Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 6 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 34 9 2222 2177 307 Max 35 35 10 2233 2199 314 Sum 2487 2463 669 160339 157349 22297 bravais-lattice index = 14 lattice parameter (alat) = 9.6745 a.u. unit-cell volume = 1627.0709 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 80.0000 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)= 9.674452 celldm(2)= 1.032249 celldm(3)= 1.740775 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 1.032249 0.000000 ) a(3) = ( 0.000000 0.000000 1.740775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.968758 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574457 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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) Mn 15.00 54.93800 Mn( 1.00) Mo 14.00 95.94000 Mo( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5161246 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5161246 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 0.1914855), wk = 0.0266667 k( 3) = ( 0.0000000 0.1937517 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1937517 0.1914855), wk = 0.0533333 k( 5) = ( 0.0000000 0.3875033 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3875033 0.1914855), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1914855), wk = 0.0533333 k( 9) = ( 0.2000000 0.1937517 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1937517 0.1914855), wk = 0.1066667 k( 11) = ( 0.2000000 0.3875033 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3875033 0.1914855), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1914855), wk = 0.0533333 k( 15) = ( 0.4000000 0.1937517 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1937517 0.1914855), wk = 0.1066667 k( 17) = ( 0.4000000 0.3875033 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3875033 0.1914855), wk = 0.1066667 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 = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 160339 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 157349 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 558, 170) NL pseudopotentials 1.58 Mb ( 279, 372) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2231) G-vector shells 0.01 Mb ( 1133) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.79 Mb ( 558, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.93 Mb ( 372, 2, 170) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 141.99672, renormalised to 142.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 39.6 secs total energy = -1130.94482822 Ry Harris-Foulkes estimate = -1136.12492854 Ry estimated scf accuracy < 6.79745189 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 4.1 total cpu time spent up to now is 76.4 secs total energy = -1123.48670296 Ry Harris-Foulkes estimate = -1141.85600455 Ry estimated scf accuracy < 71.92841900 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 4.9 total cpu time spent up to now is 112.7 secs total energy = -1131.80168820 Ry Harris-Foulkes estimate = -1141.77089060 Ry estimated scf accuracy < 75.35381198 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 4.79E-03, avg # of iterations = 10.9 total cpu time spent up to now is 146.9 secs total energy = -1133.55950347 Ry Harris-Foulkes estimate = -1134.62206703 Ry estimated scf accuracy < 9.05672513 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 1.9 total cpu time spent up to now is 164.7 secs total energy = -1133.65346028 Ry Harris-Foulkes estimate = -1134.05240293 Ry estimated scf accuracy < 6.32331598 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 3.4 total cpu time spent up to now is 185.9 secs total energy = -1134.16872089 Ry Harris-Foulkes estimate = -1134.22294652 Ry estimated scf accuracy < 0.83833151 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 7.6 total cpu time spent up to now is 223.3 secs total energy = -1134.74416276 Ry Harris-Foulkes estimate = -1134.77145592 Ry estimated scf accuracy < 0.63534776 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 2.2 total cpu time spent up to now is 243.2 secs total energy = -1134.73367914 Ry Harris-Foulkes estimate = -1134.75856546 Ry estimated scf accuracy < 0.51763750 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 261.2 secs total energy = -1134.69470409 Ry Harris-Foulkes estimate = -1134.73810650 Ry estimated scf accuracy < 0.39859910 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 280.2 secs total energy = -1134.66834345 Ry Harris-Foulkes estimate = -1134.70357468 Ry estimated scf accuracy < 0.21057513 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 300.6 secs total energy = -1134.67116050 Ry Harris-Foulkes estimate = -1134.68151080 Ry estimated scf accuracy < 0.04863570 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 4.9 total cpu time spent up to now is 325.5 secs total energy = -1134.67223764 Ry Harris-Foulkes estimate = -1134.68020672 Ry estimated scf accuracy < 0.01955905 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 350.5 secs total energy = -1134.67818355 Ry Harris-Foulkes estimate = -1134.67863815 Ry estimated scf accuracy < 0.00943568 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 1.8 total cpu time spent up to now is 370.0 secs total energy = -1134.67793186 Ry Harris-Foulkes estimate = -1134.67873519 Ry estimated scf accuracy < 0.01008348 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 1.8 total cpu time spent up to now is 388.3 secs total energy = -1134.67668527 Ry Harris-Foulkes estimate = -1134.67845372 Ry estimated scf accuracy < 0.00732497 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-06, avg # of iterations = 6.2 total cpu time spent up to now is 412.8 secs total energy = -1134.67751142 Ry Harris-Foulkes estimate = -1134.67789323 Ry estimated scf accuracy < 0.00165690 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 3.2 total cpu time spent up to now is 433.3 secs total energy = -1134.67758320 Ry Harris-Foulkes estimate = -1134.67765917 Ry estimated scf accuracy < 0.00023063 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 4.9 total cpu time spent up to now is 464.3 secs total energy = -1134.67768267 Ry Harris-Foulkes estimate = -1134.67769045 Ry estimated scf accuracy < 0.00004204 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 1.9 total cpu time spent up to now is 482.9 secs total energy = -1134.67768204 Ry Harris-Foulkes estimate = -1134.67768659 Ry estimated scf accuracy < 0.00001779 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.9 total cpu time spent up to now is 502.8 secs total energy = -1134.67768389 Ry Harris-Foulkes estimate = -1134.67768434 Ry estimated scf accuracy < 0.00000126 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 529.3 secs total energy = -1134.67768426 Ry Harris-Foulkes estimate = -1134.67768450 Ry estimated scf accuracy < 0.00000098 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 1.2 total cpu time spent up to now is 547.7 secs total energy = -1134.67768433 Ry Harris-Foulkes estimate = -1134.67768438 Ry estimated scf accuracy < 0.00000021 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 571.6 secs total energy = -1134.67768436 Ry Harris-Foulkes estimate = -1134.67768437 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 3.6 total cpu time spent up to now is 594.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19665 PWs) bands (ev): -69.5374 -69.5374 -69.5360 -69.5360 -54.4436 -54.4436 -54.4435 -54.4435 -39.3240 -39.3240 -39.3204 -39.3204 -38.1724 -38.1724 -38.1669 -38.1669 -38.0525 -38.0525 -38.0509 -38.0509 -30.4600 -30.4600 -30.4591 -30.4591 -28.1295 -28.1295 -28.1287 -28.1287 -27.9441 -27.9441 -27.9437 -27.9437 -12.4005 -12.4005 -12.1623 -12.1623 -10.6470 -10.6470 -10.5919 -10.5919 -10.4996 -10.4996 -10.4415 -10.4415 -10.3060 -10.3060 -10.2395 -10.2395 -9.9322 -9.9322 -9.6640 -9.6640 -9.5893 -9.5893 -9.5278 -9.5278 -3.0745 -3.0745 -3.0089 -3.0089 0.5673 0.5673 0.5762 0.5762 1.4802 1.4802 1.7185 1.7185 1.8388 1.8388 1.9641 1.9641 2.0138 2.0138 2.2591 2.2591 2.4998 2.4998 2.5289 2.5289 2.5929 2.5929 2.6955 2.6955 3.3696 3.3696 3.3804 3.3804 3.5905 3.5905 3.8307 3.8307 3.8570 3.8570 3.9987 3.9987 4.0093 4.0093 4.0789 4.0789 4.1233 4.1233 4.1328 4.1328 4.3005 4.3005 4.4541 4.4541 4.8191 4.8191 5.0331 5.0331 5.1378 5.1378 5.2169 5.2169 5.3697 5.3697 5.4468 5.4468 5.4614 5.4614 5.5690 5.5690 5.7781 5.7781 5.8602 5.8602 5.8940 5.8940 5.9420 5.9420 8.8199 8.8199 8.8456 8.8456 8.9384 8.9384 9.0435 9.0435 9.1566 9.1566 9.3345 9.3345 9.7891 9.7891 9.7954 9.7954 9.8818 9.8818 10.0139 10.0139 10.3730 10.3730 10.5866 10.5866 10.7395 10.7395 10.8441 10.8441 10.9101 10.9101 11.0153 11.0153 11.8148 11.8148 12.0630 12.0630 12.1614 12.1614 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9193 0.9193 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 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 0.1915 ( 19676 PWs) bands (ev): -69.5376 -69.5376 -69.5363 -69.5363 -54.4436 -54.4436 -54.4435 -54.4435 -39.3240 -39.3240 -39.3204 -39.3204 -38.1724 -38.1724 -38.1669 -38.1669 -38.0525 -38.0525 -38.0509 -38.0509 -30.4600 -30.4600 -30.4591 -30.4591 -28.1295 -28.1295 -28.1287 -28.1287 -27.9441 -27.9441 -27.9437 -27.9437 -12.3889 -12.3889 -12.1763 -12.1763 -10.6463 -10.6454 -10.5920 -10.5919 -10.5025 -10.4995 -10.4425 -10.4406 -10.3326 -10.3326 -10.2019 -10.2019 -9.9389 -9.9389 -9.6643 -9.6638 -9.5897 -9.5893 -9.5281 -9.5281 -3.1657 -3.1656 -2.9188 -2.9187 0.5650 0.5691 0.5751 0.5790 1.5701 1.5741 1.7556 1.7591 1.8777 1.8992 1.9469 1.9558 2.0378 2.0463 2.1310 2.1474 2.4421 2.4513 2.4930 2.4938 2.5934 2.5951 2.6251 2.6334 3.1374 3.1374 3.5573 3.5575 3.6952 3.6967 3.7054 3.7091 3.7678 3.7773 3.8248 3.8265 3.9924 4.0007 4.1665 4.1710 4.2167 4.2201 4.3139 4.3147 4.4716 4.4725 4.6298 4.6376 4.7979 4.8167 4.9906 4.9909 5.0051 5.0125 5.1448 5.1635 5.3377 5.3469 5.4120 5.4206 5.4575 5.4616 5.4996 5.5091 5.7525 5.7555 5.8534 5.8559 5.8785 5.8805 6.0966 6.0966 8.7907 8.7910 8.8468 8.8475 8.9411 8.9420 9.0601 9.0624 9.1386 9.1397 9.3312 9.3314 9.6828 9.6850 9.8082 9.8093 9.8895 9.9034 10.0108 10.0213 10.4584 10.4694 10.5628 10.5733 10.6756 10.6772 10.7882 10.7984 10.8499 10.8835 11.0643 11.0814 11.8715 11.8794 12.0603 12.0736 12.1447 12.1888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9752 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 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 0.1938-0.0000 ( 19617 PWs) bands (ev): -69.5369 -69.5369 -69.5341 -69.5341 -54.4435 -54.4435 -54.4435 -54.4435 -39.3238 -39.3235 -39.3208 -39.3205 -38.1720 -38.1718 -38.1675 -38.1673 -38.0527 -38.0521 -38.0513 -38.0507 -30.4600 -30.4599 -30.4592 -30.4591 -28.1298 -28.1292 -28.1291 -28.1285 -27.9444 -27.9440 -27.9437 -27.9435 -12.3276 -12.3252 -12.1180 -12.1146 -10.7991 -10.7936 -10.6896 -10.6890 -10.5648 -10.5528 -10.4866 -10.4708 -10.2223 -10.2029 -10.1622 -10.1601 -9.9327 -9.8951 -9.7172 -9.6761 -9.5962 -9.5600 -9.5434 -9.5157 -3.0142 -3.0109 -2.9561 -2.9530 0.6411 0.6510 0.6709 0.6720 1.4817 1.5071 1.7239 1.7367 1.7391 1.7786 1.8408 1.8952 1.9571 2.0087 2.4057 2.4127 2.4301 2.4541 2.5087 2.5243 2.7247 2.7253 2.8960 2.9076 3.1394 3.2014 3.2025 3.2203 3.5159 3.5355 3.6171 3.6313 3.7436 3.7480 3.9272 3.9333 4.0424 4.0578 4.1802 4.1829 4.2085 4.2265 4.3767 4.3843 4.4195 4.4209 4.5018 4.5019 4.8514 4.8607 4.9038 4.9063 5.0246 5.0275 5.2149 5.2173 5.3305 5.3380 5.3546 5.3629 5.3999 5.4142 5.4939 5.5016 5.6937 5.7053 5.7677 5.7686 5.9986 6.0137 6.0741 6.0816 8.7617 8.7718 8.8242 8.8397 9.0227 9.0530 9.0802 9.1114 9.1552 9.1652 9.3353 9.3582 9.6924 9.7252 9.7595 9.7691 9.8737 9.8795 9.9389 9.9630 10.3430 10.3474 10.3828 10.3957 10.4044 10.4265 10.6422 10.6713 11.1218 11.1744 11.2822 11.3015 11.7238 11.9549 12.0167 12.1492 12.1788 12.2398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9968 0.9268 0.8581 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 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 0.1938 0.1915 ( 19665 PWs) bands (ev): -69.5379 -69.5379 -69.5355 -69.5355 -54.4436 -54.4436 -54.4435 -54.4435 -39.3238 -39.3235 -39.3209 -39.3205 -38.1720 -38.1718 -38.1675 -38.1673 -38.0527 -38.0521 -38.0514 -38.0508 -30.4600 -30.4599 -30.4592 -30.4591 -28.1298 -28.1292 -28.1291 -28.1285 -27.9444 -27.9441 -27.9437 -27.9435 -12.3180 -12.3151 -12.1288 -12.1261 -10.8051 -10.8000 -10.6868 -10.6835 -10.5645 -10.5521 -10.4869 -10.4720 -10.2281 -10.2208 -10.1483 -10.1360 -9.9335 -9.8988 -9.7171 -9.6748 -9.5969 -9.5602 -9.5437 -9.5165 -3.0901 -3.0866 -2.8810 -2.8780 0.6251 0.6416 0.6757 0.6778 1.5208 1.5558 1.6629 1.6707 1.8056 1.8466 1.8934 1.9085 2.0631 2.0883 2.2570 2.2772 2.3868 2.4200 2.4427 2.4550 2.7147 2.7464 2.8624 2.8971 3.1438 3.1525 3.2797 3.2885 3.5601 3.5799 3.7443 3.7523 3.8523 3.8597 3.8709 3.8730 3.9707 3.9806 4.0265 4.0445 4.1291 4.1497 4.2679 4.2779 4.4956 4.5200 4.6512 4.6659 4.8319 4.8354 4.9331 4.9503 5.0075 5.0256 5.1354 5.1547 5.3577 5.3630 5.3883 5.3954 5.4064 5.4142 5.5676 5.5786 5.6454 5.6557 5.7497 5.7546 5.8965 5.9053 6.1817 6.2063 8.7453 8.7561 8.8198 8.8354 9.0275 9.0634 9.0767 9.1094 9.1394 9.1500 9.3305 9.3535 9.6608 9.6911 9.7129 9.7181 9.8646 9.8977 9.9940 10.0331 10.2737 10.2945 10.3699 10.3938 10.4217 10.4492 10.6476 10.6724 11.1463 11.1732 11.2975 11.3042 11.6562 11.7226 11.9914 12.1160 12.1356 12.2830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9973 0.9758 0.9487 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 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 0.3875-0.0000 ( 19680 PWs) bands (ev): -69.5383 -69.5383 -69.5359 -69.5359 -54.4435 -54.4435 -54.4435 -54.4435 -39.3230 -39.3225 -39.3219 -39.3213 -38.1707 -38.1704 -38.1690 -38.1686 -38.0525 -38.0520 -38.0515 -38.0510 -30.4598 -30.4597 -30.4595 -30.4594 -28.1299 -28.1297 -28.1288 -28.1285 -27.9445 -27.9444 -27.9435 -27.9434 -12.1561 -12.1539 -12.0586 -12.0563 -10.9999 -10.9970 -10.9410 -10.9363 -10.5308 -10.5249 -10.5002 -10.4945 -10.1402 -10.1330 -10.1151 -10.1146 -9.8794 -9.8300 -9.7962 -9.7472 -9.5784 -9.5601 -9.5339 -9.5166 -2.9039 -2.9019 -2.8786 -2.8766 0.8087 0.8092 0.8347 0.8376 1.4740 1.5631 1.6229 1.6331 1.6469 1.7315 1.7711 1.7901 2.1733 2.1777 2.2250 2.2352 2.5489 2.5743 2.7362 2.7399 2.7518 2.7848 2.8028 2.8081 3.0528 3.0803 3.1422 3.1433 3.5137 3.5219 3.5351 3.5511 3.5618 3.6092 3.6859 3.7176 4.1022 4.1081 4.2324 4.2417 4.3646 4.3880 4.3934 4.3993 4.5003 4.5013 4.6238 4.6288 4.7352 4.7535 4.8260 4.8299 4.9830 4.9875 5.1003 5.1124 5.2312 5.2355 5.3183 5.3267 5.3912 5.3954 5.4017 5.4233 5.6676 5.6681 5.6931 5.6946 6.1157 6.1446 6.2636 6.2647 8.7336 8.7485 8.7620 8.7837 9.0741 9.0830 9.1093 9.1250 9.2768 9.2782 9.3301 9.3410 9.4691 9.4914 9.5736 9.5838 9.8116 9.8362 9.8414 9.8602 10.1676 10.1820 10.2013 10.2054 10.3942 10.4021 10.4859 10.4936 11.1685 11.2091 11.3379 11.3473 12.0582 12.0615 12.1463 12.2017 12.3200 12.3572 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9973 0.9915 0.0017 0.0015 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 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 0.3875 0.1915 ( 19670 PWs) bands (ev): -69.5374 -69.5374 -69.5362 -69.5362 -54.4435 -54.4435 -54.4435 -54.4435 -39.3230 -39.3225 -39.3219 -39.3213 -38.1707 -38.1704 -38.1690 -38.1687 -38.0524 -38.0520 -38.0515 -38.0510 -30.4598 -30.4597 -30.4595 -30.4594 -28.1299 -28.1297 -28.1288 -28.1285 -27.9445 -27.9444 -27.9435 -27.9434 -12.1516 -12.1487 -12.0617 -12.0601 -11.0063 -11.0020 -10.9406 -10.9365 -10.5305 -10.5250 -10.5004 -10.4943 -10.1400 -10.1388 -10.1146 -10.1064 -9.8762 -9.8278 -9.7946 -9.7445 -9.5790 -9.5606 -9.5347 -9.5178 -2.9351 -2.9323 -2.8484 -2.8472 0.7538 0.7698 0.8167 0.8322 1.4373 1.5195 1.5682 1.6067 1.7685 1.8015 1.8608 1.8881 2.1621 2.1678 2.2208 2.2406 2.6277 2.6378 2.6522 2.6862 2.7327 2.7385 2.9173 2.9505 3.0571 3.0716 3.1341 3.1512 3.4436 3.4563 3.5599 3.5790 3.5893 3.6061 3.6920 3.7077 4.0302 4.0380 4.1465 4.1556 4.1971 4.2056 4.3466 4.3589 4.5476 4.5753 4.6542 4.6704 4.8596 4.8680 4.8991 4.9091 4.9992 5.0135 5.0913 5.0966 5.1873 5.1983 5.3148 5.3198 5.4139 5.4156 5.4525 5.4696 5.5629 5.5700 5.6398 5.6528 6.1938 6.2064 6.3088 6.3249 8.7159 8.7295 8.7474 8.7681 9.0788 9.0887 9.1045 9.1216 9.2691 9.2735 9.3185 9.3342 9.4508 9.4741 9.5650 9.5744 9.8285 9.8519 9.9362 9.9610 10.1382 10.1464 10.1709 10.1770 10.3738 10.3786 10.4923 10.5107 11.2102 11.2500 11.3004 11.3103 11.9053 11.9186 12.1358 12.1419 12.2601 12.2933 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.9981 0.9934 0.0029 0.0021 0.0001 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 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 ( 19649 PWs) bands (ev): -69.5376 -69.5376 -69.5348 -69.5348 -54.4435 -54.4435 -54.4435 -54.4435 -39.3238 -39.3234 -39.3209 -39.3205 -38.1721 -38.1717 -38.1676 -38.1672 -38.0524 -38.0523 -38.0511 -38.0510 -30.4600 -30.4599 -30.4592 -30.4591 -28.1298 -28.1292 -28.1292 -28.1284 -27.9444 -27.9441 -27.9439 -27.9436 -12.3334 -12.3313 -12.1294 -12.1264 -10.6920 -10.6904 -10.6390 -10.6360 -10.6059 -10.6002 -10.5648 -10.5573 -10.2293 -10.2124 -10.1547 -10.1544 -9.9235 -9.8925 -9.6701 -9.6600 -9.6223 -9.5895 -9.5707 -9.5083 -3.0289 -3.0273 -2.9732 -2.9721 0.6095 0.6122 0.6181 0.6185 1.5095 1.5221 1.6850 1.7159 1.7925 1.8034 1.8459 1.9141 1.9398 1.9667 2.2437 2.2508 2.5323 2.5366 2.6684 2.6738 2.7827 2.7843 2.8117 2.8241 3.1338 3.1892 3.2224 3.2282 3.3377 3.3844 3.4434 3.4488 3.8119 3.8338 4.0211 4.0274 4.0311 4.0471 4.1620 4.1661 4.2941 4.2952 4.3431 4.3460 4.3758 4.4062 4.6877 4.6972 4.9302 4.9500 4.9961 5.0087 5.0273 5.0474 5.0608 5.0661 5.3529 5.3654 5.4381 5.4384 5.4761 5.4791 5.4832 5.4859 5.7630 5.7679 5.7980 5.8055 5.8551 5.8697 6.1079 6.1124 8.8369 8.8369 8.8531 8.8552 8.9744 8.9752 9.0584 9.0639 9.1204 9.1431 9.2504 9.2649 9.6635 9.6970 9.7699 9.7910 9.8612 9.8810 10.0836 10.0997 10.1351 10.1662 10.3065 10.3418 10.4817 10.4847 10.7557 10.7655 11.0419 11.1282 11.3150 11.3395 11.7767 11.9120 11.9773 12.0410 12.1288 12.2073 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9939 0.9685 0.0114 0.0040 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 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 0.1915 ( 19685 PWs) bands (ev): -69.5372 -69.5372 -69.5369 -69.5369 -54.4436 -54.4436 -54.4435 -54.4435 -39.3238 -39.3234 -39.3209 -39.3205 -38.1721 -38.1717 -38.1677 -38.1672 -38.0524 -38.0523 -38.0512 -38.0511 -30.4600 -30.4599 -30.4592 -30.4592 -28.1298 -28.1292 -28.1291 -28.1284 -27.9444 -27.9441 -27.9439 -27.9436 -12.3240 -12.3215 -12.1400 -12.1376 -10.6989 -10.6968 -10.6413 -10.6360 -10.6022 -10.5946 -10.5611 -10.5571 -10.2366 -10.2284 -10.1437 -10.1338 -9.9228 -9.8930 -9.6710 -9.6599 -9.6214 -9.5894 -9.5714 -9.5094 -3.1043 -3.1027 -2.8988 -2.8976 0.6001 0.6119 0.6198 0.6268 1.4764 1.5388 1.6673 1.7183 1.8132 1.8434 1.8675 1.8772 2.0694 2.0804 2.2037 2.2287 2.4088 2.4170 2.6044 2.6293 2.7297 2.7464 2.8316 2.8627 3.1499 3.1670 3.1996 3.2556 3.4453 3.4673 3.6253 3.6386 3.8575 3.8653 3.8686 3.8839 3.9398 3.9609 4.0736 4.0839 4.2077 4.2159 4.4296 4.4451 4.4613 4.4790 4.6834 4.6929 4.8126 4.8315 4.9977 5.0060 5.0985 5.1053 5.1701 5.1854 5.3161 5.3391 5.3587 5.3703 5.4508 5.4544 5.5810 5.5865 5.6664 5.6695 5.8325 5.8394 5.8535 5.8629 6.1849 6.1961 8.8092 8.8119 8.8476 8.8515 8.9715 8.9755 9.0638 9.0683 9.1028 9.1283 9.2661 9.2746 9.6341 9.6547 9.7590 9.7734 9.8959 9.9027 10.0794 10.0937 10.1406 10.1782 10.3061 10.3341 10.4608 10.4762 10.7387 10.7438 11.1232 11.1798 11.2531 11.2768 11.6512 11.7205 11.9383 11.9788 12.2623 12.4157 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9983 0.9892 0.0036 0.0019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1938-0.0000 ( 19648 PWs) bands (ev): -69.5366 -69.5366 -69.5358 -69.5358 -54.4435 -54.4435 -54.4435 -54.4435 -39.3236 -39.3231 -39.3212 -39.3208 -38.1716 -38.1713 -38.1680 -38.1677 -38.0525 -38.0520 -38.0514 -38.0509 -30.4600 -30.4599 -30.4593 -30.4592 -28.1298 -28.1293 -28.1291 -28.1285 -27.9445 -27.9442 -27.9438 -27.9436 -12.2701 -12.2696 -12.0901 -12.0882 -10.8225 -10.8053 -10.6938 -10.6853 -10.6304 -10.6300 -10.4809 -10.4791 -10.3064 -10.3009 -10.1042 -10.1003 -9.9075 -9.8741 -9.7102 -9.6593 -9.6309 -9.5855 -9.5628 -9.5180 -2.9705 -2.9697 -2.9145 -2.9124 0.5704 0.5882 0.7690 0.7893 1.3629 1.4601 1.6645 1.7124 1.7170 1.7630 1.9906 2.0104 2.0439 2.0776 2.3737 2.3914 2.4677 2.4816 2.5941 2.6015 2.6696 2.6738 2.8495 2.8688 2.8829 2.9085 3.3785 3.4044 3.4436 3.4689 3.5973 3.6125 3.7561 3.7975 3.8800 3.8954 3.9493 3.9650 4.1573 4.1933 4.2264 4.2358 4.3513 4.3772 4.4709 4.4858 4.6113 4.6154 4.8395 4.8688 4.9275 4.9383 5.0755 5.0862 5.1843 5.1889 5.2839 5.2899 5.3269 5.3344 5.4609 5.4646 5.5632 5.5708 5.6349 5.6390 5.7925 5.7941 5.9314 5.9377 6.1867 6.2024 8.7680 8.7788 8.8605 8.8611 9.0277 9.0369 9.0718 9.0829 9.1380 9.1508 9.2705 9.2857 9.6030 9.6315 9.6564 9.7181 9.8007 9.8256 10.0150 10.0432 10.2245 10.2358 10.3250 10.3494 10.4548 10.4727 10.7172 10.7252 10.8632 10.9019 11.2506 11.2721 11.8987 11.9512 12.0027 12.0773 12.2502 12.2899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9781 0.9457 0.0026 0.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1938 0.1915 ( 19659 PWs) bands (ev): -69.5370 -69.5370 -69.5359 -69.5359 -54.4435 -54.4435 -54.4435 -54.4435 -39.3236 -39.3231 -39.3212 -39.3208 -38.1717 -38.1713 -38.1680 -38.1677 -38.0525 -38.0520 -38.0515 -38.0510 -30.4600 -30.4599 -30.4593 -30.4592 -28.1298 -28.1293 -28.1291 -28.1285 -27.9445 -27.9442 -27.9438 -27.9436 -12.2618 -12.2618 -12.0985 -12.0970 -10.8259 -10.8094 -10.6919 -10.6843 -10.6322 -10.6313 -10.4809 -10.4790 -10.3071 -10.2981 -10.1051 -10.0949 -9.9041 -9.8730 -9.7102 -9.6583 -9.6311 -9.5853 -9.5634 -9.5191 -3.0308 -3.0301 -2.8542 -2.8528 0.5709 0.5895 0.7573 0.7763 1.3605 1.4646 1.6286 1.6927 1.7288 1.7492 2.0460 2.0626 2.1531 2.1649 2.2939 2.3133 2.4089 2.4261 2.5129 2.5262 2.7157 2.7330 2.8672 2.8940 2.9552 2.9625 3.3261 3.3436 3.5493 3.5641 3.6277 3.6299 3.7423 3.7608 3.8411 3.8547 3.9508 3.9579 4.1173 4.1227 4.2061 4.2351 4.3277 4.3367 4.5027 4.5222 4.6659 4.6849 4.7807 4.7891 4.9727 4.9909 5.0726 5.0869 5.1757 5.1777 5.2894 5.2955 5.3423 5.3481 5.4283 5.4371 5.4958 5.5004 5.6185 5.6235 5.8442 5.8462 5.9253 5.9300 6.2447 6.2706 8.7536 8.7667 8.8545 8.8573 9.0300 9.0379 9.0750 9.0825 9.1240 9.1377 9.2796 9.2884 9.6046 9.6297 9.6431 9.6992 9.8144 9.8440 10.0490 10.0714 10.1888 10.2007 10.2946 10.3233 10.4608 10.4761 10.7066 10.7268 10.8456 10.8930 11.3007 11.3085 11.8742 11.9022 11.9349 12.0283 12.1771 12.2137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9921 0.9786 0.0014 0.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3875-0.0000 ( 19635 PWs) bands (ev): -69.5361 -69.5361 -69.5358 -69.5358 -54.4435 -54.4435 -54.4435 -54.4435 -39.3228 -39.3224 -39.3219 -39.3215 -38.1705 -38.1702 -38.1691 -38.1688 -38.0523 -38.0519 -38.0515 -38.0511 -30.4598 -30.4597 -30.4596 -30.4595 -28.1298 -28.1296 -28.1289 -28.1287 -27.9445 -27.9444 -27.9437 -27.9436 -12.1302 -12.1254 -12.0467 -12.0430 -10.9532 -10.9472 -10.8816 -10.8672 -10.5725 -10.5696 -10.5054 -10.4894 -10.2635 -10.2466 -10.1462 -10.1453 -9.8507 -9.8156 -9.7740 -9.7301 -9.6023 -9.5853 -9.5537 -9.5386 -2.8635 -2.8590 -2.8350 -2.8290 0.6960 0.7159 0.8461 0.8545 1.3664 1.4818 1.5376 1.6120 1.6858 1.7877 1.8455 1.9431 2.2091 2.2107 2.2752 2.2757 2.5247 2.5303 2.7225 2.7466 2.7890 2.8064 2.9036 2.9361 2.9976 3.0149 3.0427 3.0675 3.4884 3.5034 3.6278 3.6427 3.7032 3.7230 3.7332 3.7628 3.9415 3.9589 4.0742 4.0775 4.3396 4.3415 4.3825 4.4006 4.4793 4.4981 4.6180 4.6422 4.7900 4.8047 4.9034 4.9195 4.9722 4.9738 5.0610 5.0726 5.1557 5.1607 5.3634 5.3743 5.3784 5.3888 5.4522 5.4651 5.6467 5.6535 5.7884 5.7904 6.1407 6.1573 6.3245 6.3329 8.7328 8.7477 8.7887 8.7928 9.0562 9.0635 9.0917 9.1133 9.2019 9.2438 9.2848 9.3077 9.4729 9.4902 9.4962 9.5329 9.7549 9.8066 9.8645 9.9236 10.1623 10.1929 10.2151 10.2384 10.5425 10.5464 10.6315 10.6488 11.0042 11.0307 11.1198 11.1556 11.9415 12.0535 12.0990 12.1766 12.2703 12.2925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9964 0.2890 0.0184 0.0009 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3875 0.1915 ( 19664 PWs) bands (ev): -69.5370 -69.5370 -69.5363 -69.5363 -54.4435 -54.4435 -54.4435 -54.4435 -39.3229 -39.3224 -39.3219 -39.3215 -38.1705 -38.1702 -38.1691 -38.1688 -38.0523 -38.0519 -38.0515 -38.0511 -30.4598 -30.4597 -30.4596 -30.4595 -28.1298 -28.1296 -28.1289 -28.1287 -27.9445 -27.9444 -27.9437 -27.9436 -12.1263 -12.1215 -12.0493 -12.0456 -10.9561 -10.9513 -10.8827 -10.8694 -10.5724 -10.5692 -10.5053 -10.4889 -10.2627 -10.2462 -10.1478 -10.1458 -9.8474 -9.8127 -9.7722 -9.7276 -9.6026 -9.5853 -9.5542 -9.5396 -2.8863 -2.8820 -2.8117 -2.8066 0.6869 0.7077 0.8277 0.8336 1.3203 1.4237 1.4828 1.5729 1.7497 1.7794 1.9536 1.9833 2.2367 2.2516 2.3629 2.3866 2.5174 2.5279 2.7199 2.7304 2.7572 2.8029 2.8607 2.8828 2.9750 2.9981 3.0969 3.1189 3.4458 3.4552 3.6155 3.6356 3.7402 3.7576 3.7816 3.7969 3.8876 3.8980 4.0853 4.0998 4.2503 4.2604 4.3600 4.3722 4.5601 4.5705 4.6468 4.6696 4.7687 4.7741 4.9173 4.9227 4.9836 5.0005 5.1001 5.1148 5.2090 5.2116 5.2634 5.2673 5.3778 5.3800 5.4503 5.4618 5.5601 5.5703 5.7262 5.7298 6.2323 6.2448 6.3528 6.3758 8.7193 8.7352 8.7751 8.7798 9.0506 9.0579 9.0877 9.1065 9.2041 9.2426 9.2860 9.3089 9.4767 9.5108 9.5264 9.5402 9.7718 9.8272 9.8955 9.9510 10.0893 10.1196 10.1699 10.1934 10.5029 10.5187 10.6312 10.6539 11.0712 11.0822 11.1948 11.2227 11.8601 11.9242 12.0003 12.0382 12.3135 12.3502 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.9978 0.2577 0.0200 0.0008 0.0002 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 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 ( 19638 PWs) bands (ev): -69.5359 -69.5359 -69.5355 -69.5355 -54.4435 -54.4435 -54.4435 -54.4435 -39.3231 -39.3224 -39.3220 -39.3213 -38.1708 -38.1702 -38.1692 -38.1685 -38.0520 -38.0519 -38.0515 -38.0514 -30.4599 -30.4597 -30.4596 -30.4594 -28.1298 -28.1296 -28.1288 -28.1285 -27.9447 -27.9446 -27.9438 -27.9437 -12.1810 -12.1793 -12.0927 -12.0907 -10.8507 -10.8492 -10.8133 -10.8069 -10.6253 -10.6253 -10.6045 -10.5981 -10.1375 -10.1313 -10.1050 -10.1042 -9.8552 -9.8096 -9.7552 -9.7032 -9.6178 -9.5874 -9.5824 -9.5324 -2.9457 -2.9447 -2.9230 -2.9224 0.6992 0.7028 0.7066 0.7109 1.4841 1.5003 1.5742 1.5744 1.6376 1.6418 1.7287 1.7664 2.2857 2.3163 2.3982 2.4013 2.5591 2.5715 2.7014 2.7118 2.7599 2.7757 2.8217 2.8683 2.8685 2.8843 3.1162 3.1204 3.3257 3.3795 3.5136 3.5221 3.6967 3.7406 3.7964 3.8121 4.1518 4.1521 4.2437 4.2589 4.2707 4.2856 4.3388 4.3690 4.4986 4.5081 4.6403 4.6430 4.8656 4.8901 4.9039 4.9160 5.2162 5.2291 5.2671 5.2738 5.2812 5.2983 5.3744 5.3805 5.4296 5.4380 5.5346 5.5385 5.6607 5.6737 5.7284 5.7404 5.9929 6.0133 6.2302 6.2327 8.8474 8.8497 8.8552 8.8570 9.0207 9.0221 9.0329 9.0495 9.1301 9.1372 9.1690 9.1707 9.5485 9.5702 9.5917 9.6018 9.7636 9.8117 9.9174 9.9386 10.0554 10.0581 10.1132 10.1253 10.4827 10.4851 10.5894 10.5922 11.2294 11.2929 11.3344 11.3502 11.9797 11.9888 12.0286 12.0569 12.3419 12.4011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9793 0.8208 0.8019 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 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 0.1915 ( 19673 PWs) bands (ev): -69.5369 -69.5369 -69.5363 -69.5363 -54.4435 -54.4435 -54.4435 -54.4435 -39.3231 -39.3224 -39.3220 -39.3213 -38.1708 -38.1702 -38.1692 -38.1685 -38.0521 -38.0519 -38.0516 -38.0514 -30.4599 -30.4597 -30.4596 -30.4594 -28.1298 -28.1296 -28.1288 -28.1285 -27.9447 -27.9446 -27.9438 -27.9437 -12.1770 -12.1747 -12.0958 -12.0943 -10.8587 -10.8543 -10.8104 -10.8055 -10.6251 -10.6250 -10.6048 -10.5980 -10.1389 -10.1371 -10.1055 -10.1000 -9.8505 -9.8035 -9.7539 -9.6997 -9.6185 -9.5883 -9.5830 -9.5340 -2.9763 -2.9748 -2.8938 -2.8935 0.6663 0.6901 0.6929 0.7140 1.3364 1.4154 1.4540 1.5344 1.7365 1.7584 1.8522 1.8688 2.3154 2.3211 2.4062 2.4337 2.6225 2.6429 2.7173 2.7223 2.7770 2.8028 2.8852 2.8901 2.9997 3.0195 3.0840 3.0870 3.2077 3.2273 3.4867 3.5080 3.6903 3.6979 3.7387 3.7486 3.9853 3.9979 4.1553 4.1627 4.2825 4.2867 4.4058 4.4105 4.5684 4.5877 4.6776 4.6848 4.8325 4.8480 5.0051 5.0279 5.1583 5.1638 5.2387 5.2498 5.3681 5.3750 5.3930 5.4065 5.4149 5.4220 5.4665 5.4681 5.5906 5.5914 5.6432 5.6483 6.1433 6.1484 6.3095 6.3180 8.8345 8.8375 8.8491 8.8530 9.0057 9.0106 9.0293 9.0342 9.1241 9.1283 9.1706 9.1736 9.5998 9.6051 9.6714 9.6859 9.7263 9.7557 9.8203 9.8402 10.0730 10.0773 10.0992 10.1234 10.4778 10.4845 10.5995 10.6066 11.2349 11.2913 11.3000 11.3390 11.8592 11.8877 11.9700 11.9912 12.3394 12.4728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9892 0.8027 0.7648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1938-0.0000 ( 19661 PWs) bands (ev): -69.5372 -69.5372 -69.5356 -69.5356 -54.4435 -54.4435 -54.4435 -54.4435 -39.3229 -39.3224 -39.3220 -39.3214 -38.1707 -38.1701 -38.1692 -38.1687 -38.0521 -38.0518 -38.0516 -38.0514 -30.4598 -30.4597 -30.4596 -30.4595 -28.1297 -28.1296 -28.1289 -28.1286 -27.9447 -27.9445 -27.9439 -27.9438 -12.1472 -12.1419 -12.0688 -12.0648 -10.8354 -10.8294 -10.7573 -10.7410 -10.6770 -10.6698 -10.6132 -10.5964 -10.2488 -10.2302 -10.1400 -10.1364 -9.8338 -9.8007 -9.7416 -9.6982 -9.6290 -9.6147 -9.5835 -9.5502 -2.8901 -2.8854 -2.8630 -2.8573 0.6335 0.6453 0.7684 0.7815 1.3440 1.4497 1.5231 1.5957 1.6604 1.7546 1.8209 1.9018 2.3687 2.3750 2.4099 2.4220 2.4706 2.4782 2.6078 2.6145 2.8033 2.8265 2.8658 2.8762 2.9514 2.9577 3.1354 3.1487 3.3690 3.3830 3.4682 3.5074 3.7600 3.7812 3.8519 3.8553 3.9409 3.9531 4.0657 4.0773 4.3193 4.3276 4.4088 4.4317 4.4761 4.4816 4.6321 4.6351 4.9310 4.9469 4.9918 5.0064 5.0994 5.1100 5.1372 5.1400 5.1773 5.1895 5.3341 5.3412 5.4560 5.4610 5.5594 5.5634 5.6550 5.6647 5.8000 5.8054 6.0535 6.0611 6.2865 6.2964 8.7910 8.8063 8.8523 8.8578 9.0133 9.0422 9.0486 9.0871 9.1091 9.1279 9.1632 9.1924 9.4709 9.4902 9.5719 9.6056 9.7822 9.7901 9.8219 9.8695 10.1839 10.1955 10.2429 10.2754 10.5303 10.5566 10.6070 10.6426 10.9780 11.0081 11.1028 11.1440 11.8656 11.9610 12.0122 12.0946 12.3585 12.3821 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9973 0.9894 0.8752 0.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1938 0.1915 ( 19656 PWs) bands (ev): -69.5365 -69.5365 -69.5361 -69.5361 -54.4435 -54.4435 -54.4435 -54.4435 -39.3229 -39.3223 -39.3220 -39.3214 -38.1706 -38.1701 -38.1692 -38.1687 -38.0520 -38.0518 -38.0516 -38.0514 -30.4598 -30.4597 -30.4596 -30.4595 -28.1298 -28.1296 -28.1289 -28.1286 -27.9447 -27.9446 -27.9439 -27.9438 -12.1436 -12.1384 -12.0714 -12.0673 -10.8376 -10.8324 -10.7596 -10.7442 -10.6765 -10.6693 -10.6123 -10.5951 -10.2495 -10.2308 -10.1404 -10.1386 -9.8301 -9.7961 -9.7400 -9.6955 -9.6292 -9.6147 -9.5838 -9.5513 -2.9128 -2.9081 -2.8404 -2.8349 0.6324 0.6442 0.7568 0.7674 1.2764 1.3674 1.4259 1.4994 1.7590 1.8352 1.9148 1.9899 2.3451 2.3508 2.4038 2.4273 2.5507 2.5604 2.6603 2.6787 2.8258 2.8415 2.8831 2.8894 2.9511 2.9569 3.1274 3.1448 3.3763 3.4020 3.4215 3.4503 3.6859 3.7014 3.7680 3.7796 3.9637 3.9780 4.1137 4.1316 4.2447 4.2608 4.4343 4.4458 4.5416 4.5573 4.6583 4.6682 4.8503 4.8602 5.0627 5.0701 5.0971 5.1106 5.1531 5.1610 5.2262 5.2320 5.3233 5.3277 5.4083 5.4122 5.4708 5.4746 5.5742 5.5807 5.7166 5.7198 6.1941 6.2032 6.3412 6.3594 8.7824 8.7979 8.8506 8.8548 9.0130 9.0428 9.0511 9.0768 9.1104 9.1272 9.1749 9.2044 9.5144 9.5398 9.6083 9.6467 9.7833 9.7939 9.8238 9.8744 10.0996 10.1262 10.1618 10.1965 10.5094 10.5301 10.6443 10.6676 10.9814 11.0243 11.1998 11.2446 11.8118 11.8747 11.9547 11.9823 12.3667 12.3850 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9971 0.9900 0.7482 0.2534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3875-0.0000 ( 19659 PWs) bands (ev): -69.5367 -69.5367 -69.5362 -69.5362 -54.4435 -54.4435 -54.4435 -54.4435 -39.3225 -39.3222 -39.3221 -39.3219 -38.1701 -38.1698 -38.1696 -38.1693 -38.0519 -38.0518 -38.0516 -38.0515 -30.4598 -30.4597 -30.4597 -30.4596 -28.1296 -28.1295 -28.1291 -28.1290 -27.9445 -27.9444 -27.9441 -27.9440 -12.0721 -12.0682 -12.0383 -12.0334 -10.8237 -10.8058 -10.7702 -10.7644 -10.6314 -10.6216 -10.5059 -10.4939 -10.4332 -10.4207 -10.2965 -10.2827 -9.7847 -9.7688 -9.7374 -9.7124 -9.6396 -9.6311 -9.6009 -9.5898 -2.7847 -2.7785 -2.7669 -2.7642 0.6331 0.6431 0.7272 0.7310 1.3828 1.4813 1.5467 1.5559 1.6875 1.7837 1.8046 1.8213 2.3508 2.3582 2.3899 2.4037 2.5577 2.5632 2.6805 2.6931 2.8995 2.9419 2.9633 2.9751 2.9957 3.0002 3.1737 3.1891 3.2584 3.2742 3.5119 3.5315 3.7133 3.7410 3.7764 3.7882 4.0259 4.0343 4.0445 4.0544 4.1974 4.2009 4.3519 4.3566 4.5212 4.5303 4.6122 4.6255 4.8462 4.8535 4.8850 4.8892 4.9925 5.0035 5.0709 5.0881 5.2267 5.2312 5.3041 5.3063 5.3604 5.3659 5.4582 5.4639 5.7236 5.7328 5.8013 5.8036 6.2382 6.2434 6.3408 6.3538 8.7537 8.7644 8.7908 8.7953 9.0063 9.0431 9.0549 9.0988 9.1079 9.1485 9.1598 9.2088 9.4686 9.4813 9.5042 9.5111 9.7719 9.7949 9.8147 9.8407 10.2839 10.3675 10.4145 10.4512 10.6154 10.6378 10.6940 10.7245 10.8074 10.8113 10.9225 10.9293 11.8354 11.9218 11.9870 12.0609 12.1682 12.2224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9975 0.9537 0.9001 0.1968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3875 0.1915 ( 19664 PWs) bands (ev): -69.5370 -69.5370 -69.5363 -69.5363 -54.4435 -54.4435 -54.4435 -54.4435 -39.3225 -39.3222 -39.3221 -39.3219 -38.1701 -38.1699 -38.1695 -38.1693 -38.0520 -38.0518 -38.0516 -38.0515 -30.4598 -30.4597 -30.4597 -30.4596 -28.1296 -28.1295 -28.1291 -28.1290 -27.9445 -27.9445 -27.9441 -27.9440 -12.0703 -12.0667 -12.0390 -12.0339 -10.8249 -10.8073 -10.7701 -10.7645 -10.6324 -10.6229 -10.5062 -10.4951 -10.4332 -10.4207 -10.2980 -10.2858 -9.7825 -9.7664 -9.7355 -9.7106 -9.6391 -9.6303 -9.6006 -9.5899 -2.7914 -2.7866 -2.7585 -2.7545 0.6341 0.6447 0.7247 0.7278 1.3453 1.4342 1.5463 1.5784 1.6122 1.6879 1.8051 1.8288 2.3934 2.4010 2.4508 2.4655 2.5652 2.5793 2.6491 2.6599 2.8850 2.9038 2.9646 2.9724 3.0089 3.0232 3.1580 3.1791 3.4201 3.4314 3.5774 3.5898 3.6855 3.7111 3.7908 3.7989 3.9733 3.9866 4.0511 4.0562 4.2036 4.2071 4.3028 4.3087 4.5660 4.5752 4.6726 4.6845 4.8164 4.8193 4.8994 4.9027 4.9818 4.9846 5.0195 5.0326 5.2384 5.2411 5.2574 5.2639 5.3626 5.3675 5.4496 5.4550 5.6361 5.6412 5.7066 5.7082 6.2963 6.3089 6.3800 6.3977 8.7506 8.7603 8.7894 8.7936 9.0035 9.0380 9.0552 9.0912 9.1051 9.1479 9.1641 9.2173 9.5210 9.5372 9.5506 9.5640 9.7964 9.8211 9.8288 9.8627 10.1641 10.2462 10.3414 10.3839 10.5625 10.6161 10.7123 10.7340 10.7738 10.7876 10.9893 10.9983 11.8504 11.9007 12.0150 12.0638 12.2358 12.2894 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9980 0.9558 0.8677 0.1163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1897 ev ! total energy = -1134.67768436 Ry Harris-Foulkes estimate = -1134.67768437 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -632.63007068 Ry hartree contribution = 383.49997732 Ry xc contribution = -206.60437751 Ry ewald contribution = -678.94255338 Ry smearing contrib. (-TS) = -0.00066011 Ry convergence has been achieved in 24 iterations Writing output data file MnTeMoO6.save init_run : 13.88s CPU 8.45s WALL ( 1 calls) electrons : 823.38s CPU 582.76s WALL ( 1 calls) Called by init_run: wfcinit : 12.37s CPU 7.55s WALL ( 1 calls) potinit : 0.24s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 639.60s CPU 486.39s WALL ( 24 calls) sum_band : 171.74s CPU 88.79s WALL ( 24 calls) v_of_rho : 0.86s CPU 0.43s WALL ( 25 calls) v_h : 0.07s CPU 0.03s WALL ( 25 calls) v_xc : 0.80s CPU 0.40s WALL ( 25 calls) newd : 10.32s CPU 5.45s WALL ( 25 calls) mix_rho : 0.69s CPU 0.36s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.70s CPU 0.92s WALL ( 882 calls) cegterg : 618.15s CPU 475.20s WALL ( 432 calls) Called by sum_band: sum_band:bec : 9.58s CPU 4.88s WALL ( 432 calls) addusdens : 3.02s CPU 1.99s WALL ( 24 calls) Called by *egterg: h_psi : 428.88s CPU 290.50s WALL ( 1957 calls) s_psi : 22.16s CPU 19.61s WALL ( 1957 calls) g_psi : 0.39s CPU 0.36s WALL ( 1507 calls) cdiaghg : 113.97s CPU 113.40s WALL ( 1939 calls) cegterg:over : 20.50s CPU 20.58s WALL ( 1507 calls) cegterg:upda : 14.73s CPU 14.62s WALL ( 1507 calls) cegterg:last : 6.06s CPU 6.13s WALL ( 432 calls) cdiaghg:chol : 4.72s CPU 4.73s WALL ( 1939 calls) cdiaghg:inve : 3.76s CPU 3.83s WALL ( 1939 calls) cdiaghg:para : 8.82s CPU 8.68s WALL ( 3878 calls) Called by h_psi: h_psi:vloc : 374.46s CPU 246.35s WALL ( 1957 calls) h_psi:vnl : 53.56s CPU 43.47s WALL ( 1957 calls) add_vuspsi : 25.46s CPU 20.86s WALL ( 1957 calls) General routines calbec : 49.54s CPU 33.49s WALL ( 2389 calls) fft : 2.08s CPU 1.10s WALL ( 759 calls) ffts : 0.31s CPU 0.16s WALL ( 196 calls) fftw : 492.17s CPU 304.90s WALL ( 858312 calls) interpolate : 0.62s CPU 0.32s WALL ( 196 calls) Parallel routines fft_scatter : 311.43s CPU 208.78s WALL ( 859267 calls) PWSCF : 14m13.11s CPU 10m21.23s WALL This run was terminated on: 17:23:27 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=