Program PWSCF v.5.1.1 starts on 19Jul2015 at 17:38:31 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 14 4 6411 732 114 Max 62 15 5 6420 753 123 Sum 2941 703 199 307957 35663 5591 bravais-lattice index = 14 lattice parameter (alat) = 8.1976 a.u. unit-cell volume = 1129.8051 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.197631 celldm(2)= 1.000000 celldm(3)= 2.368142 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.368142 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.422272 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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.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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 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 - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1407573), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2309401 0.1407573), wk = 0.0533333 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4618802 0.1407573), wk = 0.0533333 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.3464102 0.1407573), wk = 0.0533333 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.5773503 0.1407573), wk = 0.0533333 k( 11) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.2309401 -0.1407573), wk = 0.0533333 k( 13) = ( -0.2000000 0.1154701 0.1407573), wk = 0.0266667 k( 14) = ( 0.2000000 -0.1154701 0.1407573), wk = 0.0266667 k( 15) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0266667 k( 16) = ( 0.0000000 0.4618802 -0.1407573), wk = 0.0533333 k( 17) = ( -0.4000000 0.2309401 0.1407573), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2309401 0.1407573), wk = 0.0266667 k( 19) = ( -0.2000000 0.3464102 -0.0000000), wk = 0.0533333 k( 20) = ( -0.2000000 0.3464102 -0.1407573), wk = 0.0533333 k( 21) = ( 0.2000000 -0.3464102 -0.1407573), wk = 0.0533333 k( 22) = ( -0.4000000 0.4618802 -0.0000000), wk = 0.0266667 k( 23) = ( 0.2000000 -0.5773503 -0.1407573), wk = 0.0533333 k( 24) = ( -0.4000000 0.4618802 0.1407573), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0533333 k( 13) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 15) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 19) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 20) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 21) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0533333 k( 22) = ( -0.4000000 0.6000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.2000000 -0.6000000 -0.3333333), wk = 0.0533333 k( 24) = ( -0.4000000 0.6000000 0.3333333), wk = 0.0533333 Dense grid: 307957 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 35663 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 202, 64) NL pseudopotentials 0.31 Mb ( 101, 204) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6413) G-vector shells 0.02 Mb ( 3024) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 202, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 53.98775, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 40.2 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 5.9 total cpu time spent up to now is 73.5 secs total energy = -386.83980041 Ry Harris-Foulkes estimate = -386.86866514 Ry estimated scf accuracy < 0.09234762 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.6 secs total energy = -386.83549798 Ry Harris-Foulkes estimate = -386.84453716 Ry estimated scf accuracy < 0.02742859 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 3.0 total cpu time spent up to now is 95.4 secs total energy = -386.84179976 Ry Harris-Foulkes estimate = -386.84414395 Ry estimated scf accuracy < 0.00514843 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.53E-06, avg # of iterations = 4.7 total cpu time spent up to now is 112.4 secs total energy = -386.84295939 Ry Harris-Foulkes estimate = -386.84365249 Ry estimated scf accuracy < 0.00244610 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 2.0 total cpu time spent up to now is 123.0 secs total energy = -386.84332303 Ry Harris-Foulkes estimate = -386.84334266 Ry estimated scf accuracy < 0.00009901 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.2 total cpu time spent up to now is 137.2 secs total energy = -386.84337155 Ry Harris-Foulkes estimate = -386.84336870 Ry estimated scf accuracy < 0.00001208 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.7 total cpu time spent up to now is 148.7 secs total energy = -386.84336733 Ry Harris-Foulkes estimate = -386.84337341 Ry estimated scf accuracy < 0.00001254 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 159.5 secs total energy = -386.84337053 Ry Harris-Foulkes estimate = -386.84336973 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 4.3 total cpu time spent up to now is 177.2 secs total energy = -386.84337106 Ry Harris-Foulkes estimate = -386.84337074 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.07E-10, avg # of iterations = 2.8 total cpu time spent up to now is 187.7 secs total energy = -386.84337122 Ry Harris-Foulkes estimate = -386.84337107 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 200.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4419 PWs) bands (ev): -4.3788 -4.3788 -3.5588 -3.5588 -3.5468 -3.5468 -1.3654 -1.3654 -1.3394 -1.3394 -1.2652 -1.2652 -1.2397 -1.2397 -1.2003 -1.2003 -1.1540 -1.1540 -0.7560 -0.7560 -0.7123 -0.7123 -0.6383 -0.6383 -0.5805 -0.5805 -0.5705 -0.5705 -0.5231 -0.5231 -0.5047 -0.5047 -0.4782 -0.4782 -0.4743 -0.4743 3.1773 3.1773 3.1859 3.1859 6.1038 6.1038 6.5029 6.5029 6.9491 6.9491 7.3370 7.3370 7.4207 7.4207 7.5253 7.5253 7.6432 7.6432 8.3921 8.3921 10.3400 10.3400 10.3461 10.3461 12.1795 12.1795 12.2464 12.2464 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 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 0.1408 ( 4412 PWs) bands (ev): -4.2722 -4.2685 -3.9715 -3.9634 -3.2197 -3.2119 -1.4040 -1.3867 -1.3176 -1.3004 -1.2807 -1.2736 -1.2418 -1.2278 -1.2236 -1.1923 -1.1667 -1.1423 -0.7846 -0.7727 -0.7108 -0.6694 -0.6462 -0.6186 -0.5966 -0.5829 -0.5651 -0.5487 -0.5438 -0.5116 -0.5086 -0.5079 -0.5018 -0.4974 -0.4481 -0.4394 2.3995 2.4063 4.4433 4.4434 5.7714 5.7866 6.3339 6.4994 6.6308 6.7921 6.8441 6.8443 7.2150 7.4386 7.5374 7.6217 7.6939 7.7536 9.3486 9.3519 10.1877 10.2000 10.2097 10.2282 12.0078 12.0274 12.1340 12.2027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4452 PWs) bands (ev): -4.1409 -4.1378 -3.5121 -3.5051 -3.4593 -3.4569 -1.3510 -1.3423 -1.3275 -1.3107 -1.2663 -1.2350 -1.2240 -1.2158 -1.1904 -1.1557 -1.1269 -1.0514 -0.7383 -0.7269 -0.7164 -0.6704 -0.6134 -0.5883 -0.5798 -0.5623 -0.5564 -0.5438 -0.5308 -0.5027 -0.4964 -0.4857 -0.4489 -0.4038 -0.3984 -0.3777 3.1407 3.2024 3.4424 3.4912 4.8714 4.8894 5.1531 5.2896 5.9620 5.9829 6.3943 6.4390 6.5575 6.7290 7.0295 7.0608 7.3946 7.6179 9.6698 9.7521 10.1237 10.2263 10.8485 10.8783 11.4848 11.5283 12.0316 12.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1408 ( 4455 PWs) bands (ev): -4.0448 -4.0403 -3.8172 -3.8101 -3.2436 -3.2349 -1.3844 -1.3695 -1.3063 -1.2905 -1.2619 -1.2408 -1.2334 -1.2030 -1.1885 -1.1589 -1.1177 -1.0601 -0.7572 -0.7531 -0.6943 -0.6410 -0.6164 -0.5897 -0.5784 -0.5680 -0.5598 -0.5363 -0.5287 -0.5046 -0.4946 -0.4920 -0.4711 -0.4548 -0.3315 -0.3100 2.7141 2.7211 4.1435 4.1866 4.4555 4.5141 5.2554 5.3871 6.1131 6.1398 6.4497 6.5381 6.7337 6.7990 6.9071 6.9823 7.2390 7.2934 9.6855 9.7603 10.1108 10.1606 10.5649 10.6259 11.7520 11.7622 11.9926 12.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4470 PWs) bands (ev): -3.6727 -3.6667 -3.4641 -3.4581 -3.3031 -3.3017 -1.3377 -1.3291 -1.2999 -1.2765 -1.2405 -1.2199 -1.1987 -1.1747 -1.1364 -1.0986 -0.9649 -0.9295 -0.7264 -0.7250 -0.6991 -0.6503 -0.5720 -0.5611 -0.5379 -0.5291 -0.5233 -0.5216 -0.4868 -0.4760 -0.4694 -0.4220 -0.3527 -0.3237 0.0200 0.0376 2.5138 2.5421 3.0367 3.0486 3.5882 3.6148 4.9301 4.9917 5.1082 5.1785 5.6773 5.7444 6.0251 6.2594 6.4734 6.5047 6.7586 6.9937 8.4972 8.5676 9.6760 9.7008 10.0929 10.1108 10.9633 10.9672 11.3177 11.3345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1408 ( 4476 PWs) bands (ev): -3.6297 -3.6270 -3.5387 -3.5339 -3.2704 -3.2627 -1.3757 -1.3548 -1.2939 -1.2741 -1.2652 -1.2471 -1.2020 -1.1749 -1.0609 -1.0073 -1.0021 -0.9692 -0.7671 -0.7437 -0.6818 -0.6358 -0.5739 -0.5539 -0.5469 -0.5379 -0.5216 -0.5007 -0.4920 -0.4742 -0.4590 -0.4368 -0.2103 -0.1826 -0.1214 -0.0880 2.6954 2.7108 2.8548 2.8832 3.7989 3.8553 4.3450 4.3469 5.4245 5.4355 5.8301 5.9032 6.0449 6.1572 6.2899 6.5782 6.6815 7.0867 8.7925 9.0001 9.2031 9.2945 10.3820 10.4092 11.2254 11.2971 11.5035 11.6718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4474 PWs) bands (ev): -3.7791 -3.7736 -3.4340 -3.4237 -3.3729 -3.3693 -1.3470 -1.3231 -1.3059 -1.2997 -1.2392 -1.2256 -1.2195 -1.1909 -1.0955 -1.0502 -1.0483 -0.9778 -0.7388 -0.7127 -0.6949 -0.6434 -0.5966 -0.5681 -0.5510 -0.5410 -0.5403 -0.5210 -0.5006 -0.4818 -0.4562 -0.4554 -0.2995 -0.2689 -0.1736 -0.1579 2.8584 2.9251 3.4943 3.5525 3.7039 3.7462 4.7631 4.8656 5.2851 5.3521 5.4237 5.5291 5.6348 5.6733 5.9098 6.0954 7.4249 7.4261 9.6249 9.6765 9.7500 9.8641 11.0965 11.1099 11.6335 11.6538 11.9387 11.9393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1408 ( 4474 PWs) bands (ev): -3.7257 -3.7208 -3.5743 -3.5699 -3.2824 -3.2759 -1.3734 -1.3554 -1.2790 -1.2625 -1.2468 -1.2331 -1.2083 -1.1759 -1.1387 -1.0932 -1.0045 -0.9756 -0.7520 -0.7342 -0.6642 -0.6213 -0.6005 -0.5615 -0.5518 -0.5461 -0.5321 -0.5206 -0.5044 -0.4934 -0.4577 -0.4453 -0.3930 -0.3590 -0.0634 -0.0383 3.0415 3.1097 3.3689 3.4224 3.5286 3.5640 4.5840 4.6172 5.0810 5.1114 5.6262 5.6991 6.0073 6.1082 6.3724 6.4261 7.0219 7.0840 9.4028 9.4443 10.1131 10.1584 10.3542 10.4062 11.6315 11.6914 11.7778 11.8258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4482 PWs) bands (ev): -3.5068 -3.5063 -3.4044 -3.4032 -3.3127 -3.3098 -1.3444 -1.3143 -1.2995 -1.2882 -1.2283 -1.2204 -1.1888 -1.1273 -1.0413 -1.0403 -0.9568 -0.9504 -0.7398 -0.6967 -0.6773 -0.6548 -0.5765 -0.5617 -0.5338 -0.5306 -0.5134 -0.5122 -0.4869 -0.4760 -0.3758 -0.3269 -0.2810 -0.2437 0.0960 0.1044 2.7140 2.7573 2.8089 2.8731 3.6349 3.6545 3.8902 3.9067 4.8161 4.9386 5.2611 5.3079 5.7115 5.7399 6.2672 6.2758 6.5524 6.5668 8.7191 8.7759 9.5864 9.6348 10.5281 10.5398 11.7437 11.8028 11.9017 11.9789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1408 ( 4475 PWs) bands (ev): -3.5040 -3.5003 -3.4227 -3.4148 -3.3013 -3.2962 -1.3730 -1.3596 -1.2681 -1.2591 -1.2435 -1.2176 -1.1752 -1.1340 -1.0515 -1.0171 -0.9663 -0.9525 -0.7561 -0.7255 -0.6432 -0.6299 -0.5724 -0.5496 -0.5299 -0.5230 -0.5121 -0.5087 -0.4943 -0.4805 -0.3874 -0.3677 -0.1990 -0.1536 -0.0018 0.0254 2.5613 2.5738 2.9782 2.9945 3.8019 3.8694 4.2268 4.2633 4.6272 4.6868 4.9929 5.0330 5.4462 5.4886 5.8949 5.9448 6.9168 6.9937 9.2482 9.3082 9.7958 9.8738 10.3601 10.4330 11.5097 11.5629 12.0091 12.0730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155 0.0000 ( 4452 PWs) bands (ev): -4.1409 -4.1378 -3.5121 -3.5051 -3.4593 -3.4569 -1.3510 -1.3423 -1.3275 -1.3107 -1.2663 -1.2351 -1.2240 -1.2157 -1.1904 -1.1556 -1.1268 -1.0515 -0.7383 -0.7270 -0.7164 -0.6704 -0.6134 -0.5883 -0.5798 -0.5623 -0.5565 -0.5438 -0.5308 -0.5027 -0.4964 -0.4857 -0.4489 -0.4038 -0.3984 -0.3777 3.1407 3.2024 3.4424 3.4912 4.8714 4.8894 5.1531 5.2896 5.9620 5.9829 6.3943 6.4391 6.5575 6.7290 7.0295 7.0608 7.3946 7.6179 9.6698 9.7521 10.1237 10.2263 10.8485 10.8783 11.4848 11.5283 12.0315 12.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1408 ( 4455 PWs) bands (ev): -4.0576 -4.0534 -3.7926 -3.7851 -3.2583 -3.2498 -1.3862 -1.3699 -1.2974 -1.2863 -1.2681 -1.2475 -1.2368 -1.1992 -1.1966 -1.1731 -1.1021 -1.0527 -0.7635 -0.7477 -0.6757 -0.6637 -0.6057 -0.5988 -0.5808 -0.5609 -0.5532 -0.5350 -0.5253 -0.5162 -0.5032 -0.4842 -0.4767 -0.4558 -0.3241 -0.2879 2.7038 2.7120 3.8878 3.9114 4.7554 4.8271 5.6477 5.7108 5.8922 6.0902 6.2898 6.3083 6.5016 6.5207 6.9059 6.9750 7.2949 7.3930 9.7602 9.8422 10.2059 10.2524 11.0476 11.0487 11.2815 11.3470 11.9557 12.0047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1155 0.1408 ( 4455 PWs) bands (ev): -4.0576 -4.0534 -3.7926 -3.7851 -3.2583 -3.2498 -1.3862 -1.3699 -1.2974 -1.2863 -1.2681 -1.2475 -1.2368 -1.1992 -1.1966 -1.1731 -1.1021 -1.0527 -0.7635 -0.7477 -0.6758 -0.6638 -0.6057 -0.5988 -0.5808 -0.5609 -0.5532 -0.5351 -0.5253 -0.5161 -0.5032 -0.4841 -0.4767 -0.4558 -0.3241 -0.2879 2.7038 2.7120 3.8878 3.9114 4.7554 4.8271 5.6477 5.7107 5.8922 6.0902 6.2898 6.3083 6.5016 6.5207 6.9059 6.9750 7.2949 7.3930 9.7602 9.8422 10.2059 10.2524 11.0476 11.0487 11.2815 11.3470 11.9558 12.0047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1155 0.1408 ( 4455 PWs) bands (ev): -4.0448 -4.0403 -3.8172 -3.8101 -3.2436 -3.2349 -1.3844 -1.3695 -1.3063 -1.2905 -1.2620 -1.2408 -1.2334 -1.2030 -1.1885 -1.1589 -1.1177 -1.0601 -0.7572 -0.7531 -0.6943 -0.6410 -0.6164 -0.5897 -0.5784 -0.5680 -0.5598 -0.5363 -0.5287 -0.5046 -0.4946 -0.4920 -0.4711 -0.4548 -0.3315 -0.3100 2.7141 2.7211 4.1435 4.1865 4.4555 4.5141 5.2554 5.3871 6.1131 6.1398 6.4497 6.5381 6.7337 6.7990 6.9071 6.9823 7.2390 7.2934 9.6855 9.7603 10.1108 10.1606 10.5649 10.6259 11.7520 11.7622 11.9924 12.0409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.0000 ( 4470 PWs) bands (ev): -3.6727 -3.6667 -3.4641 -3.4581 -3.3031 -3.3017 -1.3377 -1.3291 -1.2999 -1.2765 -1.2405 -1.2198 -1.1987 -1.1747 -1.1364 -1.0986 -0.9649 -0.9295 -0.7264 -0.7250 -0.6991 -0.6503 -0.5720 -0.5611 -0.5379 -0.5291 -0.5233 -0.5215 -0.4868 -0.4760 -0.4694 -0.4220 -0.3527 -0.3237 0.0200 0.0376 2.5138 2.5421 3.0368 3.0486 3.5882 3.6148 4.9301 4.9917 5.1082 5.1785 5.6773 5.7444 6.0251 6.2594 6.4734 6.5047 6.7586 6.9937 8.4972 8.5676 9.6760 9.7008 10.0929 10.1108 10.9633 10.9672 11.3177 11.3345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1408 ( 4476 PWs) bands (ev): -3.6669 -3.6627 -3.4730 -3.4697 -3.2967 -3.2926 -1.3758 -1.3465 -1.2871 -1.2769 -1.2576 -1.2359 -1.1931 -1.1584 -1.1173 -1.0861 -0.9763 -0.9316 -0.7560 -0.7472 -0.6595 -0.6513 -0.5673 -0.5503 -0.5444 -0.5263 -0.5150 -0.5060 -0.5012 -0.4712 -0.4570 -0.4106 -0.3854 -0.3638 0.0664 0.0956 2.5155 2.5329 3.0827 3.0912 3.7020 3.7351 4.2349 4.2677 5.6663 5.6969 5.7501 5.8574 6.0980 6.1337 6.3633 6.5565 6.7730 6.9679 8.8620 8.9164 8.9885 9.0450 10.4896 10.5452 10.8408 10.8886 11.8542 11.8859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2309 0.1408 ( 4476 PWs) bands (ev): -3.6669 -3.6627 -3.4730 -3.4697 -3.2967 -3.2926 -1.3758 -1.3465 -1.2871 -1.2769 -1.2577 -1.2359 -1.1931 -1.1584 -1.1173 -1.0861 -0.9763 -0.9316 -0.7559 -0.7472 -0.6595 -0.6513 -0.5673 -0.5503 -0.5444 -0.5263 -0.5151 -0.5060 -0.5012 -0.4712 -0.4570 -0.4106 -0.3854 -0.3638 0.0664 0.0956 2.5155 2.5329 3.0827 3.0912 3.7020 3.7351 4.2349 4.2677 5.6663 5.6969 5.7501 5.8574 6.0980 6.1337 6.3633 6.5565 6.7730 6.9679 8.8620 8.9164 8.9885 9.0450 10.4896 10.5452 10.8408 10.8886 11.8543 11.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309 0.1408 ( 4476 PWs) bands (ev): -3.6297 -3.6270 -3.5387 -3.5339 -3.2704 -3.2627 -1.3758 -1.3548 -1.2939 -1.2741 -1.2652 -1.2471 -1.2020 -1.1748 -1.0609 -1.0073 -1.0020 -0.9692 -0.7671 -0.7437 -0.6818 -0.6358 -0.5740 -0.5539 -0.5469 -0.5379 -0.5216 -0.5007 -0.4920 -0.4742 -0.4591 -0.4367 -0.2102 -0.1826 -0.1214 -0.0881 2.6954 2.7108 2.8548 2.8832 3.7989 3.8553 4.3450 4.3469 5.4245 5.4355 5.8301 5.9032 6.0449 6.1572 6.2899 6.5782 6.6815 7.0867 8.7925 9.0001 9.2031 9.2945 10.3820 10.4092 11.2254 11.2971 11.5035 11.6718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464-0.0000 ( 4474 PWs) bands (ev): -3.7791 -3.7736 -3.4340 -3.4237 -3.3729 -3.3693 -1.3470 -1.3231 -1.3059 -1.2997 -1.2392 -1.2256 -1.2196 -1.1909 -1.0955 -1.0502 -1.0483 -0.9778 -0.7388 -0.7127 -0.6949 -0.6434 -0.5966 -0.5681 -0.5510 -0.5411 -0.5403 -0.5210 -0.5006 -0.4818 -0.4563 -0.4554 -0.2995 -0.2689 -0.1737 -0.1579 2.8584 2.9251 3.4943 3.5525 3.7039 3.7462 4.7631 4.8656 5.2851 5.3521 5.4237 5.5291 5.6348 5.6733 5.9098 6.0954 7.4249 7.4261 9.6249 9.6765 9.7501 9.8641 11.0965 11.1099 11.6335 11.6539 11.9389 11.9394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3464-0.1408 ( 4474 PWs) bands (ev): -3.7257 -3.7208 -3.5743 -3.5699 -3.2824 -3.2759 -1.3735 -1.3554 -1.2790 -1.2625 -1.2468 -1.2331 -1.2084 -1.1759 -1.1387 -1.0932 -1.0044 -0.9756 -0.7520 -0.7342 -0.6642 -0.6214 -0.6005 -0.5615 -0.5518 -0.5461 -0.5321 -0.5206 -0.5044 -0.4934 -0.4577 -0.4453 -0.3930 -0.3590 -0.0634 -0.0384 3.0415 3.1097 3.3689 3.4225 3.5286 3.5640 4.5840 4.6172 5.0810 5.1114 5.6262 5.6991 6.0073 6.1082 6.3724 6.4261 7.0219 7.0840 9.4028 9.4443 10.1131 10.1584 10.3542 10.4062 11.6315 11.6914 11.7778 11.8258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.1408 ( 4474 PWs) bands (ev): -3.7257 -3.7208 -3.5743 -3.5699 -3.2824 -3.2759 -1.3734 -1.3554 -1.2790 -1.2625 -1.2468 -1.2331 -1.2084 -1.1759 -1.1387 -1.0932 -1.0045 -0.9756 -0.7520 -0.7342 -0.6642 -0.6213 -0.6005 -0.5615 -0.5518 -0.5461 -0.5321 -0.5206 -0.5044 -0.4934 -0.4577 -0.4453 -0.3931 -0.3590 -0.0634 -0.0384 3.0415 3.1097 3.3689 3.4225 3.5286 3.5640 4.5840 4.6172 5.0810 5.1114 5.6262 5.6991 6.0073 6.1082 6.3724 6.4261 7.0219 7.0840 9.4028 9.4443 10.1131 10.1584 10.3542 10.4062 11.6315 11.6914 11.7778 11.8258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619-0.0000 ( 4482 PWs) bands (ev): -3.5068 -3.5063 -3.4044 -3.4032 -3.3127 -3.3098 -1.3444 -1.3143 -1.2995 -1.2882 -1.2283 -1.2204 -1.1888 -1.1273 -1.0413 -1.0402 -0.9568 -0.9504 -0.7398 -0.6967 -0.6773 -0.6548 -0.5765 -0.5617 -0.5338 -0.5306 -0.5134 -0.5122 -0.4869 -0.4760 -0.3758 -0.3269 -0.2810 -0.2437 0.0960 0.1044 2.7140 2.7573 2.8089 2.8731 3.6349 3.6545 3.8902 3.9067 4.8161 4.9386 5.2611 5.3079 5.7115 5.7399 6.2672 6.2758 6.5524 6.5668 8.7191 8.7759 9.5864 9.6348 10.5281 10.5398 11.7437 11.8028 11.9017 11.9789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.1408 ( 4475 PWs) bands (ev): -3.5040 -3.5003 -3.4227 -3.4148 -3.3013 -3.2962 -1.3730 -1.3596 -1.2681 -1.2591 -1.2435 -1.2176 -1.1752 -1.1340 -1.0515 -1.0171 -0.9663 -0.9525 -0.7561 -0.7255 -0.6432 -0.6299 -0.5724 -0.5496 -0.5298 -0.5230 -0.5121 -0.5087 -0.4943 -0.4805 -0.3874 -0.3677 -0.1990 -0.1536 -0.0018 0.0254 2.5613 2.5738 2.9782 2.9945 3.8019 3.8694 4.2268 4.2633 4.6272 4.6868 4.9929 5.0330 5.4462 5.4886 5.8949 5.9448 6.9168 6.9937 9.2482 9.3082 9.7958 9.8738 10.3601 10.4330 11.5097 11.5629 12.0091 12.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4619 0.1408 ( 4475 PWs) bands (ev): -3.5040 -3.5003 -3.4227 -3.4148 -3.3013 -3.2962 -1.3730 -1.3596 -1.2681 -1.2591 -1.2435 -1.2176 -1.1752 -1.1340 -1.0515 -1.0171 -0.9663 -0.9525 -0.7561 -0.7255 -0.6432 -0.6299 -0.5725 -0.5496 -0.5299 -0.5230 -0.5121 -0.5087 -0.4943 -0.4805 -0.3874 -0.3677 -0.1990 -0.1536 -0.0018 0.0254 2.5613 2.5738 2.9782 2.9945 3.8019 3.8694 4.2268 4.2633 4.6272 4.6868 4.9929 5.0330 5.4462 5.4886 5.8949 5.9448 6.9168 6.9937 9.2482 9.3082 9.7958 9.8738 10.3601 10.4330 11.5097 11.5629 12.0091 12.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1037 ev ! total energy = -386.84337143 Ry Harris-Foulkes estimate = -386.84337125 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.25888685 Ry hartree contribution = 92.52769546 Ry xc contribution = -118.67086540 Ry ewald contribution = -254.44131464 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdTe.save init_run : 9.86s CPU 19.12s WALL ( 1 calls) electrons : 157.86s CPU 160.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.87s WALL ( 1 calls) potinit : 0.69s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 121.49s CPU 122.38s WALL ( 12 calls) sum_band : 23.44s CPU 23.85s WALL ( 12 calls) v_of_rho : 0.61s CPU 1.49s WALL ( 12 calls) v_h : 0.03s CPU 0.05s WALL ( 12 calls) v_xc : 0.57s CPU 1.05s WALL ( 12 calls) newd : 12.87s CPU 12.91s WALL ( 12 calls) mix_rho : 0.57s CPU 1.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.26s WALL ( 600 calls) cegterg : 117.33s CPU 118.02s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.17s WALL ( 288 calls) addusdens : 6.15s CPU 6.16s WALL ( 12 calls) Called by *egterg: h_psi : 58.53s CPU 59.92s WALL ( 1235 calls) s_psi : 8.51s CPU 8.64s WALL ( 1235 calls) g_psi : 0.11s CPU 0.12s WALL ( 923 calls) cdiaghg : 33.93s CPU 33.74s WALL ( 1187 calls) cegterg:over : 8.83s CPU 8.59s WALL ( 923 calls) cegterg:upda : 1.74s CPU 2.04s WALL ( 923 calls) cegterg:last : 0.86s CPU 0.95s WALL ( 298 calls) Called by h_psi: h_psi:vloc : 43.09s CPU 43.67s WALL ( 1235 calls) h_psi:vnl : 15.38s CPU 16.13s WALL ( 1235 calls) add_vuspsi : 6.08s CPU 6.46s WALL ( 1235 calls) General routines calbec : 12.41s CPU 12.65s WALL ( 1523 calls) fft : 1.45s CPU 2.03s WALL ( 366 calls) ffts : 0.05s CPU 0.07s WALL ( 96 calls) fftw : 41.91s CPU 42.37s WALL ( 254692 calls) interpolate : 0.25s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 28.63s CPU 28.37s WALL ( 255154 calls) PWSCF : 2m56.05s CPU 3m31.59s WALL This run was terminated on: 17:42: 2 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=