Program PWSCF v.5.1.1 starts on 9Jun2016 at 23:31: 5 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 55 15 2298 1382 211 Max 79 56 16 2302 1400 216 Sum 3745 2669 761 110397 66681 10293 bravais-lattice index = 14 lattice parameter (alat) = 13.4923 a.u. unit-cell volume = 1580.6138 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.492266 celldm(2)= 1.000000 celldm(3)= 0.643533 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 0.643533 ) 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 1.553921 ) PseudoPot. # 1 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Y read from file: /home/autes/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 Ag 11.00 107.86820 Ag( 1.00) Te 6.00 127.60000 Te( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops. (no 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] 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. 90 deg rotation - cart. axis [0,0,1] 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_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2589868), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5179736), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7769604), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2589868), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5179736), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7769604), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2589868), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5179736), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7769604), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2589868), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5179736), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7769604), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2589868), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5179736), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7769604), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2589868), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5179736), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7769604), wk = 0.0104167 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 = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 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 Dense grid: 110397 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 66681 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 356, 82) NL pseudopotentials 0.54 Mb ( 178, 200) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2299) G-vector shells 0.01 Mb ( 1115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 356, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.50 Mb ( 200, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.99020, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 45.4 secs per-process dynamical memory: 61.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.7 total cpu time spent up to now is 80.1 secs total energy = -401.62990258 Ry Harris-Foulkes estimate = -401.64926524 Ry estimated scf accuracy < 0.09118155 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.9 total cpu time spent up to now is 93.1 secs total energy = -401.63234258 Ry Harris-Foulkes estimate = -401.63486968 Ry estimated scf accuracy < 0.02699881 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 4.0 total cpu time spent up to now is 109.8 secs total energy = -401.63496824 Ry Harris-Foulkes estimate = -401.63489871 Ry estimated scf accuracy < 0.00565775 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-06, avg # of iterations = 3.0 total cpu time spent up to now is 123.7 secs total energy = -401.63551132 Ry Harris-Foulkes estimate = -401.63531627 Ry estimated scf accuracy < 0.00074948 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 6.2 total cpu time spent up to now is 142.8 secs total energy = -401.63554895 Ry Harris-Foulkes estimate = -401.63557709 Ry estimated scf accuracy < 0.00011426 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.0 total cpu time spent up to now is 164.5 secs total energy = -401.63556333 Ry Harris-Foulkes estimate = -401.63560003 Ry estimated scf accuracy < 0.00007017 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 179.8 secs total energy = -401.63557920 Ry Harris-Foulkes estimate = -401.63557873 Ry estimated scf accuracy < 0.00000193 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 199.4 secs total energy = -401.63557952 Ry Harris-Foulkes estimate = -401.63557985 Ry estimated scf accuracy < 0.00000095 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.6 total cpu time spent up to now is 213.4 secs total energy = -401.63557969 Ry Harris-Foulkes estimate = -401.63557967 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 3.5 total cpu time spent up to now is 232.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8379 PWs) bands (ev): -35.3842 -35.3842 -35.3838 -35.3838 -16.3730 -16.3730 -16.3646 -16.3646 -14.9444 -14.9444 -14.9356 -14.9356 -14.9251 -14.9251 -14.9247 -14.9247 -3.8074 -3.8074 -2.8431 -2.8431 -2.8044 -2.8044 -2.7889 -2.7889 2.5988 2.5988 2.8635 2.8635 3.3037 3.3037 3.3081 3.3081 3.4410 3.4410 3.5644 3.5644 3.6579 3.6579 3.7510 3.7510 4.0050 4.0050 4.0445 4.0445 4.1036 4.1036 4.5396 4.5396 4.6718 4.6718 4.9069 4.9069 5.2113 5.2113 5.4568 5.4568 5.4913 5.4913 6.0821 6.0821 6.9272 6.9272 7.6566 7.6566 7.7894 7.7894 7.8275 7.8275 8.5260 8.5260 8.7287 8.7287 9.3840 9.3840 9.4221 9.4221 9.4776 9.4776 9.8631 9.8631 10.4903 10.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2590 ( 8327 PWs) bands (ev): -35.3839 -35.3839 -35.3836 -35.3836 -16.3743 -16.3743 -16.3669 -16.3669 -14.9429 -14.9429 -14.9413 -14.9413 -14.9308 -14.9308 -14.9248 -14.9248 -3.6886 -3.6886 -2.8268 -2.8268 -2.8082 -2.8082 -2.7971 -2.7971 2.7234 2.7234 2.9988 2.9988 3.2525 3.2525 3.3417 3.3417 3.3872 3.3872 3.5014 3.5014 3.6200 3.6200 3.7305 3.7305 3.9640 3.9640 4.0552 4.0552 4.1279 4.1279 4.4222 4.4222 4.8164 4.8164 4.9035 4.9035 5.0783 5.0783 5.4629 5.4629 5.6091 5.6091 5.7210 5.7210 6.5339 6.5339 7.1091 7.1091 7.2675 7.2675 7.4095 7.4095 8.8640 8.8640 9.3731 9.3731 9.4685 9.4685 9.6410 9.6410 9.7204 9.7204 10.0889 10.0889 10.7861 10.7861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5180 ( 8311 PWs) bands (ev): -35.3834 -35.3834 -35.3832 -35.3832 -16.3765 -16.3765 -16.3721 -16.3721 -14.9529 -14.9529 -14.9497 -14.9497 -14.9324 -14.9324 -14.9241 -14.9241 -3.3892 -3.3892 -2.8448 -2.8448 -2.8196 -2.8196 -2.8147 -2.8147 2.9904 2.9904 3.1057 3.1057 3.2154 3.2154 3.2373 3.2373 3.3326 3.3326 3.4857 3.4857 3.6228 3.6228 3.7397 3.7397 3.8839 3.8839 4.0816 4.0816 4.2361 4.2361 4.3506 4.3506 4.7378 4.7378 4.8588 4.8588 4.9684 4.9684 5.3569 5.3569 5.7007 5.7007 5.8213 5.8213 5.9585 5.9585 6.1650 6.1650 6.4950 6.4950 6.7615 6.7615 9.5209 9.5209 9.6693 9.6693 9.7788 9.7788 10.1580 10.1580 10.2708 10.2708 10.4510 10.4510 10.6320 10.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7770 ( 8354 PWs) bands (ev): -35.3831 -35.3831 -35.3829 -35.3829 -16.3771 -16.3771 -16.3755 -16.3755 -14.9576 -14.9576 -14.9576 -14.9576 -14.9289 -14.9289 -14.9246 -14.9246 -3.1233 -3.1233 -2.9637 -2.9637 -2.8274 -2.8274 -2.8249 -2.8249 2.9939 2.9939 3.1414 3.1414 3.1582 3.1582 3.2773 3.2773 3.3662 3.3662 3.3812 3.3812 3.5880 3.5880 3.8514 3.8514 3.8926 3.8926 4.0932 4.0932 4.2960 4.2960 4.5573 4.5573 4.7407 4.7407 4.8128 4.8128 4.9176 4.9176 5.3460 5.3460 5.4799 5.4799 5.6596 5.6596 5.6938 5.6938 5.8354 5.8354 6.4697 6.4697 6.4721 6.4721 9.7394 9.7394 9.9784 9.9784 10.0095 10.0095 10.2400 10.2400 10.4284 10.4284 10.4510 10.4510 10.7524 10.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 8341 PWs) bands (ev): -35.3841 -35.3841 -35.3839 -35.3839 -16.3723 -16.3714 -16.3663 -16.3654 -14.9425 -14.9421 -14.9361 -14.9345 -14.9269 -14.9268 -14.9260 -14.9252 -3.6906 -3.6904 -3.0226 -3.0225 -2.7962 -2.7960 -2.7878 -2.7872 2.8042 2.8086 3.0218 3.0549 3.2749 3.2916 3.2962 3.3482 3.3506 3.4958 3.5387 3.5894 3.6117 3.6300 3.6518 3.7952 3.9668 3.9994 4.0252 4.0552 4.1080 4.1124 4.2757 4.3289 4.6334 4.7165 5.1109 5.1561 5.2944 5.2956 5.5302 5.5727 5.5980 5.6504 6.0324 6.0711 6.4048 6.5433 6.9587 7.1005 7.3358 7.4289 7.4834 7.5902 8.7158 8.7373 8.7894 8.8098 9.5181 9.5376 9.6809 9.6825 9.8017 9.8103 10.4638 10.4835 10.5074 10.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2590 ( 8343 PWs) bands (ev): -35.3839 -35.3839 -35.3837 -35.3837 -16.3737 -16.3729 -16.3684 -16.3675 -14.9432 -14.9425 -14.9401 -14.9388 -14.9314 -14.9311 -14.9267 -14.9261 -3.5817 -3.5813 -2.9817 -2.9809 -2.8048 -2.8041 -2.7954 -2.7947 2.8922 2.9178 3.0804 3.1241 3.2219 3.2369 3.2933 3.3125 3.3609 3.4510 3.4755 3.5380 3.6048 3.6381 3.6657 3.7736 3.9479 3.9784 4.0463 4.0701 4.1498 4.1638 4.3752 4.3928 4.6758 4.7879 4.9026 5.0166 5.1620 5.2134 5.4000 5.4636 5.4954 5.6005 5.7940 5.8514 6.0520 6.2049 6.7087 7.0276 7.1616 7.2414 7.2831 7.4872 9.0793 9.1145 9.1587 9.1771 9.5703 9.5879 9.6543 9.6731 9.8549 9.8742 10.4669 10.4814 10.6012 10.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5180 ( 8335 PWs) bands (ev): -35.3834 -35.3834 -35.3832 -35.3832 -16.3766 -16.3757 -16.3731 -16.3721 -14.9542 -14.9540 -14.9490 -14.9486 -14.9317 -14.9308 -14.9255 -14.9248 -3.3135 -3.3123 -2.9120 -2.9104 -2.8403 -2.8383 -2.8206 -2.8186 3.0404 3.0588 3.0910 3.1058 3.1629 3.2177 3.2472 3.2614 3.2707 3.3535 3.4373 3.4646 3.6032 3.6429 3.7480 3.8201 3.8749 3.9118 4.0977 4.1172 4.2349 4.3340 4.3528 4.4421 4.6291 4.7221 4.7990 4.9426 4.9689 5.0531 5.2124 5.3330 5.4663 5.5429 5.6350 5.6756 5.8376 5.9391 6.3384 6.4694 6.5868 6.7129 6.8846 7.1060 9.1241 9.1461 9.6778 9.7210 9.8727 9.9022 9.9178 9.9804 10.2154 10.2351 10.4686 10.4885 10.6997 10.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7770 ( 8314 PWs) bands (ev): -35.3831 -35.3831 -35.3830 -35.3830 -16.3780 -16.3768 -16.3758 -16.3746 -14.9604 -14.9602 -14.9553 -14.9552 -14.9290 -14.9273 -14.9259 -14.9243 -3.0876 -3.0853 -2.9539 -2.9519 -2.8649 -2.8547 -2.8416 -2.8354 2.9714 3.0211 3.0426 3.0665 3.1262 3.1511 3.2288 3.2330 3.3363 3.3857 3.4574 3.4783 3.5899 3.6670 3.7054 3.8041 3.8321 3.9557 4.1753 4.1872 4.2103 4.2689 4.4446 4.5065 4.6360 4.6541 4.8252 4.8844 4.9276 4.9665 5.2562 5.3881 5.5840 5.6183 5.6276 5.7020 5.7495 5.8630 6.0584 6.1157 6.3291 6.3694 6.6411 6.7284 9.3665 9.4279 9.4913 9.5209 9.9398 9.9643 10.1325 10.1434 10.5349 10.5661 10.5713 10.5810 10.8455 10.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 8350 PWs) bands (ev): -35.3840 -35.3840 -35.3840 -35.3840 -16.3695 -16.3695 -16.3682 -16.3682 -14.9382 -14.9382 -14.9370 -14.9370 -14.9279 -14.9279 -14.9272 -14.9272 -3.3825 -3.3825 -3.3822 -3.3822 -2.7914 -2.7914 -2.7912 -2.7912 3.1525 3.1525 3.2113 3.2113 3.2606 3.2606 3.2812 3.2812 3.4270 3.4270 3.4855 3.4855 3.5730 3.5730 3.6323 3.6323 3.9314 3.9314 4.0098 4.0098 4.1406 4.1406 4.2259 4.2259 5.0647 5.0647 5.1274 5.1274 5.3828 5.3828 5.5138 5.5138 5.6975 5.6975 5.8009 5.8009 6.3842 6.3842 6.4945 6.4945 7.0348 7.0348 7.1795 7.1795 8.9801 8.9801 9.0031 9.0031 9.8327 9.8327 9.8436 9.8436 10.0364 10.0364 10.0431 10.0431 11.2459 11.2461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2590 ( 8312 PWs) bands (ev): -35.3838 -35.3838 -35.3838 -35.3838 -16.3716 -16.3716 -16.3697 -16.3697 -14.9425 -14.9425 -14.9375 -14.9375 -14.9312 -14.9312 -14.9289 -14.9289 -3.3023 -3.3023 -3.3009 -3.3009 -2.8032 -2.8032 -2.7961 -2.7961 3.1255 3.1255 3.1881 3.1881 3.2467 3.2467 3.3228 3.3228 3.3758 3.3758 3.5134 3.5134 3.5704 3.5704 3.6706 3.6706 3.9266 3.9266 4.0381 4.0381 4.2495 4.2495 4.3094 4.3094 4.9802 4.9802 5.0568 5.0568 5.1435 5.1435 5.2311 5.2311 5.5301 5.5301 5.6387 5.6387 6.2050 6.2050 6.3733 6.3733 7.1615 7.1615 7.3130 7.3130 9.2956 9.2956 9.3200 9.3200 9.7811 9.7811 9.8207 9.8207 10.0507 10.0507 10.0959 10.0959 10.8025 10.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5180 ( 8314 PWs) bands (ev): -35.3833 -35.3833 -35.3833 -35.3833 -16.3758 -16.3758 -16.3730 -16.3730 -14.9549 -14.9549 -14.9482 -14.9482 -14.9293 -14.9293 -14.9270 -14.9270 -3.1212 -3.1212 -3.1181 -3.1181 -2.8347 -2.8347 -2.8235 -2.8235 3.0372 3.0372 3.1103 3.1103 3.1463 3.1463 3.2287 3.2287 3.4259 3.4259 3.5070 3.5070 3.6265 3.6265 3.7653 3.7653 3.9022 3.9022 4.0275 4.0275 4.3706 4.3706 4.4837 4.4837 4.7130 4.7130 4.8029 4.8029 4.9654 4.9654 5.0000 5.0000 5.4591 5.4591 5.6117 5.6117 6.1660 6.1660 6.2538 6.2538 6.9424 6.9424 7.1177 7.1177 9.0820 9.0820 9.0985 9.0985 10.0248 10.0248 10.0816 10.0816 10.3103 10.3103 10.3536 10.3536 10.7841 10.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7770 ( 8324 PWs) bands (ev): -35.3830 -35.3830 -35.3830 -35.3830 -16.3779 -16.3779 -16.3747 -16.3747 -14.9615 -14.9615 -14.9544 -14.9544 -14.9276 -14.9276 -14.9254 -14.9254 -2.9990 -2.9990 -2.9982 -2.9982 -2.8749 -2.8749 -2.8639 -2.8639 2.9448 2.9448 3.0211 3.0211 3.1010 3.1010 3.1777 3.1777 3.4291 3.4291 3.5084 3.5084 3.6708 3.6708 3.8063 3.8063 3.8655 3.8655 3.9857 3.9857 4.2749 4.2749 4.3899 4.3899 4.8504 4.8504 4.8811 4.8811 5.1345 5.1345 5.1940 5.1940 5.3660 5.3660 5.4211 5.4211 6.0640 6.0640 6.0800 6.0800 6.8843 6.8843 6.9930 6.9930 8.7724 8.7724 8.7844 8.7844 10.2163 10.2163 10.2170 10.2170 10.6359 10.6360 10.6370 10.6370 10.9397 10.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 8329 PWs) bands (ev): -35.3841 -35.3841 -35.3839 -35.3839 -16.3714 -16.3705 -16.3672 -16.3663 -14.9419 -14.9411 -14.9363 -14.9356 -14.9278 -14.9277 -14.9250 -14.9250 -3.5887 -3.5886 -3.0697 -3.0690 -2.8747 -2.8742 -2.8022 -2.8020 2.9353 2.9833 3.1157 3.1243 3.2264 3.2478 3.3001 3.3671 3.4018 3.4641 3.5461 3.5872 3.5917 3.6189 3.6764 3.7984 3.9099 3.9405 3.9896 4.0260 4.1707 4.1887 4.2057 4.2889 4.5538 4.6082 5.2776 5.3342 5.4308 5.4933 5.5929 5.6373 5.6816 5.8074 5.9534 5.9549 6.2310 6.3352 6.7159 6.8714 6.9463 7.0310 7.2924 7.3320 8.6785 8.6798 9.0288 9.0294 9.5183 9.5300 10.0176 10.0440 10.1034 10.1198 10.2563 10.2962 10.6766 10.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2590 ( 8348 PWs) bands (ev): -35.3839 -35.3839 -35.3837 -35.3837 -16.3730 -16.3722 -16.3692 -16.3683 -14.9432 -14.9426 -14.9392 -14.9390 -14.9313 -14.9309 -14.9270 -14.9270 -3.4884 -3.4880 -3.0179 -3.0167 -2.8743 -2.8737 -2.8109 -2.8109 2.9947 3.0434 3.1387 3.1747 3.1810 3.2140 3.2889 3.3383 3.3630 3.4102 3.5219 3.5604 3.6032 3.6152 3.6243 3.7873 3.9348 3.9461 4.0048 4.0281 4.2206 4.2572 4.2749 4.3141 4.5840 4.6247 5.1020 5.1478 5.2414 5.2735 5.4280 5.5020 5.6114 5.7168 5.7469 5.8409 5.9928 6.1231 6.6786 6.8296 7.0471 7.1043 7.1591 7.1972 9.1315 9.1446 9.2533 9.2677 9.3788 9.3940 9.9071 9.9082 10.0594 10.0600 10.5155 10.5174 10.5548 10.5716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5180 ( 8322 PWs) bands (ev): -35.3833 -35.3833 -35.3832 -35.3832 -16.3762 -16.3754 -16.3734 -16.3726 -14.9541 -14.9540 -14.9492 -14.9488 -14.9309 -14.9299 -14.9262 -14.9257 -3.2475 -3.2460 -2.9248 -2.9232 -2.8745 -2.8737 -2.8451 -2.8444 3.0186 3.0885 3.1145 3.1399 3.1842 3.2071 3.2573 3.2717 3.3377 3.3493 3.3774 3.4244 3.5705 3.6592 3.6628 3.7844 3.8980 3.9186 4.0204 4.0319 4.2524 4.2545 4.3694 4.3700 4.5518 4.6381 4.8122 4.8153 5.0899 5.1799 5.3181 5.3516 5.4416 5.5298 5.7295 5.8225 5.8739 5.9146 6.4748 6.4982 6.9105 6.9713 7.0668 7.1053 9.1224 9.1470 9.3324 9.3502 9.7817 9.7828 10.0552 10.0620 10.1315 10.1470 10.3567 10.3904 10.5882 10.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7770 ( 8326 PWs) bands (ev): -35.3831 -35.3831 -35.3830 -35.3830 -16.3778 -16.3770 -16.3756 -16.3748 -14.9604 -14.9603 -14.9553 -14.9552 -14.9287 -14.9270 -14.9262 -14.9248 -3.0561 -3.0521 -2.9428 -2.9425 -2.8755 -2.8752 -2.8628 -2.8574 2.9195 2.9976 3.1056 3.1121 3.1294 3.2087 3.2144 3.2234 3.3152 3.3967 3.4036 3.4553 3.5672 3.6681 3.6719 3.7730 3.8638 3.9111 3.9650 4.0267 4.2056 4.2274 4.3461 4.3694 4.4395 4.5260 4.7756 4.8573 5.0265 5.2156 5.3509 5.4386 5.5586 5.6129 5.7264 5.8358 5.8963 5.9365 6.4839 6.5254 6.5466 6.5715 6.8347 6.8732 9.2414 9.2805 9.6424 9.6728 9.6750 9.7208 9.7633 9.7716 10.2118 10.2253 10.4704 10.4863 10.6818 10.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 8328 PWs) bands (ev): -35.3840 -35.3840 -35.3840 -35.3840 -16.3693 -16.3693 -16.3684 -16.3684 -14.9394 -14.9394 -14.9383 -14.9383 -14.9268 -14.9268 -14.9259 -14.9259 -3.3273 -3.3273 -3.3269 -3.3269 -2.8587 -2.8587 -2.8583 -2.8583 3.1163 3.1163 3.1669 3.1669 3.3119 3.3119 3.3250 3.3250 3.4540 3.4540 3.5060 3.5060 3.5692 3.5692 3.6822 3.6822 3.8854 3.8854 3.9459 3.9459 4.2120 4.2120 4.3684 4.3684 4.8154 4.8154 4.9463 4.9463 5.5739 5.5739 5.7606 5.7606 5.8644 5.8644 5.9789 5.9789 6.3003 6.3003 6.4647 6.4647 6.7218 6.7218 6.9170 6.9170 8.9262 8.9262 8.9444 8.9444 9.7668 9.7668 9.8021 9.8021 10.3277 10.3277 10.3556 10.3556 11.0432 11.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2590 ( 8324 PWs) bands (ev): -35.3838 -35.3838 -35.3838 -35.3838 -16.3714 -16.3714 -16.3700 -16.3700 -14.9426 -14.9426 -14.9394 -14.9394 -14.9298 -14.9298 -14.9284 -14.9284 -3.2506 -3.2506 -3.2500 -3.2500 -2.8614 -2.8614 -2.8559 -2.8559 3.1018 3.1018 3.1678 3.1678 3.2747 3.2747 3.3500 3.3500 3.4124 3.4124 3.5210 3.5210 3.5567 3.5567 3.6657 3.6657 3.8693 3.8693 3.9571 3.9571 4.2513 4.2513 4.3788 4.3788 4.7332 4.7332 4.8609 4.8609 5.4163 5.4163 5.5402 5.5402 5.7476 5.7476 5.7982 5.7982 6.2704 6.2704 6.4096 6.4096 6.8620 6.8620 7.0001 7.0001 9.2771 9.2771 9.3014 9.3014 9.6943 9.6943 9.7181 9.7181 10.1340 10.1340 10.1552 10.1552 11.0001 11.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5180 ( 8312 PWs) bands (ev): -35.3833 -35.3833 -35.3833 -35.3833 -16.3754 -16.3754 -16.3734 -16.3734 -14.9540 -14.9540 -14.9492 -14.9492 -14.9291 -14.9291 -14.9273 -14.9273 -3.0831 -3.0831 -3.0811 -3.0811 -2.8705 -2.8705 -2.8615 -2.8615 3.0460 3.0460 3.1284 3.1284 3.1775 3.1775 3.2972 3.2972 3.3850 3.3850 3.5067 3.5067 3.5419 3.5419 3.6789 3.6789 3.8478 3.8478 3.9557 3.9557 4.2208 4.2208 4.3107 4.3107 4.5490 4.5490 4.6757 4.6757 5.2370 5.2370 5.3659 5.3659 5.7395 5.7395 5.8538 5.8538 6.1702 6.1702 6.2274 6.2274 7.1155 7.1155 7.2244 7.2244 9.2466 9.2466 9.2621 9.2621 9.6844 9.6844 9.7185 9.7185 10.0383 10.0383 10.0675 10.0675 10.8296 10.8298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7770 ( 8332 PWs) bands (ev): -35.3830 -35.3830 -35.3830 -35.3830 -16.3775 -16.3775 -16.3752 -16.3752 -14.9604 -14.9604 -14.9553 -14.9553 -14.9276 -14.9276 -14.9259 -14.9259 -2.9797 -2.9797 -2.9761 -2.9761 -2.8905 -2.8905 -2.8803 -2.8803 2.9874 2.9874 3.0565 3.0565 3.1392 3.1392 3.2447 3.2447 3.3548 3.3548 3.5070 3.5070 3.5488 3.5488 3.6949 3.6949 3.8513 3.8513 3.9461 3.9461 4.1047 4.1047 4.2578 4.2578 4.4691 4.4691 4.6321 4.6321 5.2782 5.2782 5.4459 5.4459 5.6869 5.6869 5.8226 5.8226 6.2431 6.2431 6.3496 6.3496 7.0934 7.0934 7.2098 7.2098 8.9542 8.9542 8.9809 8.9809 10.0595 10.0595 10.0726 10.0726 10.1602 10.1602 10.1905 10.1905 10.3866 10.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8296 PWs) bands (ev): -35.3840 -35.3840 -35.3840 -35.3840 -16.3689 -16.3689 -16.3689 -16.3689 -14.9400 -14.9400 -14.9400 -14.9400 -14.9253 -14.9253 -14.9253 -14.9253 -3.2496 -3.2496 -3.2496 -3.2496 -2.9479 -2.9479 -2.9479 -2.9479 3.1189 3.1189 3.1189 3.1189 3.3419 3.3419 3.3419 3.3419 3.4801 3.4801 3.4801 3.4801 3.6981 3.6981 3.6981 3.6981 3.8235 3.8235 3.8235 3.8235 4.4234 4.4234 4.4234 4.4234 4.8126 4.8126 4.8126 4.8126 5.7465 5.7465 5.7465 5.7465 5.9930 5.9930 5.9930 5.9930 6.2286 6.2286 6.2286 6.2286 6.7942 6.7942 6.7942 6.7942 8.8536 8.8536 8.8536 8.8536 9.6461 9.6461 9.6461 9.6461 10.7935 10.7935 10.7936 10.7937 10.8593 10.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2590 ( 8320 PWs) bands (ev): -35.3838 -35.3838 -35.3838 -35.3838 -16.3707 -16.3707 -16.3707 -16.3707 -14.9419 -14.9419 -14.9419 -14.9419 -14.9284 -14.9284 -14.9284 -14.9284 -3.1759 -3.1759 -3.1759 -3.1759 -2.9406 -2.9406 -2.9406 -2.9406 3.1234 3.1234 3.1234 3.1234 3.3322 3.3322 3.3322 3.3322 3.4469 3.4469 3.4469 3.4469 3.6571 3.6571 3.6571 3.6571 3.8166 3.8166 3.8166 3.8166 4.4148 4.4148 4.4148 4.4148 4.6213 4.6213 4.6213 4.6213 5.7746 5.7746 5.7746 5.7746 5.9499 5.9499 5.9499 5.9499 6.3903 6.3903 6.3903 6.3903 6.5719 6.5719 6.5719 6.5719 9.2357 9.2357 9.2357 9.2357 9.4903 9.4903 9.4903 9.4903 10.4589 10.4589 10.4589 10.4589 11.0082 11.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5180 ( 8312 PWs) bands (ev): -35.3833 -35.3833 -35.3833 -35.3833 -16.3745 -16.3745 -16.3745 -16.3745 -14.9517 -14.9517 -14.9517 -14.9517 -14.9282 -14.9282 -14.9282 -14.9282 -3.0210 -3.0210 -3.0210 -3.0210 -2.9265 -2.9265 -2.9265 -2.9265 3.1264 3.1264 3.1264 3.1264 3.3002 3.3002 3.3002 3.3002 3.3667 3.3667 3.3667 3.3667 3.5263 3.5263 3.5263 3.5263 3.8060 3.8060 3.8060 3.8060 4.2763 4.2763 4.2763 4.2763 4.4864 4.4864 4.4864 4.4864 5.4501 5.4501 5.4501 5.4501 6.0457 6.0457 6.0457 6.0457 6.3877 6.3877 6.3877 6.3877 7.1162 7.1162 7.1162 7.1162 9.4060 9.4060 9.4060 9.4060 9.7131 9.7131 9.7131 9.7131 9.8049 9.8049 9.8049 9.8049 10.3365 10.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7770 ( 8304 PWs) bands (ev): -35.3830 -35.3830 -35.3830 -35.3830 -16.3764 -16.3764 -16.3764 -16.3764 -14.9577 -14.9577 -14.9577 -14.9577 -14.9269 -14.9269 -14.9269 -14.9269 -2.9397 -2.9397 -2.9397 -2.9397 -2.9190 -2.9190 -2.9190 -2.9190 3.1255 3.1255 3.1255 3.1255 3.2677 3.2677 3.2677 3.2677 3.3312 3.3312 3.3312 3.3312 3.4337 3.4337 3.4337 3.4337 3.8019 3.8019 3.8019 3.8019 4.1859 4.1859 4.1859 4.1859 4.4211 4.4211 4.4211 4.4211 5.4850 5.4850 5.4850 5.4850 5.8573 5.8573 5.8573 5.8573 6.6536 6.6536 6.6536 6.6536 7.4596 7.4596 7.4596 7.4596 9.2942 9.2942 9.2942 9.2942 9.5665 9.5665 9.5665 9.5665 9.6367 9.6367 9.6367 9.6368 10.1825 10.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1732 ev ! total energy = -401.63557971 Ry Harris-Foulkes estimate = -401.63557971 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.77092444 Ry hartree contribution = 86.76211332 Ry xc contribution = -95.08471780 Ry ewald contribution = -291.54205080 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file YAgTe2.save init_run : 12.03s CPU 23.40s WALL ( 1 calls) electrons : 182.24s CPU 186.89s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 7.00s WALL ( 1 calls) potinit : 0.31s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 157.85s CPU 160.50s WALL ( 11 calls) sum_band : 20.13s CPU 20.57s WALL ( 11 calls) v_of_rho : 0.24s CPU 1.04s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.22s CPU 0.63s WALL ( 11 calls) newd : 4.09s CPU 4.29s WALL ( 11 calls) mix_rho : 0.29s CPU 1.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.36s WALL ( 552 calls) cegterg : 151.79s CPU 154.27s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.73s WALL ( 264 calls) addusdens : 1.58s CPU 1.58s WALL ( 11 calls) Called by *egterg: h_psi : 76.91s CPU 78.30s WALL ( 1201 calls) s_psi : 8.64s CPU 8.66s WALL ( 1201 calls) g_psi : 0.17s CPU 0.19s WALL ( 913 calls) cdiaghg : 42.20s CPU 42.10s WALL ( 1153 calls) cegterg:over : 12.15s CPU 11.95s WALL ( 913 calls) cegterg:upda : 3.59s CPU 3.83s WALL ( 913 calls) cegterg:last : 1.84s CPU 1.91s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 57.81s CPU 58.43s WALL ( 1201 calls) h_psi:vnl : 18.88s CPU 19.58s WALL ( 1201 calls) add_vuspsi : 7.73s CPU 8.06s WALL ( 1201 calls) General routines calbec : 15.35s CPU 15.68s WALL ( 1465 calls) fft : 0.39s CPU 1.97s WALL ( 335 calls) ffts : 0.08s CPU 0.09s WALL ( 88 calls) fftw : 66.46s CPU 66.99s WALL ( 266168 calls) interpolate : 0.13s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 45.34s CPU 43.20s WALL ( 266591 calls) PWSCF : 3m25.72s CPU 4m 5.92s WALL This run was terminated on: 23:35: 9 9Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=