Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:11 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 92 25 3769 3769 533 Max 94 94 26 3773 3773 536 Sum 3343 3343 913 135739 135739 19219 bravais-lattice index = 14 lattice parameter (alat) = 10.8489 a.u. unit-cell volume = 961.3683 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.848917 celldm(2)= 1.000000 celldm(3)= 0.869361 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 0.869361 ) 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 1.150270 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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. # 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) In 13.00 114.81800 In( 1.00) Mo 14.00 95.94000 Mo( 1.00) Li 3.00 6.94100 Li( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v 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 3s_v -3s_v 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2300541), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4601082), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2300541), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4601082), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2300541), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4601082), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2300541), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4601082), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2300541), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4601082), wk = 0.0960000 k( 16) = ( 0.0000000 -0.2309401 0.2300541), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2309401 0.4601082), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4618802 0.2300541), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4618802 0.4601082), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 135739 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 938, 128) NL pseudopotentials 1.87 Mb ( 469, 262) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3773) G-vector shells 0.01 Mb ( 1587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.33 Mb ( 938, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.02 Mb ( 262, 2, 128) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 105.98976, renormalised to 106.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs total energy = -831.41279479 Ry Harris-Foulkes estimate = -834.27421342 Ry estimated scf accuracy < 3.75142432 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 4.0 total cpu time spent up to now is 43.3 secs total energy = -830.13996470 Ry Harris-Foulkes estimate = -835.87066445 Ry estimated scf accuracy < 16.03692590 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.4 secs total energy = -833.26985690 Ry Harris-Foulkes estimate = -833.67364766 Ry estimated scf accuracy < 1.14644055 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.7 total cpu time spent up to now is 74.2 secs total energy = -833.38016148 Ry Harris-Foulkes estimate = -833.41045495 Ry estimated scf accuracy < 0.11117895 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 5.3 total cpu time spent up to now is 94.2 secs total energy = -833.40231416 Ry Harris-Foulkes estimate = -833.41099624 Ry estimated scf accuracy < 0.02063808 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 3.7 total cpu time spent up to now is 108.2 secs total energy = -833.40559186 Ry Harris-Foulkes estimate = -833.40783470 Ry estimated scf accuracy < 0.00510888 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 3.6 total cpu time spent up to now is 124.6 secs total energy = -833.40708477 Ry Harris-Foulkes estimate = -833.40734580 Ry estimated scf accuracy < 0.00070744 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-07, avg # of iterations = 2.9 total cpu time spent up to now is 137.7 secs total energy = -833.40711763 Ry Harris-Foulkes estimate = -833.40720341 Ry estimated scf accuracy < 0.00022308 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.7 total cpu time spent up to now is 153.3 secs total energy = -833.40717770 Ry Harris-Foulkes estimate = -833.40718481 Ry estimated scf accuracy < 0.00001863 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.9 total cpu time spent up to now is 168.4 secs total energy = -833.40717914 Ry Harris-Foulkes estimate = -833.40718157 Ry estimated scf accuracy < 0.00000650 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 182.5 secs total energy = -833.40718038 Ry Harris-Foulkes estimate = -833.40718058 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-10, avg # of iterations = 3.9 total cpu time spent up to now is 200.0 secs total energy = -833.40718060 Ry Harris-Foulkes estimate = -833.40718060 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 3.3 total cpu time spent up to now is 217.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16957 PWs) bands (ev): -50.1644 -50.1644 -49.9184 -49.9184 -49.9184 -49.9184 -32.1436 -32.1436 -26.2531 -26.2531 -26.2397 -26.2397 -25.8328 -25.8328 -24.2024 -24.2024 -23.8778 -23.8778 -23.6163 -23.6163 -23.3740 -23.3740 -23.1314 -23.1314 -22.8620 -22.8620 -8.3243 -8.3243 -7.9148 -7.9148 -7.6878 -7.6878 -7.6763 -7.6763 -6.5321 -6.5321 -6.5279 -6.5279 -6.4541 -6.4541 -5.3029 -5.3029 -2.8427 -2.8427 -2.7928 -2.7928 -2.0377 -2.0377 -1.9846 -1.9846 -1.9721 -1.9721 3.3368 3.3368 4.2394 4.2394 4.5975 4.5975 4.6032 4.6032 5.3758 5.3758 5.4231 5.4231 5.4389 5.4389 5.4814 5.4814 5.9129 5.9129 5.9258 5.9258 6.3626 6.3626 7.0914 7.0914 7.0974 7.0974 7.2775 7.2775 7.2844 7.2844 7.9467 7.9467 7.9554 7.9554 8.4200 8.4200 8.4903 8.4903 8.6600 8.6600 8.6604 8.6604 9.1149 9.1149 9.5693 9.5693 9.6035 9.6035 10.4940 10.4940 11.5628 11.5628 11.5842 11.5842 13.3414 13.3414 13.3559 13.3559 13.7771 13.7771 14.4875 14.4875 14.8451 14.8451 14.9094 14.9094 14.9777 14.9777 16.8377 16.8377 16.8409 16.8409 16.9178 16.9178 18.0307 18.0313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 17005 PWs) bands (ev): -50.1644 -50.1644 -49.9185 -49.9185 -49.9184 -49.9184 -32.1436 -32.1436 -26.2532 -26.2532 -26.2397 -26.2397 -25.8329 -25.8329 -24.2025 -24.2025 -23.8778 -23.8778 -23.6165 -23.6164 -23.3742 -23.3742 -23.1315 -23.1315 -22.8620 -22.8620 -8.2785 -8.2785 -7.9171 -7.9171 -7.6642 -7.6639 -7.6521 -7.6521 -6.5883 -6.5883 -6.5739 -6.5725 -6.5073 -6.5073 -5.3087 -5.3087 -2.8332 -2.8241 -2.7662 -2.7662 -2.0347 -2.0347 -1.9458 -1.9373 -1.9373 -1.9361 3.4721 3.4721 4.3171 4.3171 4.5012 4.5012 4.5092 4.5149 5.3024 5.3161 5.3248 5.3248 5.3347 5.3347 5.4090 5.4090 5.8774 5.8897 5.8897 5.8955 6.2267 6.2267 6.9802 6.9853 6.9853 6.9898 7.5521 7.5521 7.5528 7.5578 8.0587 8.0780 8.0861 8.0861 8.4849 8.4849 8.5402 8.5402 8.7947 8.7947 8.7975 8.7991 8.7991 8.8082 9.5418 9.5418 9.5766 9.5801 10.6707 10.6707 11.4686 11.4704 11.4865 11.4865 13.3396 13.3427 13.3558 13.3558 13.7976 13.7976 14.5807 14.5807 14.8464 14.8464 14.9083 14.9083 14.9738 14.9782 16.8373 16.8376 16.8398 16.8398 17.0873 17.0873 17.8107 17.8109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 17016 PWs) bands (ev): -50.1644 -50.1644 -49.9185 -49.9185 -49.9184 -49.9184 -32.1436 -32.1436 -26.2533 -26.2533 -26.2397 -26.2397 -25.8331 -25.8331 -24.2026 -24.2026 -23.8780 -23.8780 -23.6167 -23.6167 -23.3744 -23.3744 -23.1318 -23.1318 -22.8620 -22.8620 -8.1965 -8.1965 -7.9209 -7.9209 -7.6219 -7.6216 -7.6089 -7.6089 -6.6890 -6.6890 -6.6499 -6.6490 -6.5952 -6.5952 -5.3168 -5.3168 -2.8113 -2.8059 -2.7269 -2.7269 -2.0310 -2.0310 -1.8754 -1.8754 -1.8696 -1.8638 3.6543 3.6543 4.2882 4.2882 4.3040 4.3079 4.6503 4.6503 5.1615 5.1615 5.2393 5.2440 5.2520 5.2520 5.3822 5.3822 5.8576 5.8649 5.8699 5.8699 5.9229 5.9229 6.8053 6.8084 6.8118 6.8118 7.7411 7.7411 7.7414 7.7417 8.1928 8.1928 8.4284 8.4471 8.4780 8.4780 8.5507 8.5507 8.9200 8.9200 9.0154 9.0154 9.0187 9.0318 9.4967 9.4967 9.5395 9.5410 10.8036 10.8036 11.2772 11.2783 11.2835 11.2835 13.3406 13.3426 13.3562 13.3562 13.7885 13.7885 14.7307 14.7307 14.8486 14.8486 14.9077 14.9077 14.9721 14.9750 16.8385 16.8385 16.8388 16.8390 17.4200 17.4201 17.5031 17.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16982 PWs) bands (ev): -50.1607 -50.1607 -49.9223 -49.9223 -49.9185 -49.9185 -32.1436 -32.1436 -26.2431 -26.2421 -26.2264 -26.2237 -25.8404 -25.8375 -24.1861 -24.1845 -23.8724 -23.8655 -23.6185 -23.6183 -23.3905 -23.3894 -23.1491 -23.1417 -22.8923 -22.8919 -8.2037 -8.1883 -7.8870 -7.8826 -7.6699 -7.6606 -7.5964 -7.5947 -6.6635 -6.6533 -6.6063 -6.6059 -6.5337 -6.5273 -5.3373 -5.3371 -2.8332 -2.8323 -2.7845 -2.7705 -2.0370 -2.0312 -1.9651 -1.9647 -1.9572 -1.9390 3.6019 3.6082 4.3777 4.3785 4.7122 4.7157 4.7631 4.7666 4.8963 4.8982 5.1439 5.1476 5.5390 5.5517 5.6154 5.6305 5.8460 5.8553 5.9238 5.9255 6.5329 6.5443 6.8111 6.8208 6.9899 6.9959 7.3248 7.3447 7.5017 7.5143 7.6745 7.6919 7.8163 7.8249 8.4617 8.4648 8.5028 8.5084 8.7405 8.7406 8.7905 8.7909 9.1708 9.1730 9.2947 9.3005 9.4662 9.4688 10.6818 10.6893 11.5985 11.5991 11.6722 11.6842 13.3202 13.3227 13.3464 13.3540 13.8181 13.8319 14.4590 14.4877 14.6868 14.7136 14.8816 14.8894 14.9352 14.9475 16.2545 16.2652 16.7280 16.7294 17.0832 17.0905 17.4821 17.5008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 16974 PWs) bands (ev): -50.1608 -50.1608 -49.9223 -49.9223 -49.9185 -49.9185 -32.1436 -32.1436 -26.2431 -26.2421 -26.2264 -26.2237 -25.8404 -25.8376 -24.1862 -24.1845 -23.8724 -23.8656 -23.6186 -23.6185 -23.3907 -23.3896 -23.1493 -23.1419 -22.8923 -22.8919 -8.1662 -8.1498 -7.8892 -7.8829 -7.6480 -7.6403 -7.6002 -7.5980 -6.6875 -6.6674 -6.6346 -6.6250 -6.5759 -6.5687 -5.3432 -5.3432 -2.8300 -2.8269 -2.7640 -2.7589 -2.0351 -2.0327 -1.9594 -1.9575 -1.9129 -1.9041 3.7147 3.7204 4.2945 4.3072 4.5682 4.5706 4.6415 4.6490 4.9386 4.9434 5.2258 5.2336 5.5203 5.5278 5.5715 5.5802 5.7998 5.8302 6.0078 6.0170 6.3176 6.3426 6.8314 6.8422 6.9731 6.9806 7.4827 7.4995 7.5145 7.5310 7.8539 7.8651 7.8986 7.9025 8.4871 8.5008 8.5326 8.5408 8.8420 8.8431 8.8821 8.8841 9.0228 9.0349 9.2318 9.2455 9.4148 9.4186 10.8072 10.8151 11.4359 11.4472 11.6554 11.6672 13.3210 13.3278 13.3460 13.3529 13.8457 13.8627 14.3908 14.3995 14.6653 14.6754 14.9032 14.9307 14.9588 14.9917 16.2259 16.2381 16.7662 16.7698 17.0870 17.0919 17.6169 17.6448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 16979 PWs) bands (ev): -50.1608 -50.1608 -49.9223 -49.9222 -49.9185 -49.9185 -32.1436 -32.1436 -26.2431 -26.2422 -26.2264 -26.2238 -25.8406 -25.8378 -24.1863 -24.1846 -23.8725 -23.8657 -23.6188 -23.6187 -23.3910 -23.3899 -23.1495 -23.1421 -22.8924 -22.8920 -8.1067 -8.0870 -7.8897 -7.8783 -7.6442 -7.6371 -7.5628 -7.5621 -6.7508 -6.7377 -6.6749 -6.6727 -6.6192 -6.6107 -5.3517 -5.3514 -2.8185 -2.8156 -2.7419 -2.7366 -2.0334 -2.0313 -1.9068 -1.9062 -1.8884 -1.8830 3.8113 3.8116 4.1064 4.1267 4.5190 4.5241 4.6553 4.6631 5.1148 5.1175 5.1494 5.1515 5.4837 5.4910 5.5073 5.5242 5.8009 5.8228 5.9401 5.9457 6.0466 6.0762 6.8266 6.8384 6.9760 6.9823 7.5097 7.5298 7.7314 7.7706 7.9473 7.9873 8.1218 8.1385 8.4096 8.4222 8.6094 8.6280 8.8518 8.8651 9.0137 9.0189 9.0981 9.0993 9.2835 9.2836 9.3561 9.3615 10.9004 10.9063 11.2671 11.2877 11.5015 11.5097 13.3215 13.3297 13.3473 13.3541 13.7918 13.8379 14.1874 14.2404 14.6837 14.6849 14.9145 14.9211 15.1327 15.1339 16.2367 16.2453 16.7747 16.7799 17.3307 17.3398 17.6572 17.6727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17000 PWs) bands (ev): -50.1546 -50.1546 -49.9287 -49.9287 -49.9185 -49.9185 -32.1435 -32.1435 -26.2333 -26.2332 -26.1928 -26.1901 -25.8518 -25.8497 -24.1558 -24.1546 -23.8548 -23.8503 -23.6231 -23.6226 -23.4183 -23.4170 -23.1745 -23.1692 -22.9394 -22.9387 -7.9218 -7.8899 -7.8395 -7.8279 -7.6602 -7.6397 -7.4077 -7.4065 -6.9487 -6.9433 -6.8112 -6.8091 -6.6139 -6.6113 -5.3932 -5.3931 -2.8177 -2.8163 -2.7591 -2.7502 -2.0307 -2.0275 -1.9330 -1.9328 -1.9112 -1.9006 4.1381 4.1414 4.4753 4.4892 4.5864 4.5864 4.7487 4.7535 5.1431 5.1754 5.3617 5.3739 5.3874 5.3967 5.7234 5.7271 5.7576 5.7628 5.9353 5.9441 6.0908 6.0977 6.5376 6.5485 6.8194 6.8212 7.1968 7.2080 7.2788 7.2823 7.6005 7.6015 8.0179 8.0211 8.3300 8.3341 8.4291 8.4305 8.7347 8.7460 9.0358 9.0360 9.0845 9.0855 9.3588 9.3594 9.4348 9.4353 11.0083 11.0129 11.5890 11.5890 11.7970 11.8068 13.2435 13.2476 13.3089 13.3183 13.9312 13.9452 14.1360 14.1390 14.5770 14.5791 14.9026 14.9032 14.9591 14.9595 15.7762 15.7784 16.3909 16.3911 17.0633 17.0663 17.1265 17.1323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 16956 PWs) bands (ev): -50.1546 -50.1546 -49.9287 -49.9287 -49.9185 -49.9185 -32.1435 -32.1435 -26.2333 -26.2332 -26.1928 -26.1901 -25.8519 -25.8499 -24.1558 -24.1547 -23.8549 -23.8503 -23.6231 -23.6228 -23.4185 -23.4172 -23.1746 -23.1694 -22.9394 -22.9387 -7.9191 -7.8933 -7.8231 -7.8189 -7.6774 -7.6554 -7.4327 -7.4316 -6.9353 -6.9305 -6.7793 -6.7774 -6.6096 -6.6063 -5.3992 -5.3989 -2.8240 -2.8209 -2.7582 -2.7549 -2.0323 -2.0301 -1.9422 -1.9406 -1.9112 -1.9052 3.8365 3.8429 4.4884 4.5099 4.6216 4.6267 4.8906 4.9020 5.1700 5.1914 5.3798 5.3901 5.4014 5.4117 5.6656 5.6724 5.8545 5.8645 6.0494 6.0599 6.0854 6.0975 6.6926 6.7023 6.7140 6.7290 7.1894 7.1924 7.2716 7.2779 7.6660 7.6696 8.0208 8.0224 8.3892 8.3940 8.4206 8.4277 8.6614 8.6728 9.0456 9.0498 9.1777 9.1919 9.2731 9.2825 9.3472 9.3499 11.0192 11.0226 11.4261 11.4501 11.8227 11.8373 13.2521 13.2585 13.3203 13.3226 13.9228 13.9286 14.1445 14.1777 14.4759 14.4808 14.6871 14.7092 14.9247 14.9301 15.8640 15.8939 16.5561 16.5585 17.0064 17.0190 17.2081 17.2086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 16956 PWs) bands (ev): -50.1546 -50.1546 -49.9287 -49.9287 -49.9185 -49.9185 -32.1435 -32.1435 -26.2334 -26.2332 -26.1928 -26.1901 -25.8521 -25.8501 -24.1559 -24.1547 -23.8549 -23.8503 -23.6233 -23.6229 -23.4188 -23.4175 -23.1749 -23.1696 -22.9395 -22.9388 -7.9427 -7.9234 -7.8237 -7.8191 -7.6448 -7.6295 -7.4278 -7.4272 -6.9773 -6.9749 -6.7885 -6.7877 -6.5299 -6.5278 -5.4081 -5.4081 -2.8321 -2.8294 -2.7631 -2.7570 -2.0363 -2.0348 -1.9463 -1.9342 -1.9272 -1.9258 3.5410 3.5450 4.5036 4.5202 4.7117 4.7174 4.9824 5.0067 5.1818 5.1830 5.2567 5.2597 5.5474 5.5593 5.6559 5.6586 5.9032 5.9201 6.0878 6.1017 6.1202 6.1222 6.8205 6.8358 6.8404 6.8492 7.1603 7.1726 7.3453 7.3474 7.7484 7.7502 8.0094 8.0154 8.4454 8.4547 8.4632 8.4729 8.5983 8.6012 8.9001 8.9079 9.0990 9.1002 9.3011 9.3066 9.3627 9.3630 11.0295 11.0352 11.2445 11.2722 11.7759 11.7854 13.2593 13.2681 13.3028 13.3033 13.7111 13.7226 14.1253 14.1295 14.4466 14.4468 14.7505 14.7673 14.9256 14.9265 15.7388 15.7502 16.6565 16.6607 17.1865 17.2007 17.4827 17.4830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16961 PWs) bands (ev): -50.1558 -50.1558 -49.9274 -49.9274 -49.9185 -49.9185 -32.1435 -32.1435 -26.2350 -26.2297 -26.2030 -26.1987 -25.8541 -25.8425 -24.1709 -24.1514 -23.8686 -23.8442 -23.6336 -23.6098 -23.4225 -23.4007 -23.1761 -23.1526 -22.9469 -22.9185 -7.9908 -7.9616 -7.8480 -7.8374 -7.6391 -7.6171 -7.4873 -7.4789 -6.8782 -6.8588 -6.7510 -6.7482 -6.6144 -6.6096 -5.3830 -5.3819 -2.8230 -2.8163 -2.7657 -2.7527 -2.0326 -2.0273 -1.9410 -1.9346 -1.9224 -1.9087 4.0342 4.0420 4.5204 4.5418 4.6210 4.6229 4.7468 4.7544 4.9509 4.9753 5.1583 5.1787 5.5577 5.5658 5.6823 5.6935 5.7463 5.7558 5.9080 5.9256 6.4167 6.4238 6.5872 6.6083 6.7717 6.7808 6.9842 7.0154 7.4466 7.5195 7.8134 7.8388 7.9802 7.9969 8.1656 8.1838 8.5449 8.5510 8.8790 8.8833 8.9413 8.9466 8.9753 8.9828 9.2360 9.2497 9.4325 9.4366 10.9615 10.9710 11.6414 11.6545 11.7353 11.7468 13.1211 13.1296 13.4770 13.5025 13.8819 13.9045 14.2081 14.2401 14.6182 14.6975 14.7363 14.7385 15.0701 15.0932 15.9270 15.9426 16.4925 16.5035 16.8657 16.9096 17.1570 17.1806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 16980 PWs) bands (ev): -50.1558 -50.1558 -49.9275 -49.9274 -49.9185 -49.9185 -32.1435 -32.1435 -26.2350 -26.2298 -26.2030 -26.1987 -25.8542 -25.8426 -24.1710 -24.1515 -23.8686 -23.8442 -23.6337 -23.6099 -23.4227 -23.4009 -23.1763 -23.1527 -22.9470 -22.9185 -7.9858 -7.9547 -7.8452 -7.8291 -7.6465 -7.6276 -7.4788 -7.4726 -6.9062 -6.8870 -6.7579 -6.7503 -6.5801 -6.5762 -5.3887 -5.3877 -2.8270 -2.8220 -2.7604 -2.7540 -2.0337 -2.0304 -1.9576 -1.9432 -1.9038 -1.9009 3.8708 3.8790 4.3736 4.3890 4.7478 4.7561 4.8253 4.8469 4.9805 4.9959 5.1460 5.1521 5.5746 5.6046 5.6565 5.6602 5.7697 5.7932 6.0024 6.0058 6.4000 6.4126 6.5846 6.5977 6.8000 6.8195 7.1401 7.1545 7.4749 7.5109 7.7697 7.8042 7.9680 7.9932 8.2264 8.2366 8.5842 8.5936 8.8119 8.8238 8.9049 8.9094 9.1126 9.1213 9.2234 9.2285 9.2903 9.3024 11.0066 11.0173 11.5140 11.5317 11.7235 11.7406 13.1254 13.1330 13.4725 13.5013 13.8823 13.9243 14.0805 14.1125 14.6512 14.6695 14.7042 14.7462 14.9793 15.0103 15.9157 15.9297 16.5730 16.5907 16.9193 16.9500 17.3901 17.4097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 16966 PWs) bands (ev): -50.1558 -50.1558 -49.9274 -49.9274 -49.9185 -49.9185 -32.1435 -32.1435 -26.2351 -26.2298 -26.2030 -26.1987 -25.8543 -25.8428 -24.1710 -24.1516 -23.8686 -23.8443 -23.6338 -23.6101 -23.4230 -23.4012 -23.1765 -23.1529 -22.9471 -22.9185 -7.9767 -7.9467 -7.8271 -7.8085 -7.6763 -7.6596 -7.4595 -7.4571 -6.9519 -6.9358 -6.7191 -6.7137 -6.5689 -6.5629 -5.3977 -5.3968 -2.8302 -2.8279 -2.7589 -2.7523 -2.0360 -2.0342 -1.9471 -1.9421 -1.9103 -1.9062 3.6253 3.6381 4.3854 4.3998 4.7435 4.7597 4.8644 4.8906 4.9768 4.9854 5.3032 5.3256 5.5173 5.5300 5.6810 5.6856 5.7782 5.8089 6.0450 6.0513 6.2487 6.2707 6.7346 6.7406 6.9819 6.9883 7.2506 7.2838 7.5955 7.6153 7.6881 7.7260 7.9888 8.0112 8.2964 8.3019 8.5631 8.5690 8.7540 8.7583 8.9171 8.9213 8.9885 8.9969 9.2470 9.2522 9.3289 9.3401 11.0577 11.0692 11.3130 11.3410 11.6539 11.6749 13.1301 13.1359 13.4857 13.5154 13.6941 13.7426 14.0933 14.1223 14.5956 14.6139 14.7070 14.7518 14.9676 14.9845 15.8363 15.8420 16.6251 16.6496 17.0788 17.0920 17.5610 17.5681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16932 PWs) bands (ev): -50.1527 -50.1527 -49.9307 -49.9307 -49.9185 -49.9185 -32.1435 -32.1434 -26.2288 -26.2229 -26.1893 -26.1807 -25.8648 -25.8452 -24.1620 -24.1278 -23.8703 -23.8257 -23.6459 -23.6026 -23.4439 -23.4055 -23.1952 -23.1563 -22.9847 -22.9348 -7.8303 -7.8268 -7.7289 -7.7182 -7.6367 -7.6162 -7.4380 -7.4280 -7.0591 -7.0338 -6.8447 -6.8272 -6.6845 -6.6748 -5.4115 -5.4099 -2.8164 -2.8066 -2.7507 -2.7466 -2.0286 -2.0267 -1.9233 -1.9141 -1.8990 -1.8938 4.2548 4.2676 4.5368 4.5550 4.6374 4.6452 4.9113 4.9143 5.0150 5.0569 5.4285 5.4380 5.5138 5.5478 5.5959 5.6027 5.6930 5.7208 5.7989 5.8185 6.0352 6.0487 6.4932 6.5247 6.8425 6.8507 6.8944 6.9130 7.2624 7.3375 7.7205 7.7354 7.9788 8.0010 8.1727 8.1884 8.6531 8.6577 8.6862 8.6900 9.0354 9.0434 9.0892 9.1001 9.2515 9.2632 9.4387 9.4455 11.1603 11.1710 11.6313 11.6476 11.7637 11.7734 12.9807 12.9923 13.5819 13.6072 13.9355 13.9581 14.0612 14.0767 14.5200 14.5726 14.7236 14.7512 15.1222 15.1402 15.8303 15.8541 16.3603 16.3995 16.5644 16.6145 17.1491 17.2196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 16945 PWs) bands (ev): -50.1526 -50.1526 -49.9307 -49.9307 -49.9185 -49.9185 -32.1435 -32.1435 -26.2288 -26.2230 -26.1893 -26.1807 -25.8649 -25.8454 -24.1620 -24.1278 -23.8703 -23.8258 -23.6460 -23.6028 -23.4441 -23.4056 -23.1953 -23.1565 -22.9848 -22.9348 -7.8563 -7.8501 -7.7362 -7.7301 -7.6268 -7.6122 -7.4579 -7.4487 -7.0514 -7.0275 -6.8124 -6.7963 -6.6394 -6.6308 -5.4172 -5.4156 -2.8244 -2.8157 -2.7591 -2.7521 -2.0312 -2.0298 -1.9340 -1.9287 -1.9159 -1.9094 3.8168 3.8300 4.5840 4.6060 4.7736 4.7907 4.9976 5.0102 5.1426 5.1719 5.3901 5.4217 5.5111 5.5238 5.6963 5.7256 5.7492 5.7634 5.8742 5.8926 6.0624 6.0768 6.5729 6.6007 6.8307 6.8581 6.9706 7.0040 7.2325 7.2963 7.7187 7.7386 7.9928 8.0117 8.1498 8.1618 8.5643 8.5707 8.6979 8.7021 8.9299 8.9365 9.1601 9.1728 9.2809 9.2881 9.3492 9.3643 11.1504 11.1587 11.5204 11.5474 11.7557 11.7840 12.9891 13.0006 13.5923 13.6193 13.9089 13.9403 14.0184 14.0457 14.4675 14.5180 14.6792 14.7177 14.9410 14.9555 15.8031 15.8266 16.4193 16.4406 16.7259 16.7625 17.3167 17.3619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 16973 PWs) bands (ev): -50.1527 -50.1526 -49.9308 -49.9308 -49.9185 -49.9185 -32.1435 -32.1435 -26.2288 -26.2230 -26.1893 -26.1807 -25.8650 -25.8456 -24.1621 -24.1279 -23.8703 -23.8258 -23.6461 -23.6030 -23.4445 -23.4059 -23.1956 -23.1567 -22.9850 -22.9348 -7.8918 -7.8835 -7.7582 -7.7490 -7.6064 -7.5978 -7.4922 -7.4827 -7.0358 -7.0128 -6.7672 -6.7523 -6.5683 -6.5608 -5.4266 -5.4253 -2.8376 -2.8328 -2.7712 -2.7625 -2.0371 -2.0364 -1.9605 -1.9509 -1.9338 -1.9312 3.4696 3.4850 4.6389 4.6476 4.7398 4.7507 5.1012 5.1093 5.2055 5.2366 5.3199 5.3454 5.6262 5.6334 5.7555 5.7647 5.9273 5.9377 5.9993 6.0085 6.1473 6.1585 6.5782 6.6068 6.9659 6.9721 7.0736 7.1209 7.2838 7.3100 7.7512 7.7819 7.9606 7.9793 8.1067 8.1178 8.4446 8.4577 8.7279 8.7315 8.8715 8.8824 8.9789 8.9892 9.2936 9.3001 9.3739 9.3873 11.1460 11.1546 11.2438 11.2706 11.7915 11.8230 13.0020 13.0133 13.6017 13.6198 13.7605 13.8011 14.0845 14.0925 14.4006 14.4469 14.6107 14.6621 14.8472 14.8545 15.6223 15.6340 16.5077 16.5311 16.9260 16.9363 17.4800 17.4872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 16974 PWs) bands (ev): -50.1608 -50.1608 -49.9223 -49.9223 -49.9185 -49.9185 -32.1436 -32.1436 -26.2431 -26.2421 -26.2264 -26.2237 -25.8405 -25.8376 -24.1862 -24.1845 -23.8724 -23.8656 -23.6187 -23.6184 -23.3907 -23.3896 -23.1493 -23.1419 -22.8923 -22.8919 -8.1729 -8.1557 -7.8902 -7.8819 -7.6686 -7.6604 -7.5557 -7.5547 -6.7346 -6.7293 -6.6691 -6.6678 -6.4973 -6.4954 -5.3429 -5.3428 -2.8296 -2.8280 -2.7646 -2.7580 -2.0359 -2.0324 -1.9658 -1.9520 -1.9108 -1.9051 3.6794 3.6844 4.3392 4.3404 4.6761 4.6782 4.6887 4.6955 4.9468 4.9505 4.9972 5.0003 5.5270 5.5374 5.5794 5.5895 5.8706 5.8767 5.8941 5.9004 6.4826 6.4862 6.7512 6.7610 7.0928 7.1004 7.3425 7.3605 7.6386 7.6638 7.7452 7.7513 7.8705 7.8948 8.5514 8.5620 8.6016 8.6042 8.7353 8.7436 8.9374 8.9450 8.9980 9.0007 9.1797 9.1992 9.4658 9.4691 10.7962 10.8090 11.5311 11.5340 11.5814 11.5831 13.3201 13.3212 13.3437 13.3544 13.8207 13.8558 14.2498 14.2822 14.7439 14.7564 14.9046 14.9195 15.0240 15.0363 16.3322 16.3342 16.7008 16.7025 17.3269 17.3291 17.3495 17.3594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 16979 PWs) bands (ev): -50.1608 -50.1608 -49.9223 -49.9222 -49.9185 -49.9185 -32.1436 -32.1436 -26.2431 -26.2422 -26.2264 -26.2237 -25.8406 -25.8378 -24.1863 -24.1846 -23.8725 -23.8657 -23.6189 -23.6186 -23.3910 -23.3899 -23.1495 -23.1421 -22.8924 -22.8920 -8.1124 -8.0922 -7.8914 -7.8790 -7.6518 -7.6447 -7.5322 -7.5318 -6.7930 -6.7876 -6.7113 -6.7108 -6.5493 -6.5458 -5.3515 -5.3511 -2.8201 -2.8168 -2.7393 -2.7379 -2.0340 -2.0317 -1.9218 -1.9168 -1.8736 -1.8713 3.8022 3.8025 4.1819 4.1967 4.5001 4.5010 4.6493 4.6590 5.0066 5.0103 5.1227 5.1274 5.4792 5.4858 5.5375 5.5517 5.8514 5.8524 5.8908 5.8926 6.1677 6.1755 6.8329 6.8428 6.9822 6.9905 7.6051 7.6253 7.6670 7.6809 7.9279 7.9422 8.0502 8.0738 8.3823 8.3913 8.6705 8.6860 8.9011 8.9083 8.9859 8.9891 9.1018 9.1108 9.1816 9.1890 9.4305 9.4355 10.8990 10.9124 11.3798 11.3843 11.4119 11.4196 13.3221 13.3271 13.3482 13.3581 13.7601 13.8147 14.1466 14.2145 14.7299 14.7324 14.9099 14.9106 15.1433 15.1632 16.2892 16.2910 16.7379 16.7422 17.4219 17.4328 17.5015 17.5065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2301 ( 16956 PWs) bands (ev): -50.1546 -50.1546 -49.9287 -49.9287 -49.9185 -49.9185 -32.1435 -32.1435 -26.2333 -26.2332 -26.1928 -26.1901 -25.8520 -25.8498 -24.1558 -24.1547 -23.8548 -23.8503 -23.6233 -23.6226 -23.4186 -23.4172 -23.1747 -23.1694 -22.9394 -22.9387 -7.9499 -7.9210 -7.8418 -7.8242 -7.6208 -7.6095 -7.3849 -7.3845 -7.0004 -6.9971 -6.8433 -6.8423 -6.5355 -6.5347 -5.3987 -5.3984 -2.8249 -2.8201 -2.7615 -2.7520 -2.0325 -2.0301 -1.9508 -1.9299 -1.9115 -1.9076 3.7971 3.7979 4.6241 4.6259 4.6420 4.6457 4.8855 4.9062 5.1805 5.1856 5.2088 5.2190 5.4882 5.4962 5.7037 5.7085 5.7953 5.8145 5.9291 5.9301 6.1736 6.1824 6.5443 6.5456 6.9208 6.9220 7.1509 7.1642 7.2786 7.2823 7.7057 7.7104 8.0220 8.0239 8.3679 8.3697 8.4671 8.4692 8.6696 8.6777 9.0177 9.0277 9.0702 9.0762 9.3155 9.3233 9.3878 9.3928 10.9846 10.9957 11.5652 11.5811 11.7389 11.7411 13.2463 13.2498 13.3006 13.3149 13.8343 13.8465 14.0600 14.0673 14.5781 14.5803 14.8006 14.8077 14.9057 14.9065 15.9480 15.9812 16.4550 16.4571 17.1147 17.1255 17.3533 17.3616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4601 ( 16956 PWs) bands (ev): -50.1546 -50.1546 -49.9287 -49.9287 -49.9185 -49.9185 -32.1435 -32.1435 -26.2333 -26.2333 -26.1928 -26.1901 -25.8521 -25.8500 -24.1559 -24.1547 -23.8549 -23.8504 -23.6234 -23.6228 -23.4189 -23.4175 -23.1749 -23.1696 -22.9395 -22.9387 -7.9605 -7.9374 -7.8414 -7.8273 -7.6003 -7.5910 -7.3985 -7.3984 -7.0228 -7.0209 -6.8278 -6.8275 -6.4851 -6.4843 -5.4080 -5.4075 -2.8346 -2.8324 -2.7596 -2.7577 -2.0371 -2.0366 -1.9604 -1.9553 -1.9085 -1.9069 3.5562 3.5576 4.5765 4.5887 4.7592 4.7611 4.8621 4.8853 5.0168 5.0195 5.3121 5.3250 5.5686 5.5772 5.6707 5.6730 5.8692 5.8795 6.0119 6.0148 6.3449 6.3487 6.7799 6.7865 7.0403 7.0418 7.1129 7.1266 7.2028 7.2081 7.7481 7.7537 8.0079 8.0091 8.3923 8.4006 8.4911 8.4998 8.6493 8.6543 8.8540 8.8562 9.0869 9.0922 9.2549 9.2557 9.4112 9.4161 11.0213 11.0341 11.3477 11.3542 11.7259 11.7273 13.2567 13.2640 13.3076 13.3127 13.6255 13.6278 14.1355 14.1432 14.4925 14.4936 14.7863 14.7912 14.9157 14.9201 15.7878 15.8120 16.6219 16.6247 17.2488 17.2583 17.3881 17.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1933 ev ! total energy = -833.40718061 Ry Harris-Foulkes estimate = -833.40718061 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.00186464 Ry hartree contribution = 216.04264224 Ry xc contribution = -168.94634613 Ry ewald contribution = -576.50161206 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file LiInMo3O8.save init_run : 12.26s CPU 6.84s WALL ( 1 calls) electrons : 319.32s CPU 207.51s WALL ( 1 calls) Called by init_run: wfcinit : 10.38s CPU 5.72s WALL ( 1 calls) potinit : 0.24s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 260.93s CPU 176.60s WALL ( 13 calls) sum_band : 52.27s CPU 27.49s WALL ( 13 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.31s CPU 0.15s WALL ( 14 calls) newd : 5.79s CPU 3.23s WALL ( 14 calls) mix_rho : 0.37s CPU 0.22s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.33s CPU 0.73s WALL ( 513 calls) cegterg : 246.91s CPU 169.16s WALL ( 247 calls) Called by sum_band: sum_band:bec : 4.89s CPU 2.46s WALL ( 247 calls) addusdens : 2.84s CPU 1.86s WALL ( 13 calls) Called by *egterg: h_psi : 165.26s CPU 99.63s WALL ( 1140 calls) s_psi : 14.24s CPU 9.80s WALL ( 1140 calls) g_psi : 0.49s CPU 0.32s WALL ( 874 calls) cdiaghg : 32.46s CPU 31.02s WALL ( 1121 calls) cegterg:over : 9.77s CPU 9.73s WALL ( 874 calls) cegterg:upda : 14.06s CPU 10.90s WALL ( 874 calls) cegterg:last : 3.14s CPU 3.15s WALL ( 247 calls) cdiaghg:chol : 1.90s CPU 1.90s WALL ( 1121 calls) cdiaghg:inve : 1.47s CPU 1.37s WALL ( 1121 calls) cdiaghg:para : 2.55s CPU 2.57s WALL ( 2242 calls) Called by h_psi: h_psi:vloc : 132.78s CPU 77.72s WALL ( 1140 calls) h_psi:vnl : 30.98s CPU 20.99s WALL ( 1140 calls) add_vuspsi : 15.62s CPU 10.57s WALL ( 1140 calls) General routines calbec : 24.42s CPU 15.02s WALL ( 1387 calls) fft : 0.55s CPU 0.29s WALL ( 262 calls) fftw : 154.28s CPU 87.76s WALL ( 405276 calls) Parallel routines fft_scatter : 60.45s CPU 37.83s WALL ( 405538 calls) PWSCF : 5m40.71s CPU 3m45.77s WALL This run was terminated on: 4: 3:56 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=