Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:25 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 19 5 1973 861 128 Max 35 20 6 1979 885 136 Sum 2465 1437 413 142235 62823 9529 bravais-lattice index = 14 lattice parameter (alat) = 9.0801 a.u. unit-cell volume = 1443.5826 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.080133 celldm(2)= 1.165036 celldm(3)= 1.698231 celldm(4)= 0.223931 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 1.165036 0.000000 ) a(3) = ( 0.000000 0.380286 1.655105 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.858342 -0.197217 ) b(3) = ( 0.000000 0.000000 0.604191 ) PseudoPot. # 1 for O read from file: /users/gautes/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: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2013971), wk = 0.0333333 k( 3) = ( 0.0000000 0.2145856 -0.0493043), wk = 0.0333333 k( 4) = ( 0.0000000 0.2145856 0.1520928), wk = 0.0333333 k( 5) = ( 0.0000000 0.2145856 -0.2507015), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4291711 0.0986087), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4291711 0.3000058), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2013971), wk = 0.0666667 k( 10) = ( 0.2000000 0.2145856 -0.0493043), wk = 0.0666667 k( 11) = ( 0.2000000 0.2145856 0.1520928), wk = 0.0666667 k( 12) = ( 0.2000000 0.2145856 -0.2507015), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4291711 0.0986087), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4291711 0.3000058), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2013971), wk = 0.0666667 k( 17) = ( 0.4000000 0.2145856 -0.0493043), wk = 0.0666667 k( 18) = ( 0.4000000 0.2145856 0.1520928), wk = 0.0666667 k( 19) = ( 0.4000000 0.2145856 -0.2507015), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4291711 0.0986087), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4291711 0.3000058), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 142235 G-vectors FFT dimensions: ( 54, 64, 90) Smooth grid: 62823 G-vectors FFT dimensions: ( 40, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 228, 100) NL pseudopotentials 0.48 Mb ( 114, 276) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 1974) G-vector shells 0.01 Mb ( 1954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 228, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.99912, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 19.0 secs total energy = -434.50691056 Ry Harris-Foulkes estimate = -438.67091028 Ry estimated scf accuracy < 5.43234156 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 4.0 total cpu time spent up to now is 33.8 secs total energy = -435.30386796 Ry Harris-Foulkes estimate = -440.17306943 Ry estimated scf accuracy < 11.38295909 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 5.2 total cpu time spent up to now is 46.3 secs total energy = -437.00876340 Ry Harris-Foulkes estimate = -437.52071070 Ry estimated scf accuracy < 1.63481922 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.7 total cpu time spent up to now is 59.4 secs total energy = -437.63465398 Ry Harris-Foulkes estimate = -437.66260486 Ry estimated scf accuracy < 0.07729740 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-05, avg # of iterations = 5.1 total cpu time spent up to now is 72.9 secs total energy = -437.64711728 Ry Harris-Foulkes estimate = -437.65524412 Ry estimated scf accuracy < 0.01649166 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 5.3 total cpu time spent up to now is 87.0 secs total energy = -437.65224178 Ry Harris-Foulkes estimate = -437.65410019 Ry estimated scf accuracy < 0.00519082 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-06, avg # of iterations = 3.5 total cpu time spent up to now is 97.4 secs total energy = -437.65291099 Ry Harris-Foulkes estimate = -437.65312233 Ry estimated scf accuracy < 0.00063524 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-07, avg # of iterations = 4.6 total cpu time spent up to now is 111.4 secs total energy = -437.65327756 Ry Harris-Foulkes estimate = -437.65332883 Ry estimated scf accuracy < 0.00015586 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.6 total cpu time spent up to now is 119.8 secs total energy = -437.65328860 Ry Harris-Foulkes estimate = -437.65329727 Ry estimated scf accuracy < 0.00002904 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 3.9 total cpu time spent up to now is 132.3 secs total energy = -437.65330011 Ry Harris-Foulkes estimate = -437.65330225 Ry estimated scf accuracy < 0.00000610 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 1.4 total cpu time spent up to now is 140.4 secs total energy = -437.65330046 Ry Harris-Foulkes estimate = -437.65330085 Ry estimated scf accuracy < 0.00000097 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 3.9 total cpu time spent up to now is 154.0 secs total energy = -437.65330123 Ry Harris-Foulkes estimate = -437.65330139 Ry estimated scf accuracy < 0.00000073 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 161.9 secs total energy = -437.65330119 Ry Harris-Foulkes estimate = -437.65330126 Ry estimated scf accuracy < 0.00000030 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.1 total cpu time spent up to now is 171.7 secs total energy = -437.65330122 Ry Harris-Foulkes estimate = -437.65330123 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.9 total cpu time spent up to now is 184.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7847 PWs) bands (ev): -15.7679 -15.7679 -14.3040 -14.3040 -14.0974 -14.0974 -13.5301 -13.5301 -13.4384 -13.4384 -13.3552 -13.3552 -13.0286 -13.0286 -12.6356 -12.6356 -12.5160 -12.5160 -12.3598 -12.3598 -7.4548 -7.4548 -6.7204 -6.7204 -5.3006 -5.3006 -2.9261 -2.9261 -2.2611 -2.2611 -2.0502 -2.0502 -1.8293 -1.8293 -1.2915 -1.2915 -0.8070 -0.8070 -0.5933 -0.5933 0.1731 0.1731 0.7075 0.7075 0.9510 0.9510 1.1562 1.1562 1.2342 1.2342 1.5498 1.5498 1.7230 1.7230 1.7820 1.7820 2.3262 2.3262 2.4329 2.4329 2.5011 2.5011 2.7191 2.7191 2.7274 2.7274 2.8959 2.8959 3.1688 3.1688 3.2811 3.2811 3.3170 3.3170 3.5247 3.5247 3.7073 3.7073 3.7805 3.7805 3.9685 3.9685 4.0710 4.0710 5.6065 5.6065 7.5525 7.5525 8.0191 8.0191 8.5104 8.5104 8.8187 8.8187 8.9832 8.9832 9.3827 9.3827 9.7515 9.7515 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2014 ( 7834 PWs) bands (ev): -15.7294 -15.7286 -14.6579 -14.6538 -13.6444 -13.6327 -13.5044 -13.5008 -13.4670 -13.4325 -13.3064 -13.2687 -13.0909 -13.0860 -12.8816 -12.8588 -12.4628 -12.4552 -12.3597 -12.3596 -7.4511 -7.4487 -6.8489 -6.8467 -4.9118 -4.9046 -3.0657 -3.0174 -2.8657 -2.8157 -2.0985 -2.0475 -1.6710 -1.6346 -1.3059 -1.1919 -0.6552 -0.5719 -0.4492 -0.4002 0.2584 0.3450 0.4383 0.5259 0.7552 0.7903 1.1170 1.1419 1.4465 1.4750 1.5098 1.5490 1.7786 1.8085 1.9185 1.9220 2.0881 2.1174 2.2480 2.2691 2.3763 2.3852 2.8232 2.8350 2.8826 2.9023 3.0349 3.0365 3.1027 3.1103 3.2614 3.2670 3.3846 3.4034 3.5920 3.5951 3.6424 3.6479 3.7518 3.7618 3.8625 3.8888 4.1036 4.1080 5.5831 5.5986 7.6464 7.7724 7.8174 7.9631 8.1806 8.3257 8.7190 8.8039 9.0068 9.0623 9.3321 9.6156 10.0073 10.1872 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 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 0.0000 0.0000 k = 0.0000 0.2146-0.0493 ( 7850 PWs) bands (ev): -15.6052 -15.6044 -14.4990 -14.4941 -14.0899 -14.0839 -13.9712 -13.9600 -13.2777 -13.2501 -13.1447 -13.1234 -12.9162 -12.9068 -12.6255 -12.6087 -12.5326 -12.5321 -12.4984 -12.4846 -7.1807 -7.1732 -6.7018 -6.7003 -5.4625 -5.4567 -3.2928 -3.2635 -2.3908 -2.3253 -1.9749 -1.9308 -1.2814 -1.2449 -1.1529 -1.0723 -0.7715 -0.7159 -0.5886 -0.5370 -0.0663 -0.0339 0.4175 0.4407 0.8642 0.9276 1.1304 1.1457 1.3156 1.3805 1.4303 1.4566 1.8026 1.8100 1.9418 1.9515 2.3346 2.3558 2.3904 2.4093 2.5315 2.5411 2.6784 2.6972 2.7508 2.7574 2.9331 2.9414 2.9679 2.9753 3.0942 3.1072 3.3041 3.3093 3.3640 3.3716 3.5568 3.5730 3.7496 3.7553 3.8255 3.8283 4.0190 4.0253 5.9461 5.9899 7.2535 7.3038 8.0885 8.1187 8.3637 8.4687 8.8511 9.0256 9.1709 9.2103 9.7427 9.8317 10.0457 10.0707 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 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 0.0000 0.0000 k = 0.0000 0.2146 0.1521 ( 7836 PWs) bands (ev): -15.5707 -15.5696 -14.5979 -14.5928 -14.3167 -14.3148 -13.5360 -13.5331 -13.2341 -13.2263 -13.1712 -13.1615 -12.9005 -12.8812 -12.8483 -12.8275 -12.5312 -12.5283 -12.4313 -12.4243 -7.4599 -7.4559 -6.5260 -6.5242 -4.9186 -4.9163 -3.9069 -3.8929 -2.4343 -2.4082 -1.9532 -1.8001 -1.6501 -1.4329 -0.9218 -0.8666 -0.5530 -0.4726 -0.4303 -0.3721 0.0163 0.0605 0.3766 0.4004 0.7722 0.8061 1.0196 1.0585 1.1495 1.1724 1.5916 1.6028 1.7185 1.7320 1.8761 1.8979 2.4001 2.4058 2.4213 2.4257 2.4540 2.4834 2.7441 2.7547 2.9014 2.9122 2.9547 2.9614 3.0642 3.0718 3.1668 3.1711 3.2597 3.2738 3.4386 3.4499 3.4599 3.4621 3.6868 3.7018 3.7431 3.7536 4.0142 4.0233 5.8849 5.9261 7.4056 7.4394 7.8514 8.0712 8.1092 8.2971 8.8098 9.0612 9.2455 9.3529 9.9978 10.0891 10.1306 10.4113 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 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 0.0000 0.0000 k = 0.0000 0.2146-0.2507 ( 7864 PWs) bands (ev): -15.5539 -15.5530 -14.7117 -14.7090 -14.2126 -14.2044 -13.4925 -13.4920 -13.2873 -13.2493 -13.1836 -13.1593 -12.9131 -12.8948 -12.7736 -12.7658 -12.5402 -12.5369 -12.4956 -12.4888 -7.3805 -7.3788 -6.5650 -6.5563 -5.0783 -5.0714 -3.7744 -3.7569 -2.4088 -2.3362 -1.9268 -1.7262 -1.5543 -1.3909 -1.2941 -1.1974 -0.6115 -0.5455 -0.3270 -0.2947 0.2138 0.2775 0.5380 0.5461 0.7738 0.8353 0.9020 0.9279 1.0725 1.0919 1.5081 1.5472 1.8349 1.8412 2.0809 2.0844 2.1394 2.1478 2.3652 2.3733 2.5213 2.5335 2.5882 2.5949 2.8539 2.8652 2.9367 2.9456 3.0412 3.0626 3.1666 3.1721 3.3385 3.3441 3.4418 3.4601 3.5283 3.5388 3.7165 3.7197 3.7902 3.8041 4.0237 4.0304 5.9686 5.9872 7.3396 7.4263 7.8406 8.0520 8.0995 8.3142 8.9641 9.0561 9.2559 9.3070 9.7665 9.9922 10.0629 10.3214 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 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 0.0000 0.0000 k = 0.0000-0.4292 0.0986 ( 7850 PWs) bands (ev): -15.2487 -15.2487 -14.9873 -14.9873 -14.1419 -14.1419 -13.9262 -13.9262 -13.2391 -13.2391 -12.9530 -12.9530 -12.8793 -12.8793 -12.7635 -12.7635 -12.5770 -12.5770 -12.4608 -12.4608 -6.7062 -6.7062 -6.6846 -6.6846 -5.8520 -5.8520 -3.6640 -3.6640 -2.0292 -2.0292 -1.3954 -1.3954 -1.1242 -1.1242 -0.9469 -0.9469 -0.8010 -0.8010 -0.6103 -0.6103 -0.5034 -0.5034 -0.1090 -0.1090 1.0196 1.0196 1.2902 1.2902 1.5290 1.5290 1.7873 1.7873 1.8459 1.8459 1.9428 1.9428 2.0570 2.0570 2.2158 2.2158 2.5563 2.5563 2.6018 2.6018 2.6469 2.6469 2.9171 2.9171 2.9883 2.9883 3.0511 3.0511 3.2645 3.2645 3.4069 3.4069 3.4180 3.4180 3.5327 3.5327 3.7887 3.7887 4.0579 4.0579 6.4775 6.4775 6.8602 6.8602 8.0745 8.0745 8.3035 8.3035 9.0620 9.0620 9.3778 9.3778 9.9877 9.9877 10.7181 10.7181 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 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 0.0000 0.0000 k = 0.0000-0.4292 0.3000 ( 7853 PWs) bands (ev): -15.1662 -15.1636 -15.0026 -15.0023 -14.5187 -14.5111 -13.4502 -13.4432 -13.2870 -13.2756 -12.9770 -12.9669 -12.8911 -12.8850 -12.8257 -12.8033 -12.6202 -12.6176 -12.4680 -12.4621 -7.3779 -7.3725 -5.8613 -5.8600 -5.5929 -5.5768 -4.2710 -4.2521 -2.0206 -1.8758 -1.7031 -1.5577 -1.1366 -1.1045 -1.0639 -1.0032 -0.6951 -0.6584 -0.4990 -0.4590 -0.1590 -0.0859 0.0358 0.0517 0.7671 0.8008 1.1181 1.1641 1.3834 1.4209 1.7069 1.7099 1.7212 1.7362 1.9751 1.9783 2.1131 2.1188 2.3202 2.3400 2.4533 2.4573 2.6952 2.7035 2.8547 2.8633 2.8770 2.8854 2.9518 2.9775 3.0701 3.0767 3.2775 3.2876 3.4089 3.4210 3.4569 3.4612 3.5247 3.5337 3.7102 3.7152 4.0462 4.0496 6.4734 6.5166 6.8500 6.8628 7.7961 7.9628 8.2245 8.2970 9.0411 9.2124 9.4738 9.5821 10.0815 10.1540 10.5514 10.6005 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 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 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7890 PWs) bands (ev): -15.6404 -15.6398 -14.2191 -14.2171 -14.1981 -14.1971 -13.8897 -13.8897 -13.3480 -13.3466 -13.0832 -13.0721 -13.0229 -13.0197 -12.7462 -12.7412 -12.5223 -12.5153 -12.4694 -12.4674 -7.3119 -7.3110 -6.4844 -6.4797 -5.6477 -5.6463 -3.7055 -3.6981 -2.0489 -2.0123 -1.9460 -1.9361 -1.2994 -1.2844 -1.2201 -1.1870 -0.7735 -0.6557 -0.5342 -0.5246 0.0758 0.0822 0.2184 0.2526 0.9118 0.9204 1.1505 1.1588 1.2995 1.3207 1.6898 1.7073 1.8047 1.8073 2.0174 2.0174 2.3268 2.3268 2.3617 2.3789 2.6252 2.6267 2.7098 2.7138 2.8634 2.8705 2.9867 2.9874 3.1966 3.2027 3.2237 3.2308 3.3379 3.3396 3.4899 3.4932 3.6401 3.6478 3.7344 3.7394 3.9021 3.9041 4.0290 4.0306 5.7122 5.7277 7.0002 7.0526 7.9176 8.0043 8.4505 8.4733 8.7583 8.7957 9.1504 9.1685 9.6851 9.6927 10.1087 10.1108 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 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 0.0000 0.0000 k = 0.2000-0.0000 0.2014 ( 7854 PWs) bands (ev): -15.6032 -15.6024 -14.5896 -14.5860 -13.9910 -13.9885 -13.6358 -13.6269 -13.3370 -13.3267 -13.1824 -13.1726 -12.9892 -12.9827 -12.8237 -12.8087 -12.5351 -12.5247 -12.4706 -12.4685 -7.2874 -7.2830 -6.7607 -6.7565 -5.1298 -5.1201 -3.9785 -3.9631 -2.0229 -1.9509 -1.8834 -1.8211 -1.6897 -1.5823 -1.3867 -1.3015 -0.6514 -0.6025 -0.4787 -0.4521 0.1596 0.2242 0.4365 0.4726 0.7148 0.7637 1.0550 1.0717 1.3890 1.4370 1.8113 1.8363 1.9050 1.9221 2.0570 2.0649 2.2373 2.2512 2.3060 2.3270 2.5474 2.5558 2.7751 2.7853 2.8073 2.8192 2.9780 2.9845 3.1167 3.1263 3.2853 3.2870 3.3750 3.3838 3.5718 3.5817 3.6234 3.6316 3.7151 3.7323 3.8269 3.8503 4.0288 4.0318 5.6838 5.6987 7.0952 7.1648 7.8721 7.9586 8.2063 8.3209 8.6215 8.7466 9.1168 9.2247 9.7043 9.9580 10.0837 10.2165 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 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 0.0000 0.0000 k = 0.2000 0.2146-0.0493 ( 7857 PWs) bands (ev): -15.4869 -15.4857 -14.4960 -14.4924 -14.0845 -14.0809 -13.9260 -13.9159 -13.4287 -13.4169 -13.1558 -13.1482 -12.8806 -12.8645 -12.7096 -12.7077 -12.6138 -12.6116 -12.4698 -12.4657 -7.0349 -7.0301 -6.4734 -6.4677 -5.6187 -5.6153 -3.8216 -3.7954 -2.4890 -2.4540 -1.6284 -1.6044 -1.3044 -1.2844 -1.0485 -0.9712 -0.7395 -0.6376 -0.5417 -0.5058 -0.2665 -0.1679 0.5203 0.5508 0.7677 0.7961 1.1144 1.1628 1.4179 1.4487 1.5498 1.5816 1.8316 1.8399 2.0098 2.0190 2.3047 2.3097 2.4801 2.5005 2.5737 2.5804 2.6904 2.7026 2.8405 2.8460 2.9287 2.9336 3.0709 3.0787 3.1684 3.1751 3.2757 3.2849 3.4014 3.4101 3.5479 3.5523 3.7339 3.7412 3.8039 3.8079 3.9291 3.9371 6.0225 6.0545 7.0390 7.0857 7.9802 8.0980 8.3555 8.4581 8.7797 8.9087 9.1577 9.2810 9.8404 9.9882 10.1879 10.2896 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 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 0.0000 0.0000 k = 0.2000 0.2146 0.1521 ( 7857 PWs) bands (ev): -15.4540 -15.4528 -14.5473 -14.5409 -14.3229 -14.3190 -13.5788 -13.5678 -13.4080 -13.4003 -13.1963 -13.1861 -12.8577 -12.8362 -12.7667 -12.7633 -12.6524 -12.6482 -12.4681 -12.4608 -7.2684 -7.2650 -6.4113 -6.4078 -5.1064 -5.1040 -4.1574 -4.1341 -2.4855 -2.4646 -1.8644 -1.7584 -1.5470 -1.4003 -0.8170 -0.7725 -0.7116 -0.6499 -0.5153 -0.4884 -0.0794 -0.0513 0.5455 0.6127 0.6720 0.7781 1.0747 1.1084 1.3401 1.3696 1.6378 1.6582 1.8714 1.8873 2.0366 2.0545 2.3424 2.3541 2.4654 2.4742 2.4997 2.5196 2.7534 2.7616 2.8725 2.8812 2.9562 2.9628 3.0611 3.0696 3.2023 3.2093 3.2813 3.2898 3.4237 3.4414 3.4937 3.5010 3.6930 3.7005 3.7661 3.7832 3.9133 3.9220 5.9777 6.0058 7.2284 7.2542 7.8923 8.0232 8.0729 8.3036 8.5993 8.7586 9.2202 9.3544 9.9353 10.0211 10.2755 10.4595 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 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 0.0000 0.0000 k = 0.2000 0.2146-0.2507 ( 7866 PWs) bands (ev): -15.4381 -15.4368 -14.6625 -14.6603 -14.2024 -14.1941 -13.5755 -13.5638 -13.4527 -13.4248 -13.1688 -13.1605 -12.8592 -12.8458 -12.7253 -12.7211 -12.6760 -12.6649 -12.5079 -12.4982 -7.1944 -7.1885 -6.4799 -6.4697 -5.1670 -5.1559 -4.1133 -4.0963 -2.5079 -2.4821 -1.7727 -1.6761 -1.5118 -1.4420 -1.0368 -0.9339 -0.7033 -0.6599 -0.3085 -0.2409 -0.0678 -0.0328 0.4111 0.4966 0.7001 0.8044 1.0342 1.0935 1.3675 1.4218 1.6957 1.7135 1.9684 1.9789 2.0443 2.0685 2.1621 2.1799 2.4082 2.4161 2.5733 2.5847 2.6978 2.7053 2.7668 2.7778 2.9163 2.9264 3.1048 3.1143 3.1538 3.1597 3.3200 3.3342 3.4492 3.4603 3.5665 3.5719 3.6888 3.6901 3.7960 3.8065 3.9629 3.9732 6.0468 6.0626 7.0803 7.1457 7.8604 7.9959 8.1663 8.3115 8.7908 8.8718 9.2529 9.3112 9.8342 10.0388 10.2888 10.4011 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 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 0.0000 0.0000 k = 0.2000-0.4292 0.0986 ( 7826 PWs) bands (ev): -15.1588 -15.1573 -14.9201 -14.9188 -14.0588 -14.0549 -13.9141 -13.9112 -13.2686 -13.2419 -13.1775 -13.1577 -13.0672 -13.0663 -12.8100 -12.8002 -12.5298 -12.5239 -12.4524 -12.4474 -6.5784 -6.5680 -6.5240 -6.5234 -5.6842 -5.6838 -4.1567 -4.1296 -1.9966 -1.8870 -1.8306 -1.7416 -1.4192 -1.3775 -1.0541 -1.0475 -0.8581 -0.8042 -0.5385 -0.5290 -0.0156 0.0585 0.2073 0.2792 0.9164 0.9503 1.0021 1.0097 1.5741 1.5832 1.7000 1.7048 1.9586 1.9758 1.9810 1.9889 2.1524 2.1813 2.3609 2.3647 2.5581 2.5932 2.6330 2.6339 2.7483 2.7502 2.7663 2.7730 3.1583 3.1762 3.1972 3.1984 3.2510 3.2529 3.3990 3.4012 3.4714 3.4775 3.5717 3.5737 3.7719 3.7795 3.9203 3.9296 6.4978 6.5026 6.8267 6.8364 7.9896 8.1464 8.2052 8.3438 8.9209 9.0650 9.3588 9.4283 9.9302 10.1261 10.5400 10.5689 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 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 0.0000 0.0000 k = 0.2000-0.4292 0.3000 ( 7832 PWs) bands (ev): -15.0828 -15.0801 -14.9361 -14.9342 -14.4182 -14.4106 -13.5463 -13.5314 -13.2709 -13.2579 -13.1234 -13.1170 -13.0790 -13.0680 -12.8443 -12.8268 -12.5834 -12.5805 -12.4686 -12.4622 -7.1704 -7.1657 -5.8365 -5.8076 -5.4436 -5.4211 -4.5111 -4.4801 -2.1029 -1.9863 -1.9355 -1.8852 -1.5230 -1.4819 -1.1560 -1.0847 -0.5733 -0.4847 -0.3653 -0.3031 -0.0165 0.0158 0.2828 0.3351 0.6008 0.6420 1.2010 1.2769 1.4408 1.5038 1.6936 1.7108 1.8955 1.9100 1.9880 1.9933 2.2184 2.2236 2.4266 2.4367 2.5565 2.5692 2.6251 2.6419 2.7950 2.8088 2.8602 2.8672 3.0594 3.0671 3.1604 3.1678 3.2387 3.2540 3.3531 3.3604 3.4837 3.4861 3.5663 3.5815 3.7651 3.7725 3.9595 3.9726 6.5490 6.5897 6.8367 6.8456 7.8449 8.0245 8.0589 8.2890 8.7549 8.9549 9.4213 9.5067 10.1917 10.2801 10.4682 10.5881 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 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 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7862 PWs) bands (ev): -15.2766 -15.2754 -14.7400 -14.7382 -14.0227 -14.0194 -13.9217 -13.9195 -13.2157 -13.1940 -13.0856 -13.0673 -13.0408 -13.0396 -12.7665 -12.7578 -12.6679 -12.6663 -12.5604 -12.5532 -6.9120 -6.9100 -6.3116 -6.3098 -5.8184 -5.8099 -4.8452 -4.8358 -1.6876 -1.6298 -1.5559 -1.4676 -1.3366 -1.2713 -1.0191 -1.0185 -0.8430 -0.7533 -0.4797 -0.3630 0.0349 0.0528 0.1431 0.2338 0.7342 0.7342 0.8551 0.8695 1.6344 1.6776 1.9014 1.9380 1.9731 1.9875 2.1892 2.1931 2.3405 2.3462 2.3800 2.4047 2.6369 2.6397 2.6569 2.6629 2.9488 2.9577 3.0692 3.0731 3.1934 3.1974 3.2028 3.2035 3.5169 3.5182 3.5278 3.5327 3.6435 3.6534 3.6667 3.6687 3.7634 3.7652 3.8466 3.8508 5.9355 5.9363 6.3287 6.3564 8.0003 8.1810 8.2383 8.3837 8.8324 8.8534 9.2469 9.2758 9.8962 10.0326 10.2434 10.2618 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 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 0.0000 0.0000 k = 0.4000-0.0000 0.2014 ( 7879 PWs) bands (ev): -15.2467 -15.2457 -14.7503 -14.7494 -14.1720 -14.1691 -13.8724 -13.8705 -13.1386 -13.1248 -13.0757 -13.0654 -12.9028 -12.8977 -12.7720 -12.7624 -12.7192 -12.7144 -12.6329 -12.6227 -6.9180 -6.9132 -6.6564 -6.6527 -5.3295 -5.3234 -4.8659 -4.8537 -1.8365 -1.8072 -1.6108 -1.5796 -1.4738 -1.3650 -1.0728 -1.0023 -0.8383 -0.8075 -0.4224 -0.4127 0.0141 0.0585 0.2749 0.3125 0.7795 0.8055 0.9133 0.9175 1.7817 1.8121 2.0086 2.0252 2.1045 2.1163 2.2223 2.2454 2.2914 2.2993 2.4179 2.4272 2.5796 2.5975 2.6636 2.6837 2.8734 2.8819 2.9089 2.9176 3.1657 3.1705 3.2300 3.2339 3.4438 3.4472 3.5340 3.5458 3.6371 3.6422 3.6921 3.6971 3.7660 3.7693 3.8600 3.8622 5.9500 5.9586 6.4088 6.4276 7.9414 8.0650 8.1532 8.2716 8.6382 8.7353 9.0500 9.1593 10.0725 10.1948 10.4080 10.5404 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 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 0.0000 0.0000 k = 0.4000 0.2146-0.0493 ( 7854 PWs) bands (ev): -15.1603 -15.1583 -14.7349 -14.7323 -13.9884 -13.9814 -13.8850 -13.8760 -13.3749 -13.3568 -13.1857 -13.1798 -13.1232 -13.0947 -12.9914 -12.9796 -12.5320 -12.5294 -12.4733 -12.4703 -6.6602 -6.6500 -6.2088 -6.1839 -5.6835 -5.6577 -4.8010 -4.7792 -2.2522 -2.2421 -1.6660 -1.6462 -1.2980 -1.2559 -1.1112 -1.0747 -0.7971 -0.6987 -0.5310 -0.4492 0.1676 0.2452 0.4483 0.4869 0.7423 0.7967 0.9091 0.9190 1.4779 1.4967 1.6906 1.7216 2.0019 2.0288 2.1596 2.1863 2.3250 2.3413 2.4990 2.5075 2.6375 2.6448 2.7570 2.7688 2.9400 2.9453 3.0483 3.0515 3.1532 3.1645 3.2464 3.2510 3.3538 3.3597 3.4761 3.4793 3.5732 3.5817 3.6482 3.6584 3.6986 3.7010 3.7586 3.7656 6.2042 6.2173 6.5673 6.6024 7.9907 8.1563 8.2730 8.3662 8.8861 9.0239 9.2717 9.3488 9.9629 10.1131 10.1485 10.3019 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 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 0.0000 0.0000 k = 0.4000 0.2146 0.1521 ( 7862 PWs) bands (ev): -15.1338 -15.1322 -14.7269 -14.7234 -14.1635 -14.1580 -13.8385 -13.8284 -13.3657 -13.3582 -13.1223 -13.1119 -13.0375 -13.0277 -12.9134 -12.9069 -12.5979 -12.5914 -12.5273 -12.5232 -6.8061 -6.7959 -6.3665 -6.3539 -5.2504 -5.2358 -4.7639 -4.7397 -2.2831 -2.2469 -1.8064 -1.7789 -1.6471 -1.5132 -1.2451 -1.1508 -0.5870 -0.5555 -0.3320 -0.2656 -0.0542 -0.0124 0.3094 0.3384 0.9317 0.9857 1.0600 1.0916 1.7183 1.7496 1.7893 1.8291 2.0189 2.0276 2.1942 2.2069 2.2339 2.2627 2.4737 2.4883 2.5796 2.5906 2.7960 2.8039 2.8953 2.9010 3.0173 3.0269 3.1168 3.1193 3.2533 3.2573 3.3417 3.3452 3.4679 3.4774 3.5649 3.5688 3.5876 3.5991 3.6925 3.7027 3.7679 3.7701 6.2706 6.2889 6.7423 6.7670 7.8590 7.9378 8.0604 8.1821 8.6435 8.8095 9.1363 9.2391 10.0321 10.1155 10.3916 10.5237 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 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 0.0000 0.0000 k = 0.4000 0.2146-0.2507 ( 7860 PWs) bands (ev): -15.1229 -15.1209 -14.7498 -14.7476 -14.1346 -14.1264 -13.8583 -13.8498 -13.3842 -13.3711 -13.1290 -13.1213 -13.0118 -13.0071 -12.8982 -12.8911 -12.5973 -12.5886 -12.5442 -12.5331 -6.7590 -6.7475 -6.4195 -6.4049 -5.2350 -5.2165 -4.7994 -4.7807 -2.2583 -2.2330 -1.7493 -1.7159 -1.6544 -1.4949 -1.3501 -1.2426 -0.6886 -0.5949 -0.2563 -0.1955 0.0752 0.1499 0.4281 0.4960 0.7211 0.7769 0.9411 0.9895 1.6621 1.6699 1.9456 1.9577 2.0906 2.1113 2.1763 2.2044 2.2986 2.3141 2.4338 2.4516 2.5886 2.6189 2.6774 2.6950 2.8058 2.8135 2.9335 2.9472 3.1372 3.1460 3.2438 3.2606 3.3800 3.3851 3.5105 3.5210 3.5844 3.5885 3.6338 3.6351 3.7335 3.7379 3.7729 3.7855 6.2524 6.2609 6.6211 6.6498 7.9257 8.0515 8.1337 8.2436 8.6960 8.8929 9.1280 9.2682 10.0229 10.1995 10.3894 10.4963 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 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 0.0000 0.0000 k = 0.4000-0.4292 0.0986 ( 7860 PWs) bands (ev): -14.9471 -14.9444 -14.8267 -14.8262 -13.8919 -13.8905 -13.8843 -13.8801 -13.4437 -13.4289 -13.4055 -13.3982 -13.2056 -13.1970 -13.0544 -13.0432 -12.4731 -12.4666 -12.4385 -12.4335 -6.2996 -6.2943 -6.2286 -6.2229 -5.3352 -5.3298 -4.8802 -4.8533 -2.5050 -2.4421 -2.2592 -2.2064 -1.2492 -1.1703 -1.1673 -1.0795 -0.7174 -0.5732 -0.5174 -0.3948 0.3561 0.4139 0.4580 0.4826 0.8228 0.8522 0.8818 0.8837 1.4450 1.4915 1.5278 1.5682 2.0993 2.1389 2.1576 2.1978 2.3814 2.3845 2.4195 2.4248 2.6202 2.6434 2.7607 2.7625 2.9054 2.9130 2.9749 2.9755 3.1143 3.1274 3.1333 3.1372 3.3719 3.3752 3.4952 3.4988 3.5610 3.5635 3.5759 3.5824 3.7057 3.7127 3.7251 3.7270 6.5748 6.5808 6.6784 6.6991 8.0036 8.1116 8.2590 8.3377 9.0112 9.1166 9.3110 9.3962 9.8909 10.1457 10.2307 10.2769 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 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 0.0000 0.0000 k = 0.4000-0.4292 0.3000 ( 7854 PWs) bands (ev): -14.8996 -14.8968 -14.8280 -14.8276 -14.1417 -14.1361 -13.7952 -13.7892 -13.4447 -13.4277 -13.4111 -13.3983 -13.0767 -13.0691 -12.9251 -12.9187 -12.5515 -12.5461 -12.4921 -12.4885 -6.6496 -6.6482 -6.0718 -6.0554 -5.0614 -5.0520 -4.7963 -4.7726 -2.5128 -2.4486 -2.2624 -2.2077 -1.6728 -1.5433 -1.4116 -1.3044 -0.5292 -0.4661 -0.3189 -0.2413 0.2484 0.3219 0.3978 0.4414 0.7944 0.8260 1.2043 1.2346 1.5555 1.5890 1.7330 1.7513 2.0231 2.0295 2.1533 2.1753 2.3107 2.3223 2.3894 2.4022 2.6568 2.6740 2.7635 2.7787 2.8803 2.8884 2.9912 2.9988 3.0672 3.0736 3.1652 3.1769 3.3031 3.3073 3.3508 3.3583 3.5446 3.5459 3.6076 3.6184 3.7181 3.7188 3.7707 3.7860 6.6973 6.7261 6.8083 6.8217 7.8511 7.9566 8.0270 8.1350 8.6849 8.9525 9.1488 9.2980 10.0344 10.1338 10.3776 10.4445 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 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 0.0000 0.0000 the Fermi energy is 4.9396 ev ! total energy = -437.65330123 Ry Harris-Foulkes estimate = -437.65330124 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.33408254 Ry hartree contribution = 137.10542333 Ry xc contribution = -140.72868720 Ry ewald contribution = -257.69595482 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Te2O5.save init_run : 7.58s CPU 4.04s WALL ( 1 calls) electrons : 276.99s CPU 175.80s WALL ( 1 calls) Called by init_run: wfcinit : 6.35s CPU 3.32s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 233.93s CPU 152.50s WALL ( 15 calls) sum_band : 38.49s CPU 20.80s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.22s CPU 0.11s WALL ( 16 calls) newd : 4.17s CPU 2.27s WALL ( 16 calls) mix_rho : 0.18s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.23s WALL ( 651 calls) cegterg : 229.66s CPU 150.31s WALL ( 315 calls) Called by sum_band: sum_band:bec : 6.11s CPU 3.09s WALL ( 315 calls) addusdens : 1.05s CPU 0.70s WALL ( 15 calls) Called by *egterg: h_psi : 145.19s CPU 87.06s WALL ( 1428 calls) s_psi : 9.23s CPU 5.25s WALL ( 1428 calls) g_psi : 0.12s CPU 0.08s WALL ( 1092 calls) cdiaghg : 59.80s CPU 47.02s WALL ( 1407 calls) cegterg:over : 8.38s CPU 5.83s WALL ( 1092 calls) cegterg:upda : 5.32s CPU 3.48s WALL ( 1092 calls) cegterg:last : 1.20s CPU 1.11s WALL ( 315 calls) cdiaghg:chol : 2.26s CPU 1.83s WALL ( 1407 calls) cdiaghg:inve : 1.58s CPU 1.28s WALL ( 1407 calls) cdiaghg:para : 3.80s CPU 3.09s WALL ( 2814 calls) Called by h_psi: h_psi:vloc : 122.97s CPU 74.21s WALL ( 1428 calls) h_psi:vnl : 22.01s CPU 12.72s WALL ( 1428 calls) add_vuspsi : 11.90s CPU 6.83s WALL ( 1428 calls) General routines calbec : 14.38s CPU 8.07s WALL ( 1743 calls) fft : 0.90s CPU 0.49s WALL ( 480 calls) ffts : 0.18s CPU 0.08s WALL ( 124 calls) fftw : 143.54s CPU 85.16s WALL ( 413776 calls) interpolate : 0.40s CPU 0.20s WALL ( 124 calls) Parallel routines fft_scatter : 110.24s CPU 65.46s WALL ( 414380 calls) PWSCF : 4m51.34s CPU 3m13.06s WALL This run was terminated on: 16: 8:38 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=