Program PWSCF v.5.1.1 starts on 18Jul2015 at 9:10:18 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 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 44 25 7 2434 1067 159 Max 45 26 8 2440 1086 166 Sum 2129 1229 349 117051 51659 7781 bravais-lattice index = 14 lattice parameter (alat) = 9.0896 a.u. unit-cell volume = 1188.6185 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.089582 celldm(2)= 1.000000 celldm(3)= 1.582744 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 1.582744 ) 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 0.631814 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) (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 - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7913721 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7913721 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 18 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 0.2106047), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2106047), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2106047), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.2106047), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2106047), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.2106047), wk = 0.0533333 k( 13) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 14) = ( -0.2000000 0.2000000 -0.2106047), wk = 0.0533333 k( 15) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 16) = ( -0.2000000 0.4000000 -0.2106047), wk = 0.1066667 k( 17) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 18) = ( -0.4000000 0.4000000 -0.2106047), 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 = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 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 = 0.1066667 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 14) = ( -0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 15) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 16) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.1066667 k( 17) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 18) = ( -0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 117051 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 51659 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 300, 86) NL pseudopotentials 0.57 Mb ( 150, 248) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2440) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 300, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 71.99912, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 64.3 secs per-process dynamical memory: 44.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 81.0 secs total energy = -372.14595639 Ry Harris-Foulkes estimate = -374.02662174 Ry estimated scf accuracy < 4.38586040 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-03, avg # of iterations = 2.4 total cpu time spent up to now is 93.2 secs total energy = -372.88290851 Ry Harris-Foulkes estimate = -372.96519285 Ry estimated scf accuracy < 0.24061727 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 4.6 total cpu time spent up to now is 116.0 secs total energy = -373.04075691 Ry Harris-Foulkes estimate = -373.12080314 Ry estimated scf accuracy < 0.15032767 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 4.3 total cpu time spent up to now is 130.6 secs total energy = -373.08308306 Ry Harris-Foulkes estimate = -373.09674446 Ry estimated scf accuracy < 0.05606294 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-05, avg # of iterations = 3.6 total cpu time spent up to now is 144.0 secs total energy = -373.07946646 Ry Harris-Foulkes estimate = -373.09374113 Ry estimated scf accuracy < 0.02636671 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 3.3 total cpu time spent up to now is 157.2 secs total energy = -373.08660257 Ry Harris-Foulkes estimate = -373.08720983 Ry estimated scf accuracy < 0.00103407 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.44E-06, avg # of iterations = 8.5 total cpu time spent up to now is 183.7 secs total energy = -373.08783830 Ry Harris-Foulkes estimate = -373.08792697 Ry estimated scf accuracy < 0.00023154 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 4.6 total cpu time spent up to now is 196.9 secs total energy = -373.08788934 Ry Harris-Foulkes estimate = -373.08788583 Ry estimated scf accuracy < 0.00001938 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 4.1 total cpu time spent up to now is 214.4 secs total energy = -373.08790057 Ry Harris-Foulkes estimate = -373.08790197 Ry estimated scf accuracy < 0.00000263 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 232.7 secs total energy = -373.08790132 Ry Harris-Foulkes estimate = -373.08790236 Ry estimated scf accuracy < 0.00000295 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 244.1 secs total energy = -373.08790116 Ry Harris-Foulkes estimate = -373.08790148 Ry estimated scf accuracy < 0.00000069 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 3.9 total cpu time spent up to now is 261.4 secs total energy = -373.08790163 Ry Harris-Foulkes estimate = -373.08790171 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 270.3 secs total energy = -373.08790159 Ry Harris-Foulkes estimate = -373.08790164 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 285.9 secs total energy = -373.08790165 Ry Harris-Foulkes estimate = -373.08790165 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 1.0 total cpu time spent up to now is 294.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6431 PWs) bands (ev): -13.9407 -13.9407 -12.8480 -12.8480 -12.8335 -12.8335 -11.5120 -11.5120 -11.4695 -11.4695 -11.4346 -11.4346 -11.4236 -11.4236 -11.3803 -11.3803 -5.8465 -5.8465 -4.2964 -4.2964 -4.2941 -4.2941 -0.7874 -0.7874 -0.3329 -0.3329 0.2356 0.2356 0.7556 0.7556 0.8435 0.8435 1.3200 1.3200 1.4395 1.4395 1.8115 1.8115 1.8558 1.8558 2.9396 2.9396 2.9589 2.9589 2.9910 2.9910 3.0042 3.0042 3.4889 3.4889 3.7560 3.7560 3.7719 3.7719 4.0281 4.0281 4.4709 4.4709 4.6282 4.6282 4.7076 4.7076 4.7140 4.7140 5.0950 5.0950 5.0960 5.0960 5.2584 5.2584 5.7496 5.7496 9.2613 9.2613 10.2074 10.2074 10.6243 10.6243 10.6427 10.6427 11.4212 11.4212 11.4529 11.4529 11.9878 11.9878 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 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 0.2106 ( 6452 PWs) bands (ev): -13.8020 -13.7985 -13.4096 -13.4015 -12.2527 -12.2318 -11.7540 -11.7320 -11.5239 -11.5202 -11.5095 -11.4958 -11.3420 -11.3294 -11.2793 -11.2787 -5.7233 -5.7174 -5.2404 -5.2338 -2.9631 -2.9574 -1.4523 -1.4316 -0.6147 -0.5415 -0.0708 0.0472 0.7291 0.8865 1.1023 1.3059 1.6280 1.6739 1.7098 1.7238 1.7810 1.7898 2.2019 2.2420 2.4345 2.5153 2.6079 2.6143 2.8925 2.9377 3.1499 3.1952 3.2213 3.2227 3.5584 3.5799 3.7932 3.8162 3.9282 3.9360 4.2135 4.2244 4.3617 4.3703 4.9802 4.9873 5.0487 5.0632 5.1416 5.1446 5.3703 5.3891 5.4516 5.4657 5.7437 5.7506 9.5068 9.6135 9.9404 10.4470 10.4937 10.6242 10.7186 10.9901 11.0097 11.0249 11.2540 11.3199 11.7807 11.8520 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 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 0.2000-0.0000 ( 6458 PWs) bands (ev): -13.8292 -13.8290 -12.8980 -12.8960 -12.7428 -12.7372 -11.8291 -11.8024 -11.6267 -11.6041 -11.5978 -11.5835 -11.2643 -11.2292 -11.1888 -11.1717 -5.6531 -5.6527 -4.4333 -4.4166 -4.0700 -4.0571 -1.1299 -1.1261 -0.8021 -0.6796 -0.2083 0.0203 0.7598 0.8070 0.9260 0.9759 1.2376 1.2642 1.4892 1.5940 1.7279 1.7678 2.0085 2.0410 2.8780 2.8960 2.9524 2.9789 3.2857 3.2860 3.3248 3.3526 3.4588 3.4867 3.5267 3.5368 3.9092 3.9380 4.1712 4.1716 4.3449 4.3500 4.5395 4.5592 4.8374 4.8455 4.8505 4.8545 5.1197 5.1270 5.2191 5.2409 5.2900 5.3385 5.9274 5.9338 9.1253 9.3833 9.8497 10.2268 10.3490 10.3757 10.6402 10.7472 11.4507 11.4966 11.6971 11.7162 11.9356 12.0241 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 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 0.2000 0.2106 ( 6457 PWs) bands (ev): -13.6984 -13.6949 -13.3348 -13.3268 -12.3379 -12.3162 -11.9854 -11.9641 -11.6256 -11.5991 -11.4404 -11.4338 -11.3351 -11.3289 -11.2018 -11.1908 -5.5370 -5.5311 -5.1055 -5.0966 -3.0757 -3.0489 -1.8537 -1.8189 -0.5955 -0.4534 0.0079 0.1657 0.2824 0.4182 0.8643 1.0096 1.3082 1.3318 1.6000 1.6328 1.9390 1.9891 2.3012 2.3734 2.4734 2.5367 2.7868 2.8488 3.1620 3.1890 3.3010 3.3473 3.4266 3.4486 3.6651 3.6686 3.8174 3.8503 4.0614 4.0928 4.3851 4.4008 4.4589 4.4725 4.8755 4.8822 5.0223 5.0327 5.1261 5.1293 5.3621 5.3743 5.5538 5.5887 5.8621 5.8777 9.3347 9.5518 9.9617 10.2173 10.2998 10.4406 10.6025 10.7072 10.8858 11.0133 11.3719 11.4409 12.0194 12.1448 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 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 0.4000-0.0000 ( 6478 PWs) bands (ev): -13.5254 -13.5248 -13.1447 -13.1422 -12.4754 -12.4639 -12.1431 -12.1237 -11.8049 -11.7793 -11.7760 -11.7432 -11.1354 -11.1075 -11.0941 -11.0724 -5.2137 -5.2051 -4.7664 -4.7476 -3.4024 -3.3841 -2.3610 -2.3454 -0.7909 -0.6339 -0.5623 -0.3781 0.8269 0.9286 0.9385 1.0125 1.1519 1.2617 1.2729 1.3488 1.7667 1.8801 1.8828 2.0106 3.0462 3.0610 3.0693 3.1245 3.2816 3.2836 3.3392 3.3487 3.7244 3.7376 3.7457 3.7465 4.0732 4.0746 4.2176 4.2263 4.5533 4.5677 4.6622 4.6713 4.8132 4.8237 4.8972 4.9036 5.0381 5.0672 5.3676 5.3924 5.7073 5.7437 6.0405 6.0434 9.1349 9.3759 9.6304 9.8318 10.2384 10.2683 10.5909 10.8757 11.3803 11.4387 11.5791 11.7747 12.0830 12.3132 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 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 0.4000 0.2106 ( 6461 PWs) bands (ev): -13.4329 -13.4304 -13.2345 -13.2302 -12.5034 -12.4945 -12.3331 -12.3245 -11.6363 -11.6119 -11.5378 -11.5205 -11.2294 -11.2108 -11.1675 -11.1524 -5.1423 -5.1366 -4.9351 -4.9261 -3.0839 -3.0619 -2.5771 -2.5678 -0.5652 -0.3639 -0.3190 -0.1367 0.1649 0.3413 0.4136 0.5984 1.2241 1.2451 1.3275 1.3434 2.2280 2.2930 2.3620 2.4123 2.5992 2.6906 2.7030 2.7564 3.3216 3.3307 3.3690 3.3774 3.8074 3.8120 3.8991 3.9086 4.0798 4.0918 4.1918 4.2065 4.7234 4.7408 4.7427 4.7560 4.8375 4.8438 4.8621 4.8748 5.1809 5.1932 5.4644 5.4816 5.6533 5.6695 5.9234 5.9346 9.2590 9.4966 9.6548 9.8608 10.0650 10.1430 10.3704 10.3775 11.1540 11.3336 11.6124 11.7038 12.3182 12.4422 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 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 = 0.2000 0.2000-0.0000 ( 6466 PWs) bands (ev): -13.7211 -13.7204 -12.8316 -12.8315 -12.7784 -12.7690 -11.9716 -11.9557 -11.7866 -11.7806 -11.4732 -11.4631 -11.2650 -11.2472 -11.1955 -11.1724 -5.4948 -5.4935 -4.4018 -4.3539 -4.0606 -4.0473 -1.6576 -1.6524 -0.7405 -0.6153 -0.2832 -0.1014 0.7724 0.7973 0.8557 0.9671 0.9886 1.0912 1.4621 1.4758 1.9757 2.1027 2.1405 2.1629 2.7606 2.8299 3.1774 3.2028 3.3442 3.3514 3.4432 3.4443 3.5503 3.5856 3.6607 3.6618 3.8802 3.9367 4.2659 4.2713 4.2771 4.2859 4.3277 4.3345 4.8101 4.8144 4.8175 4.8189 5.0565 5.0583 5.4104 5.4718 5.5744 5.5799 5.9697 5.9725 9.0331 9.1086 10.0537 10.2588 10.3611 10.3958 10.5981 10.7265 11.4674 11.6128 11.6331 11.7359 11.9057 11.9664 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 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 = 0.2000 0.2000 0.2106 ( 6465 PWs) bands (ev): -13.5978 -13.5942 -13.2593 -13.2510 -12.4076 -12.3864 -12.1298 -12.1116 -11.6264 -11.6013 -11.4726 -11.4700 -11.3050 -11.2948 -11.2251 -11.2231 -5.3730 -5.3660 -4.9716 -4.9572 -3.2293 -3.2071 -2.2276 -2.2016 -0.5127 -0.3829 0.0710 0.1813 0.2829 0.3181 0.7469 0.8845 1.2238 1.3070 1.3493 1.4343 1.9702 2.0019 2.2070 2.2360 2.6984 2.7290 2.8077 2.8803 3.4041 3.4081 3.4414 3.4617 3.5718 3.5766 3.7213 3.7282 3.9248 3.9361 4.2679 4.3071 4.3842 4.3931 4.4633 4.4676 4.8370 4.8425 4.9432 4.9471 5.0743 5.0797 5.3708 5.3839 5.7107 5.7430 5.8973 5.9158 9.1824 9.3910 9.8748 10.2050 10.4193 10.5281 10.6377 10.6793 10.8611 10.9752 11.2735 11.3994 12.1135 12.2115 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 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 = 0.2000 0.4000-0.0000 ( 6473 PWs) bands (ev): -13.4272 -13.4254 -13.0577 -13.0537 -12.5622 -12.5519 -12.2678 -12.2541 -11.7927 -11.7858 -11.6341 -11.6246 -11.2095 -11.2052 -11.1644 -11.1521 -5.1240 -5.1135 -4.7055 -4.6757 -3.5088 -3.5037 -2.6223 -2.6195 -0.6342 -0.5501 -0.4093 -0.3049 0.7252 0.7710 0.8010 0.8224 0.9852 1.0912 1.1726 1.2365 2.0896 2.1746 2.3456 2.3949 2.8636 2.8787 3.0367 3.0611 3.5164 3.5204 3.6691 3.6768 3.7387 3.7454 3.8136 3.8168 3.9862 3.9894 4.2895 4.3057 4.4837 4.4908 4.5597 4.5686 4.6897 4.6975 4.8182 4.8287 4.8889 4.9043 5.3925 5.4263 5.8538 5.8760 5.9906 6.0014 9.1059 9.1889 9.7534 9.8930 10.4418 10.4989 10.5851 10.8652 11.3637 11.4804 11.5558 11.8131 12.1640 12.3165 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 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 = 0.2000 0.4000 0.2106 ( 6476 PWs) bands (ev): -13.3399 -13.3367 -13.1497 -13.1444 -12.5526 -12.5431 -12.4040 -12.3956 -11.6186 -11.6003 -11.5282 -11.5151 -11.2922 -11.2817 -11.2406 -11.2323 -5.0125 -5.0023 -4.8014 -4.7826 -3.3397 -3.3296 -2.9087 -2.8989 -0.3818 -0.2994 -0.1187 -0.0436 0.3628 0.4698 0.5893 0.6871 1.0783 1.0992 1.1912 1.2303 2.0261 2.0692 2.1066 2.1401 2.7565 2.8253 2.8878 2.9188 3.5878 3.5963 3.6456 3.6531 3.8783 3.8886 3.9719 3.9889 4.1110 4.1237 4.3231 4.3317 4.6144 4.6289 4.6602 4.6669 4.7474 4.7569 4.7788 4.7922 5.0758 5.0911 5.4706 5.4933 5.6583 5.6771 5.8540 5.8618 9.2799 9.4406 9.7960 9.9925 10.1932 10.2659 10.4981 10.5687 11.1081 11.2659 11.4846 11.6406 12.1390 12.2403 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 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 = 0.4000 0.4000-0.0000 ( 6460 PWs) bands (ev): -13.1620 -13.1583 -12.8534 -12.8532 -12.7892 -12.7836 -12.5314 -12.5205 -11.6629 -11.6614 -11.5048 -11.5020 -11.3927 -11.3851 -11.2988 -11.2820 -4.9060 -4.9052 -4.7096 -4.6851 -3.5021 -3.4945 -3.1236 -3.1209 -0.3895 -0.3853 -0.2758 -0.2450 0.6136 0.6240 0.6404 0.6456 0.8867 0.9656 0.9960 1.0050 2.5941 2.6278 2.6972 2.7310 2.8155 2.8169 2.9478 2.9718 3.6257 3.6336 3.7185 3.7443 3.8596 3.8708 4.1360 4.1672 4.3119 4.3197 4.3251 4.3307 4.4769 4.4778 4.4940 4.5012 4.5750 4.5811 4.6863 4.6896 4.7382 4.7526 5.2869 5.2978 5.7343 5.7453 5.8129 5.8231 9.3214 9.4044 9.7862 9.8221 10.5362 10.5432 10.7778 10.7951 11.5294 11.6223 11.6409 11.8849 12.2869 12.3825 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 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 = 0.4000 0.4000 0.2106 ( 6478 PWs) bands (ev): -13.0995 -13.0954 -12.9604 -12.9540 -12.7071 -12.6995 -12.5958 -12.5886 -11.5672 -11.5636 -11.4971 -11.4890 -11.4202 -11.4096 -11.3676 -11.3531 -4.6991 -4.6910 -4.5510 -4.5259 -3.7233 -3.7078 -3.4885 -3.4790 -0.1147 -0.0813 0.0153 0.0735 0.5306 0.6190 0.6817 0.7177 0.9739 0.9945 1.0162 1.0529 1.8656 1.8960 1.9087 1.9350 2.9873 3.0659 3.1508 3.1643 3.6987 3.7066 3.8503 3.8592 4.0924 4.1054 4.1885 4.1945 4.2919 4.3089 4.3841 4.4013 4.5503 4.5517 4.5742 4.5910 4.6359 4.6456 4.7358 4.7452 4.9791 4.9956 5.3719 5.3798 5.5551 5.5763 5.6261 5.6375 9.5364 9.6358 9.8962 10.0773 10.4016 10.4632 10.5772 10.7227 11.2469 11.3113 11.4152 11.6137 11.8160 11.9273 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 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 =-0.2000 0.2000 0.0000 ( 6466 PWs) bands (ev): -13.7211 -13.7204 -12.8316 -12.8315 -12.7784 -12.7690 -11.9716 -11.9557 -11.7866 -11.7806 -11.4732 -11.4631 -11.2650 -11.2472 -11.1955 -11.1724 -5.4948 -5.4935 -4.4018 -4.3539 -4.0606 -4.0473 -1.6576 -1.6524 -0.7405 -0.6153 -0.2832 -0.1014 0.7724 0.7973 0.8557 0.9671 0.9886 1.0912 1.4621 1.4758 1.9757 2.1027 2.1405 2.1629 2.7606 2.8299 3.1774 3.2028 3.3442 3.3514 3.4432 3.4443 3.5503 3.5856 3.6607 3.6618 3.8802 3.9367 4.2659 4.2713 4.2771 4.2859 4.3277 4.3345 4.8101 4.8144 4.8175 4.8189 5.0565 5.0583 5.4104 5.4718 5.5744 5.5799 5.9697 5.9725 9.0331 9.1086 10.0537 10.2588 10.3611 10.3958 10.5981 10.7265 11.4674 11.6128 11.6331 11.7359 11.9057 11.9664 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 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 =-0.2000 0.2000-0.2106 ( 6465 PWs) bands (ev): -13.5978 -13.5942 -13.2593 -13.2510 -12.4076 -12.3864 -12.1298 -12.1116 -11.6264 -11.6013 -11.4726 -11.4700 -11.3050 -11.2948 -11.2251 -11.2231 -5.3730 -5.3660 -4.9716 -4.9572 -3.2293 -3.2071 -2.2276 -2.2016 -0.5127 -0.3829 0.0710 0.1813 0.2829 0.3181 0.7469 0.8845 1.2238 1.3070 1.3493 1.4343 1.9702 2.0019 2.2070 2.2360 2.6984 2.7290 2.8077 2.8803 3.4041 3.4081 3.4414 3.4617 3.5718 3.5766 3.7213 3.7282 3.9248 3.9361 4.2679 4.3071 4.3842 4.3931 4.4633 4.4676 4.8370 4.8425 4.9432 4.9471 5.0743 5.0797 5.3708 5.3839 5.7107 5.7430 5.8973 5.9158 9.1824 9.3910 9.8748 10.2050 10.4193 10.5281 10.6377 10.6793 10.8611 10.9752 11.2735 11.3994 12.1135 12.2115 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 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 =-0.2000 0.4000-0.0000 ( 6473 PWs) bands (ev): -13.4272 -13.4254 -13.0577 -13.0537 -12.5622 -12.5519 -12.2678 -12.2541 -11.7927 -11.7858 -11.6341 -11.6246 -11.2095 -11.2052 -11.1644 -11.1521 -5.1240 -5.1135 -4.7055 -4.6757 -3.5088 -3.5037 -2.6223 -2.6195 -0.6342 -0.5501 -0.4093 -0.3049 0.7252 0.7710 0.8010 0.8224 0.9852 1.0912 1.1726 1.2365 2.0896 2.1746 2.3456 2.3949 2.8636 2.8787 3.0367 3.0611 3.5164 3.5204 3.6691 3.6768 3.7387 3.7454 3.8136 3.8168 3.9862 3.9894 4.2895 4.3057 4.4837 4.4908 4.5597 4.5686 4.6897 4.6975 4.8182 4.8287 4.8889 4.9043 5.3925 5.4263 5.8538 5.8760 5.9906 6.0014 9.1059 9.1889 9.7534 9.8930 10.4418 10.4989 10.5851 10.8652 11.3637 11.4804 11.5558 11.8131 12.1640 12.3166 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 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 =-0.2000 0.4000-0.2106 ( 6476 PWs) bands (ev): -13.3399 -13.3367 -13.1497 -13.1444 -12.5526 -12.5431 -12.4040 -12.3956 -11.6186 -11.6003 -11.5282 -11.5151 -11.2922 -11.2817 -11.2406 -11.2323 -5.0125 -5.0023 -4.8014 -4.7826 -3.3397 -3.3296 -2.9087 -2.8989 -0.3818 -0.2994 -0.1187 -0.0436 0.3628 0.4698 0.5893 0.6871 1.0783 1.0992 1.1912 1.2303 2.0261 2.0692 2.1066 2.1401 2.7565 2.8253 2.8878 2.9188 3.5878 3.5963 3.6456 3.6531 3.8783 3.8886 3.9719 3.9889 4.1110 4.1237 4.3231 4.3317 4.6144 4.6289 4.6602 4.6669 4.7474 4.7569 4.7788 4.7922 5.0758 5.0911 5.4706 5.4933 5.6583 5.6771 5.8540 5.8618 9.2799 9.4406 9.7960 9.9925 10.1932 10.2659 10.4981 10.5687 11.1081 11.2659 11.4846 11.6406 12.1390 12.2403 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 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 =-0.4000 0.4000 0.0000 ( 6460 PWs) bands (ev): -13.1620 -13.1583 -12.8534 -12.8532 -12.7892 -12.7836 -12.5314 -12.5205 -11.6629 -11.6614 -11.5048 -11.5020 -11.3927 -11.3851 -11.2988 -11.2820 -4.9060 -4.9052 -4.7096 -4.6851 -3.5021 -3.4945 -3.1236 -3.1209 -0.3895 -0.3853 -0.2758 -0.2450 0.6136 0.6240 0.6404 0.6456 0.8867 0.9656 0.9960 1.0050 2.5941 2.6278 2.6972 2.7310 2.8155 2.8169 2.9478 2.9718 3.6257 3.6336 3.7185 3.7443 3.8596 3.8708 4.1360 4.1672 4.3119 4.3197 4.3251 4.3307 4.4769 4.4778 4.4940 4.5012 4.5750 4.5811 4.6863 4.6896 4.7382 4.7526 5.2869 5.2978 5.7343 5.7453 5.8129 5.8231 9.3214 9.4044 9.7862 9.8221 10.5362 10.5432 10.7778 10.7951 11.5294 11.6223 11.6409 11.8849 12.2869 12.3825 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 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 =-0.4000 0.4000-0.2106 ( 6478 PWs) bands (ev): -13.0995 -13.0954 -12.9604 -12.9540 -12.7071 -12.6995 -12.5958 -12.5886 -11.5672 -11.5636 -11.4971 -11.4890 -11.4202 -11.4096 -11.3676 -11.3531 -4.6991 -4.6910 -4.5510 -4.5259 -3.7233 -3.7078 -3.4885 -3.4790 -0.1147 -0.0813 0.0153 0.0735 0.5306 0.6190 0.6817 0.7177 0.9739 0.9945 1.0162 1.0529 1.8656 1.8960 1.9087 1.9350 2.9873 3.0659 3.1508 3.1643 3.6987 3.7066 3.8503 3.8592 4.0924 4.1054 4.1885 4.1945 4.2919 4.3089 4.3841 4.4013 4.5503 4.5517 4.5742 4.5910 4.6359 4.6456 4.7358 4.7452 4.9791 4.9956 5.3719 5.3798 5.5551 5.5763 5.6261 5.6375 9.5364 9.6358 9.8962 10.0773 10.4016 10.4632 10.5772 10.7227 11.2469 11.3113 11.4152 11.6137 11.8160 11.9272 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 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 7.5124 ev ! total energy = -373.08790164 Ry Harris-Foulkes estimate = -373.08790165 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.73566701 Ry hartree contribution = 93.07538132 Ry xc contribution = -126.47440499 Ry ewald contribution = -244.95321096 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file TeO2.save init_run : 8.23s CPU 26.90s WALL ( 1 calls) electrons : 224.38s CPU 230.68s WALL ( 1 calls) Called by init_run: wfcinit : 3.98s CPU 4.78s WALL ( 1 calls) potinit : 0.77s CPU 2.75s WALL ( 1 calls) Called by electrons: c_bands : 195.82s CPU 198.67s WALL ( 15 calls) sum_band : 21.76s CPU 22.74s WALL ( 15 calls) v_of_rho : 0.57s CPU 1.70s WALL ( 16 calls) v_h : 0.13s CPU 0.16s WALL ( 16 calls) v_xc : 0.43s CPU 1.13s WALL ( 16 calls) newd : 6.61s CPU 7.12s WALL ( 16 calls) mix_rho : 0.32s CPU 1.79s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.38s WALL ( 558 calls) cegterg : 189.96s CPU 192.47s WALL ( 270 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.51s WALL ( 270 calls) addusdens : 2.23s CPU 2.29s WALL ( 15 calls) Called by *egterg: h_psi : 84.79s CPU 86.06s WALL ( 1225 calls) s_psi : 12.61s CPU 12.65s WALL ( 1225 calls) g_psi : 0.16s CPU 0.19s WALL ( 937 calls) cdiaghg : 62.63s CPU 62.76s WALL ( 1207 calls) cegterg:over : 14.74s CPU 14.53s WALL ( 937 calls) cegterg:upda : 4.45s CPU 4.67s WALL ( 937 calls) cegterg:last : 2.26s CPU 2.32s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 58.53s CPU 59.33s WALL ( 1225 calls) h_psi:vnl : 26.15s CPU 26.52s WALL ( 1225 calls) add_vuspsi : 10.19s CPU 10.61s WALL ( 1225 calls) General routines calbec : 21.23s CPU 21.17s WALL ( 1495 calls) fft : 1.16s CPU 2.80s WALL ( 480 calls) ffts : 0.07s CPU 0.24s WALL ( 124 calls) fftw : 65.32s CPU 66.11s WALL ( 308896 calls) interpolate : 0.26s CPU 0.48s WALL ( 124 calls) Parallel routines fft_scatter : 43.55s CPU 43.69s WALL ( 309500 calls) PWSCF : 4m 1.26s CPU 5m 7.97s WALL This run was terminated on: 9:15:22 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=