Program PWSCF v.5.1.1 starts on 23Jun2015 at 11: 3: 7 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 2436 1067 159 Max 45 26 8 2444 1090 166 Sum 2129 1229 349 117155 51723 7781 bravais-lattice index = 14 lattice parameter (alat) = 9.0896 a.u. unit-cell volume = 1189.8676 (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)= 1.584407 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 1.584407 ) 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 0.631151 ) 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 ) ( 0.7922037 ) 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 ) ( 0.7922037 ) 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 0.2103836), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2103836), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2103836), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.2103836), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2103836), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.2103836), wk = 0.0533333 k( 13) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 14) = ( -0.2000000 0.2000000 -0.2103836), wk = 0.0533333 k( 15) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 16) = ( -0.2000000 0.4000000 -0.2103836), wk = 0.1066667 k( 17) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 18) = ( -0.4000000 0.4000000 -0.2103836), 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: 117155 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 51723 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 ( 2441) G-vector shells 0.01 Mb ( 1225) 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 48.5 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 63.2 secs total energy = -372.06341820 Ry Harris-Foulkes estimate = -373.96337572 Ry estimated scf accuracy < 4.42965128 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 2.1 total cpu time spent up to now is 74.7 secs total energy = -372.82556806 Ry Harris-Foulkes estimate = -372.90360013 Ry estimated scf accuracy < 0.23251867 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 4.2 total cpu time spent up to now is 95.9 secs total energy = -372.99017419 Ry Harris-Foulkes estimate = -373.06938318 Ry estimated scf accuracy < 0.15138502 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.7 total cpu time spent up to now is 108.5 secs total energy = -373.03167022 Ry Harris-Foulkes estimate = -373.03555463 Ry estimated scf accuracy < 0.03520823 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 4.4 total cpu time spent up to now is 126.4 secs total energy = -373.02062895 Ry Harris-Foulkes estimate = -373.05113068 Ry estimated scf accuracy < 0.05971168 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 4.1 total cpu time spent up to now is 140.3 secs total energy = -373.03314370 Ry Harris-Foulkes estimate = -373.03323330 Ry estimated scf accuracy < 0.00048968 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-07, avg # of iterations = 5.1 total cpu time spent up to now is 162.1 secs total energy = -373.03592161 Ry Harris-Foulkes estimate = -373.03612732 Ry estimated scf accuracy < 0.00032650 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 4.9 total cpu time spent up to now is 183.1 secs total energy = -373.03602545 Ry Harris-Foulkes estimate = -373.03613167 Ry estimated scf accuracy < 0.00029660 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 192.0 secs total energy = -373.03602157 Ry Harris-Foulkes estimate = -373.03604289 Ry estimated scf accuracy < 0.00006586 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 3.8 total cpu time spent up to now is 209.8 secs total energy = -373.03605836 Ry Harris-Foulkes estimate = -373.03605969 Ry estimated scf accuracy < 0.00000743 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 218.7 secs total energy = -373.03605777 Ry Harris-Foulkes estimate = -373.03605851 Ry estimated scf accuracy < 0.00000432 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 227.6 secs total energy = -373.03605753 Ry Harris-Foulkes estimate = -373.03605794 Ry estimated scf accuracy < 0.00000277 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 236.7 secs total energy = -373.03605742 Ry Harris-Foulkes estimate = -373.03605763 Ry estimated scf accuracy < 0.00000153 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 3.1 total cpu time spent up to now is 250.8 secs total energy = -373.03605773 Ry Harris-Foulkes estimate = -373.03605773 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 1.3 total cpu time spent up to now is 260.1 secs total energy = -373.03605771 Ry Harris-Foulkes estimate = -373.03605773 Ry estimated scf accuracy < 0.00000024 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 269.0 secs total energy = -373.03605763 Ry Harris-Foulkes estimate = -373.03605771 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 4.2 total cpu time spent up to now is 285.1 secs total energy = -373.03605769 Ry Harris-Foulkes estimate = -373.03605769 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 3.4 total cpu time spent up to now is 297.1 secs total energy = -373.03605769 Ry Harris-Foulkes estimate = -373.03605769 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 306.0 secs total energy = -373.03605768 Ry Harris-Foulkes estimate = -373.03605769 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 1.2 total cpu time spent up to now is 315.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6431 PWs) bands (ev): -13.9491 -13.9491 -12.8732 -12.8732 -12.8567 -12.8567 -11.6954 -11.6954 -11.5618 -11.5618 -11.4636 -11.4636 -11.4467 -11.4467 -11.0050 -11.0050 -6.4912 -6.4912 -4.4122 -4.4122 -4.4033 -4.4033 -0.9442 -0.9442 -0.1793 -0.1793 0.0626 0.0626 0.4851 0.4851 0.5796 0.5796 1.3685 1.3685 1.5889 1.5889 1.7588 1.7588 1.7646 1.7646 2.7930 2.7930 2.8912 2.8912 2.9200 2.9200 3.0072 3.0072 3.1537 3.1537 3.6523 3.6523 3.6870 3.6870 3.9561 3.9561 4.3832 4.3832 4.5825 4.5825 4.7270 4.7270 4.7271 4.7271 5.1670 5.1670 5.4245 5.4245 5.4283 5.4283 6.3464 6.3464 9.3782 9.3782 9.7957 9.7957 9.9965 9.9965 10.9169 10.9169 11.0850 11.0850 11.3123 11.3123 11.3987 11.3987 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 0.2104 ( 6460 PWs) bands (ev): -13.8131 -13.8087 -13.4272 -13.4175 -12.2800 -12.2584 -11.7848 -11.7689 -11.6867 -11.6722 -11.6213 -11.6005 -11.2384 -11.2214 -11.0495 -11.0421 -6.2654 -6.2555 -5.5594 -5.5467 -2.9473 -2.9471 -1.3906 -1.3722 -0.8157 -0.7304 -0.3311 -0.1989 0.6526 0.8142 0.9123 1.1157 1.6665 1.6779 1.6827 1.7925 1.7997 1.8418 2.1375 2.1480 2.4630 2.5286 2.6820 2.7066 2.7879 2.8044 2.8634 2.9398 3.0317 3.0520 3.4659 3.4953 3.7634 3.7814 3.8407 3.8516 4.0655 4.0884 4.1852 4.1958 4.9566 4.9615 5.0854 5.0863 5.0879 5.0920 5.5227 5.5287 5.9096 5.9213 6.2843 6.2915 9.6318 9.6482 9.6655 9.8459 10.3674 10.4721 10.4896 10.5870 10.7878 10.9146 11.0603 11.2507 11.6447 11.6619 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 ( 6462 PWs) bands (ev): -13.8350 -13.8349 -12.9174 -12.9150 -12.7584 -12.7522 -11.8322 -11.8042 -11.7132 -11.6700 -11.6250 -11.6209 -11.3415 -11.3094 -11.0117 -10.9993 -6.2141 -6.2137 -4.5639 -4.5475 -4.1801 -4.1637 -1.1797 -1.1732 -1.0110 -0.8749 -0.4584 -0.2215 0.6238 0.7967 0.8349 0.8917 1.2443 1.2527 1.5133 1.5905 1.7797 1.7829 2.0113 2.0243 2.7506 2.7620 2.8484 2.9082 3.1283 3.1334 3.1689 3.1700 3.3974 3.4037 3.5177 3.5354 3.8689 3.8756 4.1207 4.1216 4.3023 4.3055 4.5236 4.5324 4.7640 4.7722 4.7781 4.7867 5.0247 5.0285 5.5194 5.5633 5.6393 5.6797 6.4181 6.4221 9.2810 9.5028 9.7172 9.9126 9.9795 10.1286 10.2046 10.4131 11.0742 11.1376 11.3495 11.3734 11.6354 11.9011 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 0.2104 ( 6461 PWs) bands (ev): -13.7069 -13.7025 -13.3493 -13.3396 -12.3491 -12.3250 -11.9830 -11.9550 -11.7355 -11.7065 -11.5568 -11.5357 -11.2772 -11.2670 -11.0774 -11.0653 -6.0136 -6.0035 -5.3942 -5.3807 -3.1221 -3.0873 -1.9222 -1.8733 -0.7915 -0.6330 -0.1373 0.0479 0.1083 0.2716 0.7988 0.9407 1.3091 1.3470 1.6139 1.6438 1.9206 1.9469 2.2496 2.3169 2.5006 2.5703 2.6432 2.6977 3.0616 3.1058 3.1484 3.1657 3.3615 3.3803 3.6131 3.6203 3.8158 3.8524 4.0454 4.0684 4.2270 4.2406 4.3284 4.3482 4.8321 4.8360 4.9639 4.9709 5.1222 5.1280 5.4999 5.5142 5.9947 6.0305 6.3347 6.3486 9.3893 9.5271 9.7568 9.8965 9.9757 10.2911 10.4760 10.5161 10.7339 10.8589 11.0764 11.2132 11.7176 11.7894 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 ( 6480 PWs) bands (ev): -13.5268 -13.5258 -13.1500 -13.1467 -12.4626 -12.4503 -12.0804 -12.0599 -11.8930 -11.8597 -11.8589 -11.8191 -11.1870 -11.1599 -11.0699 -11.0494 -5.5881 -5.5802 -4.9755 -4.9565 -3.5185 -3.4959 -2.4766 -2.4577 -1.0780 -0.9354 -0.8405 -0.6771 0.8308 0.9843 1.0021 1.0138 1.1318 1.2270 1.2614 1.3401 1.8362 1.9361 1.9550 2.0608 2.8039 2.8221 2.8353 2.8655 3.1510 3.1510 3.2507 3.2637 3.6870 3.6899 3.8192 3.8322 4.0122 4.0134 4.3842 4.3988 4.4870 4.5036 4.5339 4.5526 4.7546 4.7671 4.7677 4.7711 5.2176 5.2207 5.6382 5.6861 5.9440 5.9919 6.3052 6.3182 9.1625 9.2409 9.6659 9.7397 9.8076 9.9161 10.0981 10.3812 11.3380 11.4398 11.5668 11.5788 11.7892 12.0151 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 0.2104 ( 6469 PWs) bands (ev): -13.4369 -13.4336 -13.2419 -13.2369 -12.4857 -12.4756 -12.3098 -12.2976 -11.7205 -11.6927 -11.6104 -11.5981 -11.2427 -11.2272 -11.1509 -11.1340 -5.4770 -5.4688 -5.1849 -5.1759 -3.2326 -3.2069 -2.7404 -2.7233 -0.7726 -0.5639 -0.5174 -0.3428 0.1149 0.2716 0.3960 0.5640 1.2683 1.2813 1.3612 1.3762 2.1862 2.2412 2.2976 2.3465 2.5400 2.6158 2.6565 2.6816 3.1602 3.1680 3.2321 3.2383 3.7887 3.7933 3.9144 3.9271 4.1129 4.1182 4.2534 4.2585 4.5884 4.5899 4.6115 4.6325 4.7104 4.7150 4.8057 4.8154 5.3380 5.3608 5.6368 5.6585 5.9677 6.0005 6.2207 6.2295 9.2748 9.4270 9.5969 9.7290 9.9299 9.9626 10.2367 10.2823 10.7562 10.8126 11.0929 11.1885 12.0587 12.1447 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 ( 6470 PWs) bands (ev): -13.7235 -13.7230 -12.8270 -12.8226 -12.8056 -12.7956 -11.8790 -11.8775 -11.8410 -11.8399 -11.6480 -11.6346 -11.3059 -11.2754 -11.0814 -11.0702 -5.9827 -5.9792 -4.4872 -4.4338 -4.2451 -4.2300 -1.7454 -1.7404 -0.9788 -0.8710 -0.4461 -0.2836 0.6910 0.7746 0.7810 0.9269 1.0044 1.0259 1.4286 1.4424 1.9482 2.0686 2.2441 2.2663 2.6396 2.6901 3.0397 3.0761 3.2544 3.2563 3.2709 3.2779 3.3590 3.3827 3.7375 3.7849 3.8208 3.8254 4.2120 4.2150 4.2863 4.2920 4.4027 4.4112 4.7060 4.7108 4.8225 4.8248 4.9069 4.9089 5.7266 5.8046 5.8231 5.8305 6.4150 6.4268 9.0665 9.0684 9.6937 9.8069 10.1910 10.2496 10.3935 10.5190 11.2070 11.3016 11.3675 11.5056 11.7026 11.8212 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 0.2104 ( 6467 PWs) bands (ev): -13.6027 -13.5983 -13.2688 -13.2589 -12.4070 -12.3834 -12.1021 -12.0788 -11.7256 -11.6950 -11.5743 -11.5652 -11.3087 -11.2982 -11.1467 -11.1352 -5.7926 -5.7815 -5.2326 -5.2162 -3.3228 -3.2940 -2.3296 -2.2944 -0.6993 -0.5627 -0.0448 0.0254 0.1885 0.2472 0.6786 0.8160 1.2062 1.2759 1.3536 1.4171 1.9091 1.9112 2.1514 2.1849 2.6300 2.6864 2.7727 2.7958 3.3008 3.3085 3.3435 3.3493 3.4439 3.4493 3.7124 3.7221 3.9559 3.9669 4.2132 4.2340 4.3148 4.3209 4.4080 4.4200 4.7580 4.7658 4.8853 4.8896 5.0822 5.0879 5.5389 5.5572 6.0605 6.1002 6.3219 6.3382 9.0899 9.3031 9.6550 9.9413 10.0098 10.1560 10.5389 10.7291 10.8831 10.9416 11.1074 11.3196 11.6938 11.7702 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 ( 6485 PWs) bands (ev): -13.4225 -13.4208 -13.0530 -13.0482 -12.5428 -12.5333 -12.1916 -12.1808 -11.8819 -11.8714 -11.7509 -11.7406 -11.2562 -11.2310 -11.1801 -11.1628 -5.4496 -5.4386 -4.8813 -4.8515 -3.6829 -3.6775 -2.7629 -2.7608 -0.8679 -0.8055 -0.5791 -0.4992 0.7263 0.7808 0.8226 0.8311 0.9223 1.0389 1.1247 1.2045 2.0963 2.1842 2.4082 2.4665 2.6742 2.6919 2.7638 2.7919 3.4328 3.4417 3.5398 3.5455 3.6578 3.6752 3.8442 3.8576 3.9227 3.9322 4.3577 4.3781 4.4521 4.4603 4.5187 4.5232 4.6686 4.6736 4.7585 4.7668 4.9858 4.9964 5.6416 5.6765 6.0756 6.1021 6.3020 6.3189 8.9250 9.0338 9.4260 9.5632 10.3145 10.4123 10.5476 10.6471 11.3630 11.5489 11.5801 11.7075 11.7303 11.9504 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 0.2104 ( 6483 PWs) bands (ev): -13.3374 -13.3336 -13.1487 -13.1426 -12.5279 -12.5177 -12.3651 -12.3540 -11.7075 -11.6834 -11.6195 -11.6060 -11.3281 -11.3098 -11.2556 -11.2405 -5.3113 -5.2984 -5.0258 -5.0069 -3.5062 -3.4958 -3.0630 -3.0482 -0.5604 -0.4772 -0.2761 -0.2045 0.3068 0.4334 0.5117 0.6275 1.0797 1.0965 1.1857 1.2168 1.9424 1.9864 2.0363 2.0727 2.6891 2.7643 2.8297 2.8800 3.4635 3.4703 3.4906 3.4949 3.8283 3.8364 3.9308 3.9525 4.1145 4.1181 4.3411 4.3488 4.5294 4.5396 4.6250 4.6330 4.6544 4.6666 4.7700 4.7781 5.2182 5.2341 5.6871 5.7067 5.8915 5.9165 6.1396 6.1481 9.1409 9.2961 9.5825 9.7940 10.0554 10.0994 10.3629 10.4560 10.9602 11.0965 11.1896 11.3644 11.9990 12.0970 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 ( 6468 PWs) bands (ev): -13.1429 -13.1398 -12.8248 -12.8162 -12.7601 -12.7599 -12.4651 -12.4566 -11.7790 -11.7781 -11.6897 -11.6860 -11.3654 -11.3601 -11.3530 -11.3470 -5.1322 -5.1301 -4.8574 -4.8313 -3.7357 -3.7249 -3.3088 -3.3066 -0.5251 -0.5099 -0.3566 -0.3313 0.5781 0.5963 0.6065 0.6146 0.8046 0.9045 0.9262 0.9379 2.3633 2.3688 2.4679 2.4871 2.7869 2.8342 3.0497 3.0589 3.5297 3.5640 3.6236 3.6283 3.7111 3.7147 4.0443 4.0600 4.1593 4.1726 4.4005 4.4021 4.4054 4.4068 4.5393 4.5491 4.6331 4.6406 4.6958 4.7120 4.8123 4.8164 5.3401 5.3480 6.0680 6.0731 6.1440 6.1554 9.0932 9.1915 9.4039 9.4571 10.7145 10.7863 10.8438 10.8828 11.5116 11.6239 11.6671 11.7633 11.8854 11.9686 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 0.2104 ( 6486 PWs) bands (ev): -13.0813 -13.0769 -12.9387 -12.9318 -12.6715 -12.6647 -12.5460 -12.5382 -11.6688 -11.6582 -11.6297 -11.6172 -11.4530 -11.4391 -11.4245 -11.4164 -4.9247 -4.9136 -4.7290 -4.7026 -3.9212 -3.9047 -3.6542 -3.6425 -0.2316 -0.2007 -0.0816 -0.0255 0.4598 0.5563 0.5973 0.6343 0.9291 0.9379 0.9636 0.9930 1.7477 1.7689 1.7833 1.8031 2.9403 3.0245 3.1572 3.1702 3.5819 3.5883 3.7649 3.7755 3.9683 3.9770 4.0154 4.0168 4.2160 4.2341 4.3032 4.3128 4.5494 4.5525 4.5758 4.5831 4.6543 4.6615 4.7194 4.7264 5.1845 5.1868 5.5148 5.5233 5.8108 5.8198 5.9157 5.9275 9.3229 9.4216 9.6023 9.7509 10.2602 10.2856 10.4014 10.5061 11.3874 11.4496 11.5154 11.7062 11.9429 12.0320 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 ( 6470 PWs) bands (ev): -13.7235 -13.7230 -12.8270 -12.8226 -12.8056 -12.7956 -11.8790 -11.8775 -11.8410 -11.8399 -11.6480 -11.6346 -11.3059 -11.2754 -11.0814 -11.0702 -5.9827 -5.9792 -4.4872 -4.4338 -4.2451 -4.2300 -1.7454 -1.7404 -0.9788 -0.8710 -0.4461 -0.2836 0.6910 0.7746 0.7810 0.9269 1.0044 1.0259 1.4286 1.4424 1.9482 2.0686 2.2441 2.2663 2.6396 2.6901 3.0397 3.0761 3.2544 3.2563 3.2709 3.2779 3.3590 3.3827 3.7375 3.7849 3.8208 3.8254 4.2120 4.2150 4.2863 4.2920 4.4027 4.4112 4.7060 4.7108 4.8225 4.8248 4.9069 4.9089 5.7266 5.8046 5.8231 5.8305 6.4150 6.4268 9.0665 9.0684 9.6937 9.8069 10.1910 10.2496 10.3935 10.5190 11.2070 11.3016 11.3675 11.5056 11.7026 11.8212 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 0.2000-0.2104 ( 6467 PWs) bands (ev): -13.6027 -13.5983 -13.2688 -13.2589 -12.4070 -12.3834 -12.1021 -12.0788 -11.7256 -11.6950 -11.5743 -11.5652 -11.3087 -11.2982 -11.1467 -11.1352 -5.7926 -5.7815 -5.2326 -5.2162 -3.3228 -3.2940 -2.3296 -2.2944 -0.6993 -0.5627 -0.0448 0.0254 0.1885 0.2472 0.6786 0.8160 1.2062 1.2759 1.3536 1.4171 1.9091 1.9112 2.1514 2.1849 2.6300 2.6864 2.7727 2.7958 3.3008 3.3085 3.3435 3.3493 3.4439 3.4493 3.7124 3.7221 3.9559 3.9669 4.2132 4.2340 4.3148 4.3209 4.4080 4.4200 4.7580 4.7658 4.8853 4.8896 5.0822 5.0879 5.5389 5.5572 6.0605 6.1002 6.3219 6.3382 9.0899 9.3031 9.6550 9.9413 10.0098 10.1560 10.5389 10.7291 10.8831 10.9416 11.1074 11.3196 11.6938 11.7702 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 ( 6485 PWs) bands (ev): -13.4225 -13.4208 -13.0530 -13.0482 -12.5428 -12.5333 -12.1916 -12.1808 -11.8819 -11.8714 -11.7509 -11.7406 -11.2562 -11.2310 -11.1801 -11.1628 -5.4496 -5.4386 -4.8813 -4.8515 -3.6829 -3.6775 -2.7629 -2.7608 -0.8679 -0.8055 -0.5791 -0.4992 0.7263 0.7808 0.8226 0.8311 0.9223 1.0389 1.1247 1.2045 2.0963 2.1842 2.4082 2.4665 2.6742 2.6919 2.7638 2.7919 3.4328 3.4417 3.5398 3.5455 3.6578 3.6752 3.8442 3.8576 3.9227 3.9322 4.3577 4.3781 4.4521 4.4603 4.5187 4.5232 4.6686 4.6736 4.7585 4.7668 4.9858 4.9964 5.6416 5.6765 6.0756 6.1021 6.3020 6.3189 8.9250 9.0338 9.4260 9.5632 10.3145 10.4123 10.5476 10.6471 11.3630 11.5489 11.5801 11.7075 11.7303 11.9504 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 0.4000-0.2104 ( 6483 PWs) bands (ev): -13.3374 -13.3336 -13.1487 -13.1426 -12.5279 -12.5177 -12.3651 -12.3540 -11.7075 -11.6834 -11.6195 -11.6060 -11.3281 -11.3098 -11.2556 -11.2405 -5.3113 -5.2984 -5.0258 -5.0069 -3.5062 -3.4958 -3.0630 -3.0482 -0.5604 -0.4772 -0.2761 -0.2045 0.3068 0.4334 0.5117 0.6275 1.0797 1.0965 1.1857 1.2168 1.9424 1.9864 2.0363 2.0727 2.6891 2.7643 2.8297 2.8800 3.4635 3.4703 3.4906 3.4949 3.8283 3.8364 3.9308 3.9525 4.1145 4.1181 4.3411 4.3488 4.5294 4.5396 4.6250 4.6330 4.6544 4.6666 4.7700 4.7781 5.2182 5.2341 5.6871 5.7067 5.8915 5.9165 6.1396 6.1481 9.1409 9.2961 9.5825 9.7940 10.0554 10.0994 10.3629 10.4560 10.9602 11.0965 11.1896 11.3644 11.9990 12.0970 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 ( 6468 PWs) bands (ev): -13.1429 -13.1398 -12.8248 -12.8162 -12.7601 -12.7599 -12.4651 -12.4566 -11.7790 -11.7781 -11.6897 -11.6860 -11.3654 -11.3601 -11.3530 -11.3470 -5.1322 -5.1301 -4.8574 -4.8313 -3.7357 -3.7249 -3.3088 -3.3066 -0.5251 -0.5099 -0.3566 -0.3313 0.5781 0.5963 0.6065 0.6146 0.8046 0.9045 0.9262 0.9379 2.3633 2.3688 2.4679 2.4871 2.7869 2.8342 3.0497 3.0589 3.5297 3.5640 3.6236 3.6283 3.7111 3.7147 4.0443 4.0600 4.1593 4.1726 4.4005 4.4021 4.4054 4.4068 4.5393 4.5491 4.6331 4.6406 4.6958 4.7120 4.8123 4.8164 5.3401 5.3480 6.0680 6.0731 6.1440 6.1554 9.0932 9.1915 9.4039 9.4571 10.7145 10.7863 10.8438 10.8828 11.5116 11.6239 11.6671 11.7633 11.8854 11.9686 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 0.4000-0.2104 ( 6486 PWs) bands (ev): -13.0813 -13.0769 -12.9387 -12.9318 -12.6715 -12.6647 -12.5460 -12.5382 -11.6688 -11.6582 -11.6297 -11.6172 -11.4530 -11.4391 -11.4245 -11.4164 -4.9247 -4.9136 -4.7290 -4.7026 -3.9212 -3.9047 -3.6542 -3.6425 -0.2316 -0.2007 -0.0816 -0.0255 0.4598 0.5563 0.5973 0.6343 0.9291 0.9379 0.9636 0.9930 1.7477 1.7689 1.7833 1.8031 2.9403 3.0245 3.1572 3.1702 3.5819 3.5883 3.7649 3.7755 3.9683 3.9770 4.0154 4.0168 4.2160 4.2341 4.3032 4.3128 4.5494 4.5525 4.5758 4.5831 4.6543 4.6615 4.7194 4.7264 5.1845 5.1868 5.5148 5.5233 5.8108 5.8198 5.9157 5.9275 9.3229 9.4216 9.6023 9.7509 10.2602 10.2856 10.4014 10.5061 11.3874 11.4496 11.5154 11.7062 11.9429 12.0319 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 7.2692 ev ! total energy = -373.03605768 Ry Harris-Foulkes estimate = -373.03605768 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.92115493 Ry hartree contribution = 93.08059947 Ry xc contribution = -126.49633818 Ry ewald contribution = -244.69916403 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file TeO2.save init_run : 11.24s CPU 22.61s WALL ( 1 calls) electrons : 260.82s CPU 266.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 4.56s WALL ( 1 calls) potinit : 0.49s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 223.22s CPU 226.96s WALL ( 20 calls) sum_band : 28.39s CPU 29.18s WALL ( 20 calls) v_of_rho : 0.43s CPU 1.23s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.40s CPU 0.88s WALL ( 21 calls) newd : 8.65s CPU 8.81s WALL ( 21 calls) mix_rho : 0.46s CPU 1.24s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.48s WALL ( 738 calls) cegterg : 215.68s CPU 219.27s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.31s CPU 3.35s WALL ( 360 calls) addusdens : 2.88s CPU 2.94s WALL ( 20 calls) Called by *egterg: h_psi : 103.62s CPU 105.66s WALL ( 1357 calls) s_psi : 15.53s CPU 15.60s WALL ( 1357 calls) g_psi : 0.21s CPU 0.22s WALL ( 979 calls) cdiaghg : 60.15s CPU 60.01s WALL ( 1339 calls) cegterg:over : 17.07s CPU 16.93s WALL ( 979 calls) cegterg:upda : 4.89s CPU 5.12s WALL ( 979 calls) cegterg:last : 3.14s CPU 3.22s WALL ( 389 calls) Called by h_psi: h_psi:vloc : 72.01s CPU 72.99s WALL ( 1357 calls) h_psi:vnl : 31.44s CPU 32.41s WALL ( 1357 calls) add_vuspsi : 12.55s CPU 12.98s WALL ( 1357 calls) General routines calbec : 25.83s CPU 26.36s WALL ( 1717 calls) fft : 0.98s CPU 1.90s WALL ( 635 calls) ffts : 0.14s CPU 0.15s WALL ( 164 calls) fftw : 80.99s CPU 82.09s WALL ( 390244 calls) interpolate : 0.31s CPU 0.35s WALL ( 164 calls) Parallel routines fft_scatter : 53.47s CPU 53.64s WALL ( 391043 calls) PWSCF : 4m40.19s CPU 5m31.13s WALL This run was terminated on: 11: 8:37 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=