Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:47 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 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 35 35 9 3227 3227 449 Max 36 36 10 3250 3250 468 Sum 2587 2587 703 233433 233433 32897 bravais-lattice index = 14 lattice parameter (alat) = 10.8678 a.u. unit-cell volume = 2417.6963 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.867814 celldm(2)= 1.000000 celldm(3)= 2.174926 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.174926 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.459786 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ta 13.00 180.94790 Ta( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 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 0.1532619), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1532619), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1532619), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1532619), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1532619), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1532619), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1532619), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 233433 G-vectors FFT dimensions: ( 64, 64, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.74 Mb ( 830, 216) NL pseudopotentials 4.31 Mb ( 415, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3246) G-vector shells 0.01 Mb ( 1533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.94 Mb ( 830, 864) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 4.48 Mb ( 680, 2, 216) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 179.99361, renormalised to 180.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 9.1 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 43.5 secs total energy = -1504.89285351 Ry Harris-Foulkes estimate = -1506.27339458 Ry estimated scf accuracy < 1.89599732 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.3 total cpu time spent up to now is 73.7 secs total energy = -1503.04772701 Ry Harris-Foulkes estimate = -1511.05327677 Ry estimated scf accuracy < 43.45336939 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.3 total cpu time spent up to now is 107.5 secs total energy = -1505.47571279 Ry Harris-Foulkes estimate = -1506.28482217 Ry estimated scf accuracy < 4.08428776 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.9 total cpu time spent up to now is 132.0 secs total energy = -1505.89722299 Ry Harris-Foulkes estimate = -1505.98100550 Ry estimated scf accuracy < 0.45691103 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 153.8 secs total energy = -1505.93395327 Ry Harris-Foulkes estimate = -1505.93888171 Ry estimated scf accuracy < 0.01764065 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 7.8 total cpu time spent up to now is 196.5 secs total energy = -1505.93610142 Ry Harris-Foulkes estimate = -1505.94067352 Ry estimated scf accuracy < 0.01770393 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 7.8 total cpu time spent up to now is 229.2 secs total energy = -1505.93636016 Ry Harris-Foulkes estimate = -1505.94011748 Ry estimated scf accuracy < 0.01815800 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.80E-06, avg # of iterations = 12.8 total cpu time spent up to now is 265.0 secs total energy = -1505.93703247 Ry Harris-Foulkes estimate = -1505.94033243 Ry estimated scf accuracy < 0.02323075 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.80E-06, avg # of iterations = 10.4 total cpu time spent up to now is 300.0 secs total energy = -1505.93859972 Ry Harris-Foulkes estimate = -1505.93880772 Ry estimated scf accuracy < 0.00070452 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.91E-07, avg # of iterations = 10.6 total cpu time spent up to now is 343.4 secs total energy = -1505.93874325 Ry Harris-Foulkes estimate = -1505.93877033 Ry estimated scf accuracy < 0.00015534 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 1.7 total cpu time spent up to now is 366.2 secs total energy = -1505.93875449 Ry Harris-Foulkes estimate = -1505.93875718 Ry estimated scf accuracy < 0.00001399 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-09, avg # of iterations = 3.2 total cpu time spent up to now is 393.4 secs total energy = -1505.93875719 Ry Harris-Foulkes estimate = -1505.93875750 Ry estimated scf accuracy < 0.00000121 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-10, avg # of iterations = 2.8 total cpu time spent up to now is 418.3 secs total energy = -1505.93875735 Ry Harris-Foulkes estimate = -1505.93875741 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.9 total cpu time spent up to now is 442.5 secs total energy = -1505.93875737 Ry Harris-Foulkes estimate = -1505.93875740 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 468.4 secs total energy = -1505.93875738 Ry Harris-Foulkes estimate = -1505.93875739 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.7 total cpu time spent up to now is 491.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29203 PWs) bands (ev): -66.9814 -66.9814 -66.9806 -66.9806 -56.6909 -56.6909 -56.6909 -56.6909 -56.6792 -56.6792 -56.6792 -56.6792 -56.5894 -56.5894 -56.5893 -56.5893 -36.8109 -36.8109 -36.8109 -36.8109 -35.6731 -35.6731 -35.6731 -35.6731 -35.3915 -35.3915 -35.3915 -35.3915 -29.6219 -29.6219 -29.6218 -29.6218 -29.5889 -29.5889 -29.5888 -29.5888 -29.4983 -29.4983 -29.4982 -29.4982 -21.0477 -21.0477 -21.0477 -21.0477 -20.9765 -20.9765 -20.9765 -20.9765 -20.9649 -20.9649 -20.9646 -20.9646 -20.9421 -20.9421 -20.9417 -20.9417 -20.8560 -20.8560 -20.8559 -20.8559 -20.7183 -20.7183 -20.7183 -20.7183 -3.7204 -3.7204 -3.4626 -3.4626 -2.3532 -2.3532 -1.8978 -1.8978 -1.7156 -1.7156 -1.6992 -1.6992 -1.5245 -1.5245 -1.5085 -1.5085 -1.4628 -1.4628 -1.4498 -1.4498 -1.4430 -1.4430 -1.4313 -1.4313 4.1085 4.1085 5.2456 5.2456 5.3017 5.3017 5.4413 5.4413 5.4590 5.4590 5.4704 5.4704 5.4938 5.4938 5.6058 5.6058 5.7485 5.7485 5.9538 5.9538 6.1625 6.1625 6.2324 6.2324 6.3991 6.3991 6.5006 6.5006 6.5348 6.5348 6.6860 6.6860 6.8049 6.8049 6.9988 6.9988 7.0798 7.0798 7.3252 7.3252 7.5717 7.5717 7.7257 7.7257 7.9131 7.9131 7.9145 7.9145 7.9272 7.9272 8.1794 8.1794 8.2055 8.2055 8.4129 8.4129 8.4369 8.4369 8.4536 8.4536 8.4977 8.4977 9.0831 9.0831 9.2025 9.2025 9.2444 9.2444 9.3770 9.3770 9.8368 9.8368 10.1390 10.1390 10.9255 10.9255 10.9720 10.9720 11.0068 11.0068 11.0106 11.0106 11.2181 11.2181 11.5193 11.5193 11.5440 11.5440 11.6426 11.6426 11.7024 11.7024 11.7481 11.7481 11.9395 11.9395 12.2401 12.2401 12.3428 12.3428 12.4247 12.4247 12.4606 12.4606 13.2716 13.2716 13.3101 13.3101 13.3713 13.3713 13.3899 13.3899 13.8973 13.8973 14.0253 14.0253 14.1243 14.1243 14.1463 14.1463 14.1974 14.1974 14.2742 14.2742 14.5181 14.5181 14.5951 14.5951 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.9372 0.9372 0.0105 0.0105 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1533 ( 29239 PWs) bands (ev): -66.9818 -66.9818 -66.9815 -66.9815 -56.6909 -56.6909 -56.6909 -56.6909 -56.6792 -56.6792 -56.6792 -56.6792 -56.5894 -56.5894 -56.5893 -56.5893 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6732 -35.6732 -35.3915 -35.3915 -35.3914 -35.3914 -29.6219 -29.6219 -29.6218 -29.6218 -29.5889 -29.5889 -29.5888 -29.5888 -29.4983 -29.4983 -29.4982 -29.4982 -21.0477 -21.0477 -21.0477 -21.0476 -20.9765 -20.9765 -20.9765 -20.9765 -20.9649 -20.9648 -20.9647 -20.9646 -20.9421 -20.9419 -20.9419 -20.9417 -20.8560 -20.8560 -20.8560 -20.8560 -20.7183 -20.7183 -20.7183 -20.7183 -3.6675 -3.6675 -3.5416 -3.5416 -2.2275 -2.2275 -2.0030 -2.0030 -1.7229 -1.7156 -1.6992 -1.6899 -1.5305 -1.5246 -1.5085 -1.4942 -1.4737 -1.4653 -1.4627 -1.4498 -1.4430 -1.4340 -1.4313 -1.4241 4.3320 4.3326 4.8731 4.8754 5.3723 5.3745 5.4396 5.4454 5.4493 5.4494 5.4613 5.4664 5.4740 5.4910 5.5350 5.5661 5.7258 5.7579 5.8597 5.8709 6.2011 6.2158 6.2377 6.2872 6.4417 6.4453 6.4555 6.5151 6.5655 6.5843 6.5963 6.6878 6.7893 6.8251 6.8497 7.0259 7.2578 7.2643 7.5131 7.5384 7.5882 7.5994 7.7620 7.7688 7.7957 7.8032 7.9300 7.9346 8.0230 8.0339 8.1139 8.1670 8.2053 8.2772 8.3828 8.4030 8.4602 8.4901 8.5190 8.5265 8.5342 8.5534 9.0135 9.0167 9.1062 9.1703 9.1880 9.2076 9.2264 9.2846 9.3134 9.3562 10.6674 10.6709 10.8867 10.9063 10.9362 10.9383 11.0141 11.0253 11.0381 11.0657 11.0999 11.1154 11.4438 11.4521 11.5809 11.5930 11.6175 11.6441 11.6712 11.6875 11.7147 11.7979 11.9578 12.0821 12.1489 12.3016 12.3113 12.3266 12.4024 12.4051 12.4558 12.5975 13.2754 13.2912 13.3051 13.3156 13.3860 13.3868 13.3878 13.3901 13.9855 14.0075 14.0379 14.0496 14.0704 14.0913 14.1260 14.1710 14.2160 14.2859 14.3108 14.3250 14.4383 14.4857 14.5062 14.5096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4980 0.2894 0.0628 0.0094 0.0013 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 29259 PWs) bands (ev): -66.9826 -66.9826 -66.9813 -66.9813 -56.6898 -56.6898 -56.6898 -56.6898 -56.6802 -56.6802 -56.6802 -56.6802 -56.5896 -56.5896 -56.5895 -56.5895 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6732 -35.6732 -35.3915 -35.3915 -35.3915 -35.3915 -29.6182 -29.6181 -29.6178 -29.6178 -29.5890 -29.5890 -29.5886 -29.5886 -29.5023 -29.5023 -29.5022 -29.5022 -21.0501 -21.0501 -21.0390 -21.0390 -21.0136 -21.0135 -21.0009 -21.0009 -20.9357 -20.9357 -20.9344 -20.9344 -20.9204 -20.9204 -20.9195 -20.9194 -20.8498 -20.8498 -20.8495 -20.8495 -20.7504 -20.7503 -20.7487 -20.7487 -3.5331 -3.5331 -3.2821 -3.2821 -2.2767 -2.2765 -1.8685 -1.8680 -1.8526 -1.8524 -1.7883 -1.7883 -1.6936 -1.6936 -1.6292 -1.6288 -1.5524 -1.5520 -1.5146 -1.5140 -1.4688 -1.4681 -1.4654 -1.4648 4.3189 4.3240 4.9607 4.9875 5.1783 5.1862 5.2581 5.2765 5.4288 5.4361 5.5646 5.5760 5.5915 5.5938 5.6713 5.6772 5.6951 5.6968 5.7314 5.7394 6.3166 6.3247 6.4773 6.4785 6.5874 6.5941 6.6215 6.6310 6.9418 6.9732 7.1028 7.1050 7.1623 7.1917 7.2376 7.2725 7.2933 7.3388 7.3993 7.4058 7.4808 7.4860 7.5737 7.6650 7.7269 7.7357 7.7424 7.7698 7.7754 7.8149 8.1233 8.1773 8.2280 8.2474 8.3874 8.4103 8.4121 8.4336 8.5438 8.5748 8.6393 8.6808 8.7344 8.7569 8.8950 8.9158 8.9299 8.9307 9.0686 9.0729 9.7596 9.7613 10.1605 10.1877 10.7078 10.7255 10.7276 10.7492 10.8155 10.8341 10.9010 10.9214 11.1883 11.2361 11.2805 11.2965 11.3560 11.3637 11.3832 11.3966 11.5504 11.5573 11.5867 11.5882 11.8552 11.8602 12.1673 12.2126 12.2996 12.3305 12.3381 12.3824 12.4889 12.5090 13.5685 13.5707 13.7549 13.7552 13.8897 13.9027 13.9193 13.9228 13.9554 13.9660 14.0365 14.0437 14.0696 14.0770 14.2001 14.2084 14.3869 14.4028 14.4749 14.4951 14.5221 14.5239 14.6609 14.6611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9029 0.8490 0.3919 0.3656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1533 ( 29237 PWs) bands (ev): -66.9821 -66.9821 -66.9811 -66.9811 -56.6898 -56.6898 -56.6898 -56.6898 -56.6802 -56.6802 -56.6802 -56.6802 -56.5896 -56.5896 -56.5895 -56.5895 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3915 -35.3915 -35.3915 -35.3915 -29.6181 -29.6181 -29.6178 -29.6178 -29.5890 -29.5890 -29.5886 -29.5886 -29.5023 -29.5023 -29.5022 -29.5022 -21.0501 -21.0501 -21.0390 -21.0390 -21.0136 -21.0135 -21.0009 -21.0009 -20.9357 -20.9357 -20.9344 -20.9344 -20.9204 -20.9204 -20.9195 -20.9194 -20.8498 -20.8498 -20.8495 -20.8495 -20.7504 -20.7503 -20.7487 -20.7487 -3.4820 -3.4820 -3.3595 -3.3595 -2.1583 -2.1580 -1.9500 -1.9495 -1.8655 -1.8651 -1.7880 -1.7865 -1.7062 -1.7058 -1.6321 -1.6298 -1.5315 -1.5298 -1.4986 -1.4977 -1.4914 -1.4879 -1.4717 -1.4693 4.5218 4.5267 4.9218 4.9430 5.1033 5.1617 5.1898 5.2217 5.3239 5.3357 5.4499 5.4587 5.5984 5.6038 5.6493 5.6538 5.6959 5.7005 5.7133 5.7191 6.3175 6.3426 6.4344 6.4555 6.5625 6.5731 6.6806 6.6862 6.9852 7.0105 7.1383 7.1484 7.2551 7.2710 7.3159 7.3333 7.3972 7.4076 7.4299 7.4531 7.4883 7.5488 7.6401 7.6707 7.6797 7.7193 7.7317 7.7527 7.8675 7.8704 8.1010 8.1338 8.1870 8.2107 8.3968 8.4410 8.4456 8.4762 8.4933 8.5121 8.6173 8.6452 8.7208 8.7295 8.8759 8.8894 8.9065 8.9152 9.1011 9.1176 9.3297 9.3474 10.4970 10.5202 10.6721 10.6743 10.7442 10.7624 10.7977 10.8533 10.8875 10.9866 11.1008 11.1417 11.1529 11.2542 11.2749 11.3531 11.4346 11.4855 11.5165 11.5522 11.6918 11.7527 11.9601 11.9888 12.0086 12.0601 12.2152 12.2694 12.4029 12.4179 12.4879 12.5066 13.7187 13.7236 13.8135 13.8180 13.8638 13.8868 13.9156 13.9395 13.9737 13.9862 14.0362 14.0413 14.0525 14.0619 14.2216 14.2374 14.3139 14.3406 14.4167 14.4247 14.5105 14.5223 14.6474 14.6599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9912 0.8904 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 29222 PWs) bands (ev): -66.9823 -66.9823 -66.9805 -66.9805 -56.6873 -56.6873 -56.6873 -56.6873 -56.6824 -56.6824 -56.6823 -56.6823 -56.5899 -56.5899 -56.5898 -56.5898 -36.8110 -36.8110 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3915 -35.3915 -35.3914 -35.3914 -29.6101 -29.6101 -29.6092 -29.6092 -29.5911 -29.5910 -29.5900 -29.5900 -29.5092 -29.5092 -29.5090 -29.5090 -21.0555 -21.0555 -21.0462 -21.0462 -20.9952 -20.9952 -20.9872 -20.9872 -20.9382 -20.9382 -20.9345 -20.9344 -20.8860 -20.8860 -20.8795 -20.8794 -20.8398 -20.8398 -20.8361 -20.8361 -20.8109 -20.8109 -20.8055 -20.8055 -3.0288 -3.0288 -2.8024 -2.8024 -2.3817 -2.3812 -2.1950 -2.1943 -2.0606 -2.0603 -1.8731 -1.8730 -1.8053 -1.8046 -1.7825 -1.7819 -1.7327 -1.7326 -1.5869 -1.5849 -1.5783 -1.5764 -1.5202 -1.5202 4.6201 4.6279 4.7048 4.7053 4.8647 4.8760 5.2959 5.2983 5.6741 5.6783 5.6970 5.7041 5.9561 5.9632 6.0267 6.0329 6.0534 6.0756 6.1313 6.1491 6.3749 6.3894 6.4503 6.4593 6.5503 6.5637 6.5959 6.6062 6.6773 6.6844 6.7205 6.7242 6.9262 6.9372 7.1787 7.1874 7.5425 7.5460 7.5503 7.5594 7.6123 7.6215 7.6372 7.6641 7.7552 7.7601 7.9505 7.9507 8.0797 8.1231 8.1510 8.1568 8.2461 8.2474 8.3774 8.3780 8.4079 8.4285 8.4737 8.4800 8.6780 8.6855 8.7767 8.8113 8.8713 8.9215 8.9692 8.9743 9.2589 9.2694 9.5663 9.5767 10.0567 10.1024 10.2543 10.2887 10.4310 10.4390 10.5108 10.5232 10.5983 10.6109 10.7449 10.7597 11.1415 11.1720 11.1929 11.2065 11.2683 11.2778 11.4025 11.4055 11.6034 11.6064 11.8271 11.8301 12.0208 12.0464 12.2560 12.2973 12.3358 12.3429 12.7005 12.7044 13.3657 13.3708 13.5067 13.5075 13.7595 13.7713 13.9948 13.9999 14.1619 14.1760 14.2205 14.2237 14.4011 14.4098 14.4278 14.4610 14.5230 14.5324 14.5935 14.6162 14.6516 14.6541 14.6823 14.6932 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1593 0.1319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1533 ( 29206 PWs) bands (ev): -66.9815 -66.9815 -66.9807 -66.9807 -56.6873 -56.6873 -56.6873 -56.6873 -56.6824 -56.6824 -56.6823 -56.6823 -56.5899 -56.5899 -56.5898 -56.5898 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3915 -35.3915 -35.3914 -35.3914 -29.6101 -29.6101 -29.6092 -29.6092 -29.5911 -29.5910 -29.5900 -29.5900 -29.5092 -29.5092 -29.5090 -29.5090 -21.0555 -21.0555 -21.0462 -21.0462 -20.9952 -20.9952 -20.9872 -20.9872 -20.9382 -20.9382 -20.9345 -20.9344 -20.8860 -20.8860 -20.8795 -20.8794 -20.8398 -20.8398 -20.8361 -20.8361 -20.8109 -20.8109 -20.8055 -20.8055 -2.9848 -2.9847 -2.8726 -2.8725 -2.3546 -2.3531 -2.2402 -2.2380 -1.9674 -1.9662 -1.8716 -1.8702 -1.8147 -1.8116 -1.8065 -1.8037 -1.7179 -1.7178 -1.6236 -1.6233 -1.5646 -1.5644 -1.5341 -1.5341 4.6394 4.6478 4.6808 4.6902 5.0346 5.0424 5.3187 5.3563 5.5092 5.5514 5.6776 5.7009 5.7708 5.7869 5.8834 5.8974 6.0799 6.0832 6.1667 6.1677 6.2783 6.2873 6.3672 6.3830 6.6032 6.6185 6.6312 6.6595 6.7197 6.7310 6.7847 6.7870 7.2154 7.2322 7.3630 7.3787 7.5101 7.5218 7.5363 7.5404 7.5700 7.5786 7.6283 7.6517 7.7523 7.7653 7.8756 7.8886 8.0876 8.1156 8.1375 8.1506 8.2456 8.2739 8.3442 8.3585 8.3795 8.4009 8.4430 8.4639 8.6491 8.6746 8.7925 8.8463 8.9473 8.9735 8.9918 9.0180 9.2227 9.2353 9.3808 9.4010 10.0897 10.1757 10.2196 10.2709 10.3450 10.4033 10.4451 10.4524 10.6602 10.6694 10.7786 10.8232 11.1776 11.1888 11.1934 11.2029 11.3072 11.3267 11.3574 11.3787 11.6811 11.7086 11.8093 11.8128 12.0363 12.0558 12.1503 12.1728 12.4282 12.4492 12.5911 12.5972 13.4482 13.5190 13.5822 13.6217 13.7626 13.7808 13.9015 13.9448 14.0137 14.0297 14.1944 14.2158 14.4026 14.4202 14.4742 14.4797 14.5422 14.5626 14.5714 14.5896 14.6531 14.6924 14.7206 14.7253 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 29197 PWs) bands (ev): -66.9810 -66.9810 -66.9809 -66.9809 -56.6879 -56.6879 -56.6879 -56.6879 -56.6818 -56.6818 -56.6818 -56.6818 -56.5898 -56.5898 -56.5898 -56.5898 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3914 -35.3914 -35.3914 -35.3914 -29.6113 -29.6113 -29.6112 -29.6112 -29.5904 -29.5903 -29.5903 -29.5902 -29.5077 -29.5077 -29.5077 -29.5076 -21.0345 -21.0344 -21.0342 -21.0341 -21.0155 -21.0154 -21.0154 -21.0152 -20.9362 -20.9362 -20.9358 -20.9358 -20.8889 -20.8887 -20.8886 -20.8884 -20.8391 -20.8391 -20.8391 -20.8391 -20.7935 -20.7935 -20.7935 -20.7935 -3.1876 -3.1876 -2.9534 -2.9534 -2.1482 -2.1462 -2.0431 -2.0412 -2.0334 -2.0329 -1.9048 -1.9029 -1.8999 -1.8978 -1.7707 -1.7705 -1.6528 -1.6508 -1.6413 -1.6389 -1.5239 -1.5233 -1.5196 -1.5190 4.6643 4.6796 4.8852 4.9135 5.0810 5.0870 5.1081 5.1134 5.1889 5.2018 5.7291 5.7349 5.8268 5.8375 5.8679 5.8723 6.0550 6.0580 6.0941 6.1018 6.3072 6.3126 6.3287 6.3448 6.5495 6.5894 6.6194 6.6501 6.8034 6.8069 6.9430 6.9440 6.9699 6.9780 7.3116 7.3253 7.3503 7.3570 7.5772 7.6096 7.6367 7.6599 7.6907 7.7715 7.9216 7.9827 7.9840 8.0241 8.0476 8.0752 8.1237 8.1286 8.3221 8.3796 8.4424 8.4697 8.5055 8.5230 8.5376 8.5503 8.5758 8.5766 8.6064 8.6315 8.6960 8.7014 8.8920 8.9714 9.0383 9.0588 9.5445 9.5461 10.0667 10.1135 10.3599 10.3857 10.4803 10.4917 10.5233 10.5530 10.6587 10.6671 10.8254 10.8386 11.2172 11.2263 11.2420 11.2467 11.2572 11.2667 11.4375 11.4434 11.5746 11.5775 11.9189 11.9293 11.9534 11.9593 12.2300 12.2650 12.3557 12.3895 12.5703 12.6209 13.4130 13.4163 13.7930 13.8025 13.8702 13.9073 13.9929 14.0107 14.0804 14.0936 14.3184 14.3392 14.3797 14.4110 14.4166 14.4209 14.4570 14.4887 14.5487 14.5501 14.7034 14.7220 14.7693 14.7889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6117 0.5600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.1533 ( 29215 PWs) bands (ev): -66.9814 -66.9814 -66.9812 -66.9812 -56.6879 -56.6879 -56.6879 -56.6879 -56.6818 -56.6818 -56.6818 -56.6818 -56.5898 -56.5898 -56.5898 -56.5898 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6732 -35.6732 -35.3915 -35.3915 -35.3914 -35.3914 -29.6113 -29.6112 -29.6112 -29.6112 -29.5904 -29.5903 -29.5903 -29.5903 -29.5077 -29.5077 -29.5077 -29.5077 -21.0345 -21.0344 -21.0342 -21.0342 -21.0155 -21.0155 -21.0153 -21.0153 -20.9361 -20.9361 -20.9359 -20.9359 -20.8888 -20.8887 -20.8886 -20.8885 -20.8391 -20.8391 -20.8391 -20.8391 -20.7935 -20.7935 -20.7935 -20.7935 -3.1404 -3.1404 -3.0267 -3.0266 -2.0665 -2.0531 -2.0359 -2.0297 -2.0153 -1.9996 -1.9323 -1.9273 -1.9202 -1.9158 -1.8509 -1.8497 -1.6148 -1.6138 -1.6009 -1.5999 -1.5525 -1.5521 -1.5418 -1.5416 4.8012 4.8159 4.9076 4.9248 5.0911 5.0989 5.1163 5.1309 5.1941 5.2016 5.4506 5.4587 5.7788 5.7859 5.8480 5.8571 5.9982 6.0049 6.0618 6.0694 6.2831 6.2998 6.3450 6.3571 6.5772 6.6035 6.6731 6.6937 6.8201 6.8251 6.8847 6.8898 7.2898 7.3169 7.3827 7.4025 7.4807 7.5118 7.5323 7.5477 7.5538 7.5781 7.7484 7.7949 7.8660 7.8863 7.9026 7.9845 8.0302 8.0496 8.0741 8.0813 8.3319 8.3455 8.4562 8.4745 8.5462 8.5528 8.5760 8.5876 8.6137 8.6419 8.6601 8.7402 8.7628 8.7870 8.8422 8.8644 8.9862 8.9912 9.2445 9.2619 10.1795 10.2532 10.2889 10.3629 10.4273 10.4312 10.5396 10.5801 10.6622 10.7435 10.7992 10.8509 11.1887 11.1990 11.2265 11.2444 11.3141 11.3563 11.3802 11.4136 11.6540 11.6820 11.8372 11.8517 12.0259 12.0542 12.1792 12.2148 12.3748 12.4100 12.4804 12.4978 13.5655 13.5684 13.8013 13.8152 13.9588 14.0124 14.0291 14.0336 14.0636 14.1312 14.2097 14.2241 14.2734 14.2817 14.3168 14.3428 14.5043 14.5075 14.5560 14.5630 14.7462 14.7585 14.8087 14.8256 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 29202 PWs) bands (ev): -66.9816 -66.9816 -66.9806 -66.9806 -56.6859 -56.6859 -56.6859 -56.6859 -56.6836 -56.6836 -56.6836 -56.6836 -56.5900 -56.5900 -56.5899 -56.5899 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3914 -35.3914 -35.3914 -35.3914 -29.6041 -29.6041 -29.6040 -29.6040 -29.5943 -29.5942 -29.5942 -29.5941 -29.5111 -29.5111 -29.5110 -29.5110 -21.0326 -21.0326 -21.0325 -21.0325 -20.9894 -20.9893 -20.9891 -20.9890 -20.9610 -20.9609 -20.9608 -20.9608 -20.8749 -20.8748 -20.8748 -20.8746 -20.8334 -20.8333 -20.8332 -20.8331 -20.8170 -20.8170 -20.8168 -20.8168 -2.6301 -2.6289 -2.5967 -2.5954 -2.4254 -2.4247 -2.4159 -2.4153 -2.1260 -2.1259 -2.0082 -2.0082 -1.9068 -1.9052 -1.8667 -1.8654 -1.6897 -1.6891 -1.6453 -1.6430 -1.6379 -1.6359 -1.5529 -1.5528 4.8033 4.8054 4.9183 4.9193 5.0180 5.0243 5.2720 5.2739 5.6149 5.6162 5.7122 5.7162 5.9046 5.9072 5.9885 5.9924 6.0905 6.0938 6.1091 6.1133 6.2536 6.2620 6.3541 6.3749 6.4523 6.4614 6.5318 6.5429 6.5754 6.5767 6.6095 6.6278 7.0233 7.0282 7.0552 7.0611 7.6349 7.6375 7.6729 7.6810 7.7297 7.7335 7.7438 7.7506 7.8611 7.8693 7.9110 7.9267 8.0542 8.0695 8.0939 8.1473 8.3397 8.3426 8.4438 8.4515 8.5663 8.5798 8.6757 8.7149 8.7406 8.7644 8.8291 8.8567 9.0716 9.0772 9.1577 9.2089 9.3452 9.3610 9.4163 9.4239 9.9493 9.9619 9.9990 10.0226 10.2215 10.2252 10.3851 10.3887 10.4098 10.4177 10.4739 10.4940 11.1468 11.1529 11.2014 11.2074 11.2756 11.2810 11.3645 11.3666 11.6043 11.6079 11.6141 11.6193 12.1292 12.1356 12.2602 12.2624 12.2969 12.3097 12.5185 12.5283 13.5940 13.6028 13.6300 13.6500 13.9128 13.9332 14.0075 14.0093 14.2103 14.2161 14.2689 14.2798 14.3589 14.3688 14.3828 14.3847 14.4246 14.4323 14.4820 14.5016 14.6313 14.6795 14.6864 14.6945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1502 0.1197 0.0794 0.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1533 ( 29187 PWs) bands (ev): -66.9810 -66.9810 -66.9807 -66.9807 -56.6859 -56.6859 -56.6859 -56.6859 -56.6836 -56.6836 -56.6836 -56.6836 -56.5900 -56.5900 -56.5899 -56.5899 -36.8109 -36.8109 -36.8109 -36.8109 -35.6731 -35.6731 -35.6731 -35.6731 -35.3914 -35.3914 -35.3914 -35.3914 -29.6041 -29.6041 -29.6040 -29.6040 -29.5942 -29.5942 -29.5942 -29.5942 -29.5111 -29.5111 -29.5110 -29.5110 -21.0326 -21.0326 -21.0325 -21.0325 -20.9893 -20.9893 -20.9892 -20.9891 -20.9609 -20.9609 -20.9608 -20.9608 -20.8749 -20.8749 -20.8747 -20.8746 -20.8333 -20.8333 -20.8332 -20.8332 -20.8170 -20.8170 -20.8168 -20.8168 -2.5976 -2.5874 -2.5745 -2.5600 -2.4864 -2.4774 -2.4711 -2.4664 -2.1002 -2.1001 -2.0441 -2.0440 -1.8281 -1.8278 -1.8037 -1.8031 -1.6950 -1.6935 -1.6903 -1.6892 -1.6459 -1.6457 -1.5814 -1.5814 4.8335 4.8356 4.8868 4.8884 5.1514 5.1620 5.3271 5.3507 5.4887 5.5046 5.6279 5.6319 5.8664 5.8714 5.9569 5.9683 6.0415 6.0475 6.1052 6.1099 6.1674 6.1786 6.2144 6.2166 6.4468 6.4569 6.5124 6.5204 6.7917 6.8075 6.8514 6.8673 6.9920 6.9995 7.0413 7.0527 7.6142 7.6183 7.6423 7.6471 7.6906 7.6986 7.7372 7.7482 7.8744 7.8801 7.9385 7.9503 8.1239 8.1679 8.2038 8.2133 8.2989 8.3093 8.3891 8.4103 8.6609 8.6769 8.7167 8.7449 8.7563 8.7930 8.8801 8.9138 9.0116 9.0519 9.1226 9.1462 9.1651 9.1989 9.3376 9.3419 9.9023 9.9380 9.9800 9.9863 10.2358 10.2676 10.3112 10.3725 10.4367 10.4718 10.5276 10.5622 11.1810 11.1862 11.2180 11.2203 11.2752 11.2859 11.3228 11.3297 11.6171 11.6271 11.6366 11.6406 12.1369 12.1516 12.1985 12.2086 12.3358 12.3623 12.4307 12.4595 13.6683 13.7003 13.7360 13.7621 13.8977 13.9321 13.9410 13.9883 14.1473 14.1851 14.2296 14.2541 14.2948 14.3182 14.3235 14.3356 14.3678 14.4168 14.4330 14.5143 14.5955 14.6126 14.6399 14.6550 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0645 0.0321 0.0162 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1533 ( 29237 PWs) bands (ev): -66.9821 -66.9821 -66.9811 -66.9811 -56.6898 -56.6898 -56.6898 -56.6898 -56.6802 -56.6802 -56.6802 -56.6802 -56.5896 -56.5896 -56.5895 -56.5895 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3915 -35.3915 -35.3915 -35.3915 -29.6181 -29.6181 -29.6178 -29.6178 -29.5890 -29.5890 -29.5886 -29.5886 -29.5023 -29.5023 -29.5022 -29.5022 -21.0501 -21.0501 -21.0390 -21.0390 -21.0136 -21.0135 -21.0009 -21.0009 -20.9357 -20.9357 -20.9344 -20.9344 -20.9204 -20.9204 -20.9195 -20.9194 -20.8498 -20.8498 -20.8495 -20.8495 -20.7504 -20.7503 -20.7487 -20.7487 -3.4820 -3.4820 -3.3595 -3.3595 -2.1583 -2.1580 -1.9500 -1.9495 -1.8656 -1.8650 -1.7881 -1.7865 -1.7062 -1.7057 -1.6321 -1.6297 -1.5315 -1.5298 -1.4986 -1.4976 -1.4914 -1.4879 -1.4717 -1.4693 4.5218 4.5267 4.9219 4.9430 5.1033 5.1617 5.1898 5.2217 5.3239 5.3357 5.4499 5.4587 5.5984 5.6038 5.6493 5.6538 5.6958 5.7005 5.7133 5.7191 6.3175 6.3426 6.4344 6.4555 6.5625 6.5731 6.6806 6.6862 6.9852 7.0105 7.1383 7.1484 7.2551 7.2709 7.3159 7.3333 7.3972 7.4076 7.4299 7.4532 7.4883 7.5488 7.6401 7.6707 7.6797 7.7193 7.7317 7.7527 7.8675 7.8704 8.1010 8.1338 8.1870 8.2107 8.3968 8.4410 8.4456 8.4762 8.4933 8.5121 8.6173 8.6451 8.7208 8.7296 8.8759 8.8894 8.9065 8.9152 9.1011 9.1176 9.3297 9.3474 10.4970 10.5202 10.6721 10.6743 10.7442 10.7624 10.7977 10.8533 10.8875 10.9866 11.1008 11.1417 11.1529 11.2542 11.2749 11.3531 11.4346 11.4855 11.5165 11.5522 11.6918 11.7527 11.9601 11.9888 12.0086 12.0601 12.2152 12.2694 12.4029 12.4179 12.4879 12.5066 13.7187 13.7236 13.8135 13.8180 13.8638 13.8868 13.9156 13.9395 13.9737 13.9862 14.0362 14.0414 14.0525 14.0619 14.2216 14.2374 14.3139 14.3406 14.4167 14.4247 14.5105 14.5223 14.6474 14.6598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9912 0.8904 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1533 ( 29206 PWs) bands (ev): -66.9815 -66.9815 -66.9807 -66.9807 -56.6873 -56.6873 -56.6873 -56.6873 -56.6824 -56.6824 -56.6823 -56.6823 -56.5899 -56.5899 -56.5898 -56.5898 -36.8109 -36.8109 -36.8109 -36.8109 -35.6732 -35.6732 -35.6731 -35.6731 -35.3915 -35.3915 -35.3914 -35.3914 -29.6101 -29.6101 -29.6092 -29.6092 -29.5911 -29.5910 -29.5900 -29.5900 -29.5092 -29.5092 -29.5090 -29.5090 -21.0555 -21.0555 -21.0462 -21.0462 -20.9952 -20.9952 -20.9872 -20.9872 -20.9382 -20.9382 -20.9345 -20.9344 -20.8860 -20.8860 -20.8795 -20.8794 -20.8398 -20.8398 -20.8361 -20.8361 -20.8109 -20.8109 -20.8055 -20.8055 -2.9848 -2.9847 -2.8726 -2.8725 -2.3546 -2.3531 -2.2402 -2.2379 -1.9674 -1.9662 -1.8716 -1.8701 -1.8148 -1.8115 -1.8065 -1.8037 -1.7179 -1.7178 -1.6236 -1.6233 -1.5646 -1.5644 -1.5341 -1.5341 4.6394 4.6478 4.6808 4.6902 5.0346 5.0424 5.3187 5.3563 5.5092 5.5514 5.6776 5.7009 5.7709 5.7869 5.8834 5.8974 6.0799 6.0832 6.1667 6.1677 6.2783 6.2873 6.3672 6.3830 6.6032 6.6185 6.6313 6.6595 6.7197 6.7310 6.7847 6.7870 7.2154 7.2322 7.3630 7.3787 7.5101 7.5218 7.5362 7.5404 7.5701 7.5786 7.6283 7.6517 7.7522 7.7653 7.8756 7.8886 8.0876 8.1156 8.1375 8.1506 8.2456 8.2739 8.3442 8.3585 8.3795 8.4009 8.4430 8.4639 8.6492 8.6746 8.7925 8.8463 8.9473 8.9735 8.9918 9.0180 9.2227 9.2353 9.3808 9.4010 10.0897 10.1757 10.2196 10.2709 10.3449 10.4033 10.4451 10.4524 10.6602 10.6694 10.7786 10.8232 11.1776 11.1888 11.1934 11.2029 11.3072 11.3267 11.3574 11.3787 11.6811 11.7086 11.8093 11.8128 12.0363 12.0558 12.1503 12.1728 12.4282 12.4492 12.5911 12.5972 13.4482 13.5190 13.5822 13.6217 13.7626 13.7808 13.9015 13.9448 14.0137 14.0297 14.1944 14.2158 14.4026 14.4202 14.4742 14.4797 14.5422 14.5626 14.5714 14.5896 14.6531 14.6923 14.7189 14.7248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5807 ev ! total energy = -1505.93875738 Ry Harris-Foulkes estimate = -1505.93875738 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -571.04116779 Ry hartree contribution = 357.20495236 Ry xc contribution = -352.27935531 Ry ewald contribution = -939.82253572 Ry smearing contrib. (-TS) = -0.00065092 Ry convergence has been achieved in 16 iterations Writing output data file Ta3MnS6.save init_run : 13.14s CPU 9.17s WALL ( 1 calls) electrons : 599.25s CPU 478.87s WALL ( 1 calls) Called by init_run: wfcinit : 11.36s CPU 8.05s WALL ( 1 calls) potinit : 0.26s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 473.36s CPU 412.14s WALL ( 16 calls) sum_band : 111.56s CPU 58.20s WALL ( 16 calls) v_of_rho : 0.61s CPU 0.32s WALL ( 17 calls) v_h : 0.05s CPU 0.03s WALL ( 17 calls) v_xc : 0.56s CPU 0.29s WALL ( 17 calls) newd : 13.37s CPU 7.73s WALL ( 17 calls) mix_rho : 0.59s CPU 0.31s WALL ( 16 calls) Called by c_bands: init_us_2 : 2.23s CPU 1.16s WALL ( 396 calls) cegterg : 440.35s CPU 395.09s WALL ( 192 calls) Called by sum_band: sum_band:bec : 14.89s CPU 7.55s WALL ( 192 calls) addusdens : 3.38s CPU 2.35s WALL ( 16 calls) Called by *egterg: h_psi : 244.03s CPU 198.99s WALL ( 1180 calls) s_psi : 31.92s CPU 32.00s WALL ( 1180 calls) g_psi : 0.37s CPU 0.36s WALL ( 976 calls) cdiaghg : 116.32s CPU 116.55s WALL ( 1168 calls) cegterg:over : 19.23s CPU 19.28s WALL ( 976 calls) cegterg:upda : 15.49s CPU 15.62s WALL ( 976 calls) cegterg:last : 5.96s CPU 5.99s WALL ( 192 calls) cdiaghg:chol : 4.68s CPU 4.74s WALL ( 1168 calls) cdiaghg:inve : 3.98s CPU 3.95s WALL ( 1168 calls) cdiaghg:para : 8.69s CPU 8.66s WALL ( 2336 calls) Called by h_psi: h_psi:vloc : 187.20s CPU 142.53s WALL ( 1180 calls) h_psi:vnl : 55.68s CPU 55.53s WALL ( 1180 calls) add_vuspsi : 28.40s CPU 28.43s WALL ( 1180 calls) General routines calbec : 55.89s CPU 41.64s WALL ( 1372 calls) fft : 1.60s CPU 0.86s WALL ( 319 calls) fftw : 238.40s CPU 167.33s WALL ( 500316 calls) Parallel routines fft_scatter : 186.22s CPU 137.53s WALL ( 500635 calls) PWSCF : 10m29.00s CPU 8m37.11s WALL This run was terminated on: 17:21:24 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=