191475 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 4.4 total cpu time spent up to now is 33.3 secs total energy = -281.69808375 Ry Harris-Foulkes estimate = -281.69811730 Ry estimated scf accuracy < 0.00009662 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 4.1 total cpu time spent up to now is 38.2 secs total energy = -281.69812159 Ry Harris-Foulkes estimate = -281.69812166 Ry estimated scf accuracy < 0.00000172 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 4.2 total cpu time spent up to now is 43.5 secs total energy = -281.69812230 Ry Harris-Foulkes estimate = -281.69812243 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-10, avg # of iterations = 2.2 total cpu time spent up to now is 47.2 secs total energy = -281.69812233 Ry Harris-Foulkes estimate = -281.69812235 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.9 total cpu time spent up to now is 51.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4541 PWs) bands (ev): -33.4844 -33.4844 -33.4837 -33.4837 -14.4694 -14.4694 -14.4591 -14.4591 -13.0562 -13.0562 -13.0307 -13.0307 -13.0113 -13.0113 -13.0070 -13.0070 -4.1659 -4.1659 -1.7628 -1.7628 -1.0439 -1.0439 0.7619 0.7619 4.5847 4.5847 4.6227 4.6227 5.1447 5.1447 6.0274 6.0274 7.2861 7.2861 7.6324 7.6324 7.7225 7.7225 8.4455 8.4455 9.1849 9.1849 9.3782 9.3782 9.6987 9.6987 10.4949 10.4950 10.6772 10.6772 10.9003 10.9003 11.4499 11.4499 11.6614 11.6614 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 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 0.1605 ( 4498 PWs) bands (ev): -33.4842 -33.4842 -33.4838 -33.4838 -14.4669 -14.4669 -14.4616 -14.4616 -13.0499 -13.0499 -13.0372 -13.0372 -13.0103 -13.0103 -13.0080 -13.0080 -4.1438 -4.1438 -1.9149 -1.9149 -0.8940 -0.8940 0.7621 0.7621 4.3732 4.3732 4.6214 4.6214 5.1421 5.1421 6.6069 6.6069 7.2930 7.2930 7.5800 7.5800 7.7060 7.7060 8.1760 8.1760 8.8580 8.8580 9.2371 9.2371 9.9732 9.9732 10.6859 10.6859 10.9851 10.9851 11.0708 11.0708 11.4979 11.4979 11.6065 11.6065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4556 PWs) bands (ev): -33.4838 -33.4838 -33.4832 -33.4832 -14.4721 -14.4721 -14.4632 -14.4632 -13.0566 -13.0566 -13.0355 -13.0355 -13.0183 -13.0183 -13.0137 -13.0137 -3.9600 -3.9600 -1.6314 -1.6314 -0.9676 -0.9676 0.1195 0.1195 4.5168 4.5168 4.9591 4.9591 5.5172 5.5172 6.1326 6.1326 6.9564 6.9564 7.1065 7.1065 7.5071 7.5071 8.1597 8.1597 8.6040 8.6040 9.3199 9.3199 10.1271 10.1271 10.4384 10.4384 10.5213 10.5213 10.9313 10.9313 11.4263 11.4263 11.7185 11.7185 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 0.5458 0.5458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1605 ( 4546 PWs) bands (ev): -33.4837 -33.4837 -33.4834 -33.4834 -14.4699 -14.4699 -14.4654 -14.4654 -13.0515 -13.0515 -13.0409 -13.0409 -13.0171 -13.0171 -13.0146 -13.0146 -3.9398 -3.9398 -1.7667 -1.7667 -0.8419 -0.8419 0.1180 0.1180 4.4716 4.4716 4.9549 4.9549 5.4776 5.4776 6.3039 6.3039 6.8305 6.8305 7.3890 7.3890 7.6715 7.6715 7.9417 7.9417 8.5348 8.5348 8.9884 8.9884 10.1058 10.1058 10.4764 10.4764 10.6243 10.6243 11.1170 11.1170 11.2412 11.2412 11.5883 11.5883 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 0.8521 0.8521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4556 PWs) bands (ev): -33.4826 -33.4826 -33.4823 -33.4823 -14.4772 -14.4772 -14.4722 -14.4722 -13.0647 -13.0647 -13.0556 -13.0556 -13.0229 -13.0229 -13.0171 -13.0171 -3.3559 -3.3559 -1.2968 -1.2968 -1.1862 -1.1862 -0.8142 -0.8142 4.3713 4.3713 5.4472 5.4472 5.7899 5.7899 6.4223 6.4223 6.6691 6.6691 7.0123 7.0123 7.4257 7.4257 7.5577 7.5577 7.8939 7.8939 8.5259 8.5259 9.0206 9.0206 9.2807 9.2807 11.4347 11.4347 11.5028 11.5028 11.6775 11.6775 11.9509 11.9509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1605 ( 4544 PWs) bands (ev): -33.4825 -33.4825 -33.4823 -33.4823 -14.4760 -14.4760 -14.4734 -14.4734 -13.0629 -13.0629 -13.0582 -13.0582 -13.0211 -13.0211 -13.0181 -13.0181 -3.3401 -3.3401 -1.3985 -1.3985 -1.1446 -1.1446 -0.7876 -0.7876 4.6747 4.6747 5.5532 5.5532 5.7259 5.7259 5.9179 5.9179 6.4876 6.4876 7.0998 7.0998 7.2195 7.2195 7.7765 7.7765 8.1191 8.1191 8.5303 8.5303 8.8541 8.8541 9.7501 9.7501 11.2424 11.2424 11.3140 11.3140 11.6137 11.6137 11.8183 11.8183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4528 PWs) bands (ev): -33.4818 -33.4818 -33.4818 -33.4818 -14.4783 -14.4783 -14.4783 -14.4783 -13.0697 -13.0697 -13.0697 -13.0697 -13.0192 -13.0192 -13.0192 -13.0192 -2.3953 -2.3953 -2.3953 -2.3953 -0.9475 -0.9475 -0.9475 -0.9475 4.6175 4.6175 4.6175 4.6175 6.6510 6.6510 6.6510 6.6510 7.1133 7.1133 7.1133 7.1133 7.4337 7.4337 7.4337 7.4337 7.8414 7.8414 7.8414 7.8414 8.0829 8.0829 8.0829 8.0829 11.8075 11.8075 11.8076 11.8076 12.2060 12.2060 12.2060 12.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1605 ( 4546 PWs) bands (ev): -33.4819 -33.4819 -33.4819 -33.4819 -14.4783 -14.4783 -14.4783 -14.4783 -13.0702 -13.0702 -13.0702 -13.0702 -13.0186 -13.0186 -13.0186 -13.0186 -2.3835 -2.3835 -2.3835 -2.3835 -0.9759 -0.9759 -0.9759 -0.9759 4.9485 4.9485 4.9485 4.9485 6.1720 6.1720 6.1720 6.1720 6.7636 6.7636 6.7636 6.7636 7.3913 7.3913 7.3913 7.3913 7.7631 7.7631 7.7631 7.7631 8.9908 8.9908 8.9908 8.9908 11.8043 11.8043 11.8043 11.8043 11.9542 11.9542 11.9542 11.9542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4559 PWs) bands (ev): -33.4832 -33.4832 -33.4827 -33.4827 -14.4746 -14.4746 -14.4670 -14.4670 -13.0548 -13.0548 -13.0360 -13.0360 -13.0269 -13.0269 -13.0238 -13.0238 -3.7599 -3.7599 -1.5180 -1.5180 -0.9143 -0.9143 -0.2262 -0.2262 4.2282 4.2282 4.5558 4.5558 6.1580 6.1580 6.6105 6.6105 6.8182 6.8182 7.0451 7.0451 7.3007 7.3007 7.3773 7.3773 8.4899 8.4899 8.7688 8.7688 9.2852 9.2852 10.7646 10.7646 11.2021 11.2021 11.2434 11.2434 11.5932 11.5932 12.0639 12.0640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1605 ( 4540 PWs) bands (ev): -33.4831 -33.4831 -33.4828 -33.4828 -14.4727 -14.4727 -14.4688 -14.4688 -13.0505 -13.0505 -13.0412 -13.0412 -13.0258 -13.0258 -13.0240 -13.0240 -3.7414 -3.7414 -1.6381 -1.6381 -0.8093 -0.8093 -0.2263 -0.2263 4.1564 4.1564 4.6307 4.6307 6.2842 6.2842 6.5738 6.5738 6.8099 6.8099 6.8706 6.8706 7.4596 7.4596 7.8145 7.8145 8.2237 8.2237 8.4263 8.4263 9.0231 9.0231 11.0613 11.0613 11.2408 11.2408 11.3760 11.3760 11.6322 11.6322 12.1136 12.1138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4558 PWs) bands (ev): -33.4820 -33.4820 -33.4817 -33.4817 -14.4795 -14.4795 -14.4751 -14.4751 -13.0606 -13.0606 -13.0535 -13.0535 -13.0335 -13.0335 -13.0277 -13.0277 -3.1763 -3.1763 -1.2335 -1.2335 -1.1812 -1.1812 -0.8260 -0.8260 4.2694 4.2694 4.5868 4.5868 5.5644 5.5644 6.3357 6.3357 6.5283 6.5283 6.9408 6.9408 7.1889 7.1889 7.4567 7.4567 8.1536 8.1536 8.4295 8.4295 8.6921 8.6921 11.0723 11.0723 11.4667 11.4667 11.8015 11.8015 11.9691 11.9691 12.0521 12.0521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1605 ( 4553 PWs) bands (ev): -33.4820 -33.4820 -33.4818 -33.4818 -14.4785 -14.4785 -14.4762 -14.4762 -13.0594 -13.0594 -13.0556 -13.0556 -13.0317 -13.0317 -13.0286 -13.0286 -3.1616 -3.1616 -1.3262 -1.3262 -1.1497 -1.1497 -0.7927 -0.7927 4.1743 4.1743 4.8698 4.8698 5.7177 5.7177 6.0347 6.0347 6.5086 6.5086 6.8292 6.8292 7.0592 7.0592 7.7463 7.7463 7.9390 7.9390 8.4901 8.4901 8.7452 8.7452 11.0869 11.0869 11.4467 11.4467 11.7802 11.7802 11.9047 11.9047 12.1352 12.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4532 PWs) bands (ev): -33.4813 -33.4813 -33.4813 -33.4813 -14.4810 -14.4810 -14.4804 -14.4804 -13.0669 -13.0669 -13.0666 -13.0666 -13.0299 -13.0299 -13.0282 -13.0282 -2.2687 -2.2687 -2.2649 -2.2649 -0.9416 -0.9416 -0.9408 -0.9408 4.7645 4.7645 4.8282 4.8282 5.1363 5.1363 5.2106 5.2106 6.6170 6.6170 6.6541 6.6541 7.3755 7.3755 7.5371 7.5371 7.9398 7.9398 8.1834 8.1834 9.7903 9.7903 9.8303 9.8303 11.6176 11.6176 11.6266 11.6266 12.3117 12.3117 12.3569 12.3569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1605 ( 4568 PWs) bands (ev): -33.4813 -33.4813 -33.4813 -33.4813 -14.4810 -14.4810 -14.4804 -14.4804 -13.0673 -13.0673 -13.0671 -13.0671 -13.0294 -13.0294 -13.0278 -13.0278 -2.2581 -2.2581 -2.2539 -2.2539 -0.9636 -0.9636 -0.9636 -0.9636 4.8828 4.8828 4.8956 4.8956 5.2678 5.2678 5.3180 5.3180 6.2730 6.2730 6.3167 6.3167 7.2770 7.2770 7.3740 7.3740 8.2813 8.2813 8.3850 8.3850 9.8762 9.8762 9.9711 9.9711 11.5427 11.5427 11.5656 11.5656 12.2322 12.2322 12.2351 12.2351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4552 PWs) bands (ev): -33.4808 -33.4808 -33.4807 -33.4807 -14.4841 -14.4841 -14.4816 -14.4816 -13.0560 -13.0560 -13.0552 -13.0552 -13.0504 -13.0504 -13.0430 -13.0430 -2.6695 -2.6695 -1.3590 -1.3590 -1.0833 -1.0833 -0.8753 -0.8753 3.4046 3.4046 4.7289 4.7289 5.1659 5.1659 5.6177 5.6177 5.8934 5.8934 6.3213 6.3213 7.2936 7.2936 7.5594 7.5594 7.9410 7.9410 8.2112 8.2112 10.4532 10.4532 11.4421 11.4421 11.6973 11.6973 12.2313 12.2313 12.5238 12.5239 12.6231 12.6233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1605 ( 4571 PWs) bands (ev): -33.4808 -33.4808 -33.4807 -33.4807 -14.4836 -14.4836 -14.4821 -14.4821 -13.0570 -13.0570 -13.0560 -13.0560 -13.0476 -13.0476 -13.0439 -13.0439 -2.6577 -2.6577 -1.3592 -1.3592 -1.1385 -1.1385 -0.8343 -0.8343 3.3061 3.3061 4.7142 4.7142 5.3676 5.3676 5.6698 5.6698 5.8779 5.8779 6.6442 6.6442 6.8617 6.8617 7.6218 7.6218 7.8605 7.8605 8.1833 8.1833 10.4536 10.4536 11.5509 11.5509 11.8361 11.8362 11.9459 11.9459 12.2420 12.2420 12.4265 12.4265 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 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 = 0.3333-0.5000 0.0000 ( 4578 PWs) bands (ev): -33.4802 -33.4802 -33.4802 -33.4802 -14.4860 -14.4860 -14.4854 -14.4854 -13.0647 -13.0647 -13.0641 -13.0641 -13.0459 -13.0459 -13.0440 -13.0440 -1.9627 -1.9627 -1.9585 -1.9585 -0.9447 -0.9447 -0.9436 -0.9436 3.6586 3.6586 3.6626 3.6626 5.3450 5.3450 5.3965 5.3965 6.0605 6.0605 6.0846 6.0846 7.3891 7.3891 7.4318 7.4318 7.8230 7.8230 7.9357 7.9357 11.5535 11.5535 11.5709 11.5709 11.8949 11.8949 11.9131 11.9131 12.7595 12.7595 12.8055 12.8059 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 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 = 0.3333-0.5000 0.1605 ( 4570 PWs) bands (ev): -33.4802 -33.4802 -33.4802 -33.4802 -14.4860 -14.4860 -14.4854 -14.4854 -13.0647 -13.0647 -13.0644 -13.0644 -13.0456 -13.0456 -13.0439 -13.0439 -1.9569 -1.9569 -1.9521 -1.9521 -0.9500 -0.9500 -0.9499 -0.9499 3.5813 3.5813 3.5825 3.5825 5.4339 5.4339 5.4918 5.4918 6.1983 6.1983 6.2080 6.2080 7.2497 7.2497 7.4109 7.4109 7.8135 7.8135 7.8960 7.8960 11.7051 11.7051 11.7054 11.7054 11.8079 11.8080 11.8259 11.8259 12.2145 12.2145 12.2416 12.2417 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 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 0.0000 ( 4592 PWs) bands (ev): -33.4797 -33.4797 -33.4797 -33.4797 -14.4883 -14.4883 -14.4883 -14.4883 -13.0684 -13.0684 -13.0684 -13.0684 -13.0473 -13.0473 -13.0473 -13.0473 -1.7662 -1.7662 -1.7662 -1.7662 -0.9644 -0.9644 -0.9644 -0.9644 3.0992 3.0992 3.0992 3.0992 5.5815 5.5815 5.5815 5.5815 6.0835 6.0835 6.0835 6.0835 7.0537 7.0537 7.0537 7.0537 7.8680 7.8680 7.8680 7.8680 12.0023 12.0023 12.0023 12.0023 12.4245 12.4245 12.4245 12.4245 12.5059 12.5059 12.5059 12.5059 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 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 0.1605 ( 4596 PWs) bands (ev): -33.4797 -33.4797 -33.4797 -33.4797 -14.4883 -14.4883 -14.4883 -14.4883 -13.0682 -13.0682 -13.0682 -13.0682 -13.0476 -13.0476 -13.0476 -13.0476 -1.7663 -1.7663 -1.7663 -1.7663 -0.9563 -0.9563 -0.9563 -0.9563 3.0254 3.0254 3.0254 3.0254 5.4815 5.4815 5.4815 5.4815 6.3556 6.3556 6.3556 6.3556 7.2602 7.2602 7.2602 7.2602 7.6888 7.6888 7.6888 7.6888 11.7316 11.7316 11.7316 11.7316 12.1949 12.1949 12.1949 12.1949 12.4657 12.4657 12.4657 12.4658 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 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 = 0.0000-0.1667 0.1605 ( 4546 PWs) bands (ev): -33.4837 -33.4837 -33.4834 -33.4834 -14.4699 -14.4699 -14.4654 -14.4654 -13.0515 -13.0515 -13.0409 -13.0409 -13.0171 -13.0171 -13.0146 -13.0146 -3.9398 -3.9398 -1.7667 -1.7667 -0.8419 -0.8419 0.1180 0.1180 4.4716 4.4716 4.9549 4.9549 5.4776 5.4776 6.3039 6.3039 6.8305 6.8305 7.3890 7.3890 7.6715 7.6715 7.9417 7.9417 8.5348 8.5348 8.9884 8.9884 10.1058 10.1058 10.4764 10.4764 10.6243 10.6243 11.1170 11.1170 11.2412 11.2412 11.5883 11.5883 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 0.8521 0.8521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1605 ( 4544 PWs) bands (ev): -33.4825 -33.4825 -33.4823 -33.4823 -14.4760 -14.4760 -14.4734 -14.4734 -13.0629 -13.0629 -13.0582 -13.0582 -13.0211 -13.0211 -13.0181 -13.0181 -3.3401 -3.3401 -1.3985 -1.3985 -1.1446 -1.1446 -0.7876 -0.7876 4.6747 4.6747 5.5532 5.5532 5.7259 5.7259 5.9179 5.9179 6.4876 6.4876 7.0998 7.0998 7.2195 7.2195 7.7765 7.7765 8.1191 8.1191 8.5303 8.5303 8.8541 8.8541 9.7501 9.7501 11.2424 11.2424 11.3140 11.3140 11.6137 11.6137 11.8183 11.8183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 4559 PWs) bands (ev): -33.4832 -33.4832 -33.4827 -33.4827 -14.4746 -14.4746 -14.4670 -14.4670 -13.0548 -13.0548 -13.0360 -13.0360 -13.0269 -13.0269 -13.0238 -13.0238 -3.7599 -3.7599 -1.5180 -1.5180 -0.9143 -0.9143 -0.2262 -0.2262 4.2282 4.2282 4.5558 4.5558 6.1580 6.1580 6.6105 6.6105 6.8182 6.8182 7.0451 7.0451 7.3007 7.3007 7.3773 7.3773 8.4899 8.4899 8.7688 8.7688 9.2852 9.2852 10.7646 10.7646 11.2021 11.2021 11.2434 11.2434 11.5932 11.5932 12.0638 12.0639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1605 ( 4540 PWs) bands (ev): -33.4831 -33.4831 -33.4828 -33.4828 -14.4727 -14.4727 -14.4688 -14.4688 -13.0505 -13.0505 -13.0412 -13.0412 -13.0258 -13.0258 -13.0240 -13.0240 -3.7414 -3.7414 -1.6381 -1.6381 -0.8093 -0.8093 -0.2263 -0.2263 4.1564 4.1564 4.6307 4.6307 6.2842 6.2842 6.5738 6.5738 6.8099 6.8099 6.8706 6.8706 7.4596 7.4596 7.8145 7.8145 8.2237 8.2237 8.4263 8.4263 9.0231 9.0231 11.0613 11.0613 11.2408 11.2408 11.3760 11.3760 11.6322 11.6322 12.1136 12.1138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1605 ( 4540 PWs) bands (ev): -33.4831 -33.4831 -33.4828 -33.4828 -14.4727 -14.4727 -14.4688 -14.4688 -13.0505 -13.0505 -13.0412 -13.0412 -13.0258 -13.0258 -13.0240 -13.0240 -3.7414 -3.7414 -1.6381 -1.6381 -0.8093 -0.8093 -0.2263 -0.2263 4.1564 4.1564 4.6307 4.6307 6.2842 6.2842 6.5738 6.5738 6.8099 6.8099 6.8706 6.8706 7.4596 7.4596 7.8145 7.8145 8.2237 8.2237 8.4263 8.4263 9.0231 9.0231 11.0613 11.0613 11.2408 11.2408 11.3760 11.3760 11.6322 11.6322 12.1136 12.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 4558 PWs) bands (ev): -33.4820 -33.4820 -33.4817 -33.4817 -14.4795 -14.4795 -14.4751 -14.4751 -13.0606 -13.0606 -13.0535 -13.0535 -13.0335 -13.0335 -13.0277 -13.0277 -3.1763 -3.1763 -1.2335 -1.2335 -1.1812 -1.1812 -0.8260 -0.8260 4.2694 4.2694 4.5868 4.5868 5.5644 5.5644 6.3357 6.3357 6.5283 6.5283 6.9408 6.9408 7.1889 7.1889 7.4567 7.4567 8.1536 8.1536 8.4295 8.4295 8.6921 8.6921 11.0723 11.0723 11.4667 11.4667 11.8015 11.8015 11.9691 11.9691 12.0521 12.0521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1605 ( 4553 PWs) bands (ev): -33.4820 -33.4820 -33.4818 -33.4818 -14.4785 -14.4785 -14.4762 -14.4762 -13.0594 -13.0594 -13.0556 -13.0556 -13.0317 -13.0317 -13.0286 -13.0286 -3.1616 -3.1616 -1.3262 -1.3262 -1.1497 -1.1497 -0.7927 -0.7927 4.1743 4.1743 4.8698 4.8698 5.7177 5.7177 6.0347 6.0347 6.5086 6.5086 6.8292 6.8292 7.0592 7.0592 7.7463 7.7463 7.9390 7.9390 8.4901 8.4901 8.7452 8.7452 11.0869 11.0869 11.4467 11.4467 11.7802 11.7802 11.9047 11.9047 12.1351 12.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1605 ( 4553 PWs) bands (ev): -33.4820 -33.4820 -33.4818 -33.4818 -14.4785 -14.4785 -14.4762 -14.4762 -13.0594 -13.0594 -13.0556 -13.0556 -13.0317 -13.0317 -13.0286 -13.0286 -3.1616 -3.1616 -1.3262 -1.3262 -1.1497 -1.1497 -0.7927 -0.7927 4.1743 4.1743 4.8698 4.8698 5.7177 5.7177 6.0347 6.0347 6.5086 6.5086 6.8292 6.8292 7.0592 7.0592 7.7463 7.7463 7.9390 7.9390 8.4901 8.4901 8.7452 8.7452 11.0869 11.0869 11.4467 11.4467 11.7802 11.7802 11.9047 11.9047 12.1351 12.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1605 ( 4553 PWs) bands (ev): -33.4820 -33.4820 -33.4818 -33.4818 -14.4785 -14.4785 -14.4762 -14.4762 -13.0594 -13.0594 -13.0556 -13.0556 -13.0317 -13.0317 -13.0286 -13.0286 -3.1616 -3.1616 -1.3262 -1.3262 -1.1497 -1.1497 -0.7927 -0.7927 4.1743 4.1743 4.8698 4.8698 5.7177 5.7177 6.0347 6.0347 6.5086 6.5086 6.8292 6.8292 7.0592 7.0592 7.7463 7.7463 7.9390 7.9390 8.4901 8.4901 8.7452 8.7452 11.0869 11.0869 11.4467 11.4467 11.7802 11.7802 11.9047 11.9047 12.1352 12.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1605 ( 4568 PWs) bands (ev): -33.4813 -33.4813 -33.4813 -33.4813 -14.4810 -14.4810 -14.4804 -14.4804 -13.0673 -13.0673 -13.0671 -13.0671 -13.0294 -13.0294 -13.0278 -13.0278 -2.2581 -2.2581 -2.2539 -2.2539 -0.9636 -0.9636 -0.9636 -0.9636 4.8828 4.8828 4.8956 4.8956 5.2678 5.2678 5.3180 5.3180 6.2730 6.2730 6.3167 6.3167 7.2770 7.2770 7.3740 7.3740 8.2813 8.2813 8.3850 8.3850 9.8762 9.8762 9.9711 9.9711 11.5427 11.5427 11.5656 11.5656 12.2322 12.2322 12.2351 12.2351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 4552 PWs) bands (ev): -33.4808 -33.4808 -33.4807 -33.4807 -14.4841 -14.4841 -14.4816 -14.4816 -13.0560 -13.0560 -13.0552 -13.0552 -13.0504 -13.0504 -13.0430 -13.0430 -2.6695 -2.6695 -1.3590 -1.3590 -1.0833 -1.0833 -0.8753 -0.8753 3.4046 3.4046 4.7289 4.7289 5.1659 5.1659 5.6177 5.6177 5.8934 5.8934 6.3213 6.3213 7.2936 7.2936 7.5594 7.5594 7.9410 7.9410 8.2112 8.2112 10.4532 10.4532 11.4421 11.4421 11.6973 11.6973 12.2313 12.2313 12.5238 12.5239 12.6227 12.6232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1605 ( 4571 PWs) bands (ev): -33.4808 -33.4808 -33.4807 -33.4807 -14.4836 -14.4836 -14.4821 -14.4821 -13.0570 -13.0570 -13.0560 -13.0560 -13.0476 -13.0476 -13.0439 -13.0439 -2.6577 -2.6577 -1.3592 -1.3592 -1.1385 -1.1385 -0.8343 -0.8343 3.3061 3.3061 4.7142 4.7142 5.3676 5.3676 5.6698 5.6698 5.8779 5.8779 6.6442 6.6442 6.8617 6.8617 7.6218 7.6218 7.8605 7.8605 8.1833 8.1833 10.4536 10.4536 11.5509 11.5509 11.8361 11.8362 11.9459 11.9459 12.2420 12.2420 12.4264 12.4265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1605 ( 4571 PWs) bands (ev): -33.4808 -33.4808 -33.4807 -33.4807 -14.4836 -14.4836 -14.4821 -14.4821 -13.0570 -13.0570 -13.0560 -13.0560 -13.0476 -13.0476 -13.0439 -13.0439 -2.6577 -2.6577 -1.3592 -1.3592 -1.1385 -1.1385 -0.8343 -0.8343 3.3061 3.3061 4.7142 4.7142 5.3676 5.3676 5.6698 5.6698 5.8779 5.8779 6.6442 6.6442 6.8617 6.8617 7.6218 7.6218 7.8605 7.8605 8.1833 8.1833 10.4536 10.4536 11.5509 11.5509 11.8361 11.8362 11.9459 11.9459 12.2420 12.2420 12.4264 12.4265 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 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 0.5000 0.1605 ( 4570 PWs) bands (ev): -33.4802 -33.4802 -33.4802 -33.4802 -14.4860 -14.4860 -14.4854 -14.4854 -13.0647 -13.0647 -13.0644 -13.0644 -13.0456 -13.0456 -13.0439 -13.0439 -1.9569 -1.9569 -1.9521 -1.9521 -0.9500 -0.9500 -0.9499 -0.9499 3.5813 3.5813 3.5825 3.5825 5.4339 5.4339 5.4918 5.4918 6.1983 6.1983 6.2080 6.2080 7.2497 7.2497 7.4109 7.4109 7.8135 7.8135 7.8960 7.8960 11.7051 11.7051 11.7054 11.7054 11.8079 11.8079 11.8259 11.8259 12.2145 12.2145 12.2416 12.2417 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 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 10.1296 ev ! total energy = -281.69812234 Ry Harris-Foulkes estimate = -281.69812234 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.42629847 Ry hartree contribution = 32.87056731 Ry xc contribution = -102.66387958 Ry ewald contribution = -185.47839847 Ry smearing contrib. (-TS) = -0.00011313 Ry convergence has been achieved in 9 iterations Writing output data file YTe2.save init_run : 1.73s CPU 1.86s WALL ( 1 calls) electrons : 46.91s CPU 47.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.51s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 39.34s CPU 40.01s WALL ( 10 calls) sum_band : 6.58s CPU 6.64s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.97s CPU 1.02s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 714 calls) cegterg : 36.71s CPU 37.25s WALL ( 340 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.18s WALL ( 340 calls) addusdens : 0.60s CPU 0.60s WALL ( 10 calls) Called by *egterg: h_psi : 20.89s CPU 21.22s WALL ( 1727 calls) s_psi : 2.09s CPU 2.23s WALL ( 1727 calls) g_psi : 0.08s CPU 0.06s WALL ( 1353 calls) cdiaghg : 10.93s CPU 11.15s WALL ( 1659 calls) cegterg:over : 1.42s CPU 1.33s WALL ( 1353 calls) cegterg:upda : 1.20s CPU 1.21s WALL ( 1353 calls) cegterg:last : 0.37s CPU 0.34s WALL ( 340 calls) cdiaghg:chol : 0.68s CPU 0.66s WALL ( 1659 calls) cdiaghg:inve : 0.44s CPU 0.41s WALL ( 1659 calls) cdiaghg:para : 0.56s CPU 0.66s WALL ( 3318 calls) Called by h_psi: h_psi:vloc : 16.00s CPU 16.35s WALL ( 1727 calls) h_psi:vnl : 4.82s CPU 4.79s WALL ( 1727 calls) add_vuspsi : 2.75s CPU 2.64s WALL ( 1727 calls) General routines calbec : 2.72s CPU 2.83s WALL ( 2067 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 17.32s CPU 17.73s WALL ( 258960 calls) interpolate : 0.02s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 7.10s CPU 7.46s WALL ( 259344 calls) PWSCF : 52.24s CPU 54.24s WALL This run was terminated on: 21:17:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=