Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 133 90 25 5741 3156 456 Max 134 91 26 5745 3176 458 Sum 4819 3255 903 206775 113847 16435 bravais-lattice index = 14 lattice parameter (alat) = 15.1207 a.u. unit-cell volume = 2700.8267 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 15.120708 celldm(2)= 1.000000 celldm(3)= 0.805708 celldm(4)= 0.006250 celldm(5)= 0.006250 celldm(6)= 0.244486 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.244486 0.969653 0.000000 ) a(3) = ( 0.005036 0.003924 0.805683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.252137 -0.005023 ) b(2) = ( 0.000000 1.031297 -0.005023 ) b(3) = ( 0.000000 0.000000 1.241184 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3102959), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6205918), wk = 0.0277778 k( 4) = ( 0.0000000 0.3437656 -0.0016742), wk = 0.0555556 k( 5) = ( 0.0000000 0.3437656 0.3086217), wk = 0.0555556 k( 6) = ( 0.0000000 0.3437656 -0.6222660), wk = 0.0555556 k( 7) = ( 0.0000000 0.3437656 -0.3119701), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0840457 -0.0016742), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0840457 0.3086217), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0840457 -0.6222660), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0840457 -0.3119701), wk = 0.0555556 k( 12) = ( 0.3333333 0.2597199 -0.0033484), wk = 0.0555556 k( 13) = ( 0.3333333 0.2597199 0.3069475), wk = 0.0555556 k( 14) = ( 0.3333333 0.2597199 -0.6239402), wk = 0.0555556 k( 15) = ( 0.3333333 0.2597199 -0.3136443), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4278113 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4278113 0.3102959), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4278113 -0.6205918), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4278113 -0.3102959), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 206775 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 113847 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 808, 134) NL pseudopotentials 3.77 Mb ( 404, 612) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5745) G-vector shells 0.04 Mb ( 5595) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.61 Mb ( 808, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.50 Mb ( 612, 2, 134) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.96055, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 85.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 5.1 total cpu time spent up to now is 60.2 secs total energy = -583.98763049 Ry Harris-Foulkes estimate = -584.48337794 Ry estimated scf accuracy < 0.87242930 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 7.6 total cpu time spent up to now is 94.1 secs total energy = -584.13253244 Ry Harris-Foulkes estimate = -584.49308572 Ry estimated scf accuracy < 0.68382128 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 6.0 total cpu time spent up to now is 119.1 secs total energy = -584.28601621 Ry Harris-Foulkes estimate = -584.36195988 Ry estimated scf accuracy < 0.18791742 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 4.6 total cpu time spent up to now is 140.8 secs total energy = -584.32606752 Ry Harris-Foulkes estimate = -584.32708094 Ry estimated scf accuracy < 0.00601961 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.37E-06, avg # of iterations = 11.0 total cpu time spent up to now is 182.7 secs total energy = -584.32825837 Ry Harris-Foulkes estimate = -584.32927727 Ry estimated scf accuracy < 0.00240745 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 4.6 total cpu time spent up to now is 202.9 secs total energy = -584.32857325 Ry Harris-Foulkes estimate = -584.32884496 Ry estimated scf accuracy < 0.00064305 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-07, avg # of iterations = 3.2 total cpu time spent up to now is 221.9 secs total energy = -584.32871354 Ry Harris-Foulkes estimate = -584.32871688 Ry estimated scf accuracy < 0.00001178 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.6 total cpu time spent up to now is 251.4 secs total energy = -584.32873603 Ry Harris-Foulkes estimate = -584.32874096 Ry estimated scf accuracy < 0.00001850 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 266.3 secs total energy = -584.32873167 Ry Harris-Foulkes estimate = -584.32873646 Ry estimated scf accuracy < 0.00000868 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 287.5 secs total energy = -584.32873536 Ry Harris-Foulkes estimate = -584.32873622 Ry estimated scf accuracy < 0.00000252 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.8 total cpu time spent up to now is 303.0 secs total energy = -584.32873508 Ry Harris-Foulkes estimate = -584.32873551 Ry estimated scf accuracy < 0.00000111 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 320.9 secs total energy = -584.32873535 Ry Harris-Foulkes estimate = -584.32873537 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 4.8 total cpu time spent up to now is 348.7 secs total energy = -584.32873538 Ry Harris-Foulkes estimate = -584.32873539 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 365.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14175 PWs) bands (ev): -34.0460 -34.0460 -34.0422 -34.0422 -34.0412 -34.0412 -34.0399 -34.0399 -33.5142 -33.5142 -33.5057 -33.5057 -15.3328 -15.3328 -15.3276 -15.3276 -15.3251 -15.3251 -15.3054 -15.3054 -14.9748 -14.9748 -14.9728 -14.9728 -14.9694 -14.9694 -14.9506 -14.9506 -14.9430 -14.9430 -14.9355 -14.9355 -14.9194 -14.9194 -14.9069 -14.9069 -14.8287 -14.8287 -14.7991 -14.7991 -14.4837 -14.4837 -14.4469 -14.4469 -14.4416 -14.4416 -14.4148 -14.4148 -4.4130 -4.4130 -3.4733 -3.4733 -3.4118 -3.4118 -2.7063 -2.7063 -2.6929 -2.6929 -2.6045 -2.6045 -2.4825 -2.4825 -2.3855 -2.3855 0.9996 0.9996 1.6909 1.6909 1.9751 1.9751 2.6848 2.6848 2.8763 2.8763 3.0905 3.0905 3.0924 3.0924 3.5321 3.5321 3.6565 3.6565 4.2527 4.2527 4.6121 4.6121 4.8069 4.8069 4.8213 4.8213 4.8503 4.8503 4.8763 4.8763 5.0093 5.0093 5.3063 5.3063 5.3877 5.3877 5.4381 5.4381 5.7651 5.7651 5.7790 5.7790 6.2306 6.2306 6.2832 6.2832 6.7013 6.7013 7.9584 7.9584 8.1165 8.1165 8.2087 8.2087 8.7998 8.7998 8.9066 8.9066 8.9857 8.9857 9.2895 9.2895 9.3238 9.3238 9.5172 9.5172 9.5898 9.5898 9.5900 9.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3103 ( 14228 PWs) bands (ev): -34.0455 -34.0455 -34.0428 -34.0428 -34.0410 -34.0410 -34.0401 -34.0401 -33.5130 -33.5130 -33.5069 -33.5069 -15.3324 -15.3324 -15.3287 -15.3287 -15.3226 -15.3226 -15.3087 -15.3087 -14.9754 -14.9754 -14.9740 -14.9740 -14.9665 -14.9665 -14.9560 -14.9560 -14.9410 -14.9410 -14.9346 -14.9346 -14.9173 -14.9173 -14.9082 -14.9082 -14.8247 -14.8247 -14.8038 -14.8038 -14.4792 -14.4792 -14.4507 -14.4507 -14.4395 -14.4395 -14.4177 -14.4177 -4.2665 -4.2665 -3.5663 -3.5663 -3.3184 -3.3184 -2.7299 -2.7299 -2.6808 -2.6808 -2.6552 -2.6552 -2.5887 -2.5887 -2.4564 -2.4564 1.2525 1.2525 1.6786 1.6786 1.8588 1.8588 2.2555 2.2555 2.8666 2.8666 3.1313 3.1313 3.5490 3.5490 3.5720 3.5720 3.9725 3.9725 4.2343 4.2343 4.3836 4.3836 4.6443 4.6443 4.6725 4.6725 5.0122 5.0122 5.0446 5.0446 5.1781 5.1781 5.1827 5.1827 5.4780 5.4780 5.4968 5.4968 5.6808 5.6808 5.7981 5.7981 5.8640 5.8640 6.1414 6.1414 6.2273 6.2273 8.2523 8.2523 8.3303 8.3303 8.5876 8.5876 8.6327 8.6327 8.9885 8.9886 9.0066 9.0066 9.1985 9.1985 9.4812 9.4812 9.5055 9.5055 9.6954 9.6957 9.7055 9.7056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6206 ( 14228 PWs) bands (ev): -34.0441 -34.0441 -34.0441 -34.0441 -34.0405 -34.0405 -34.0405 -34.0405 -33.5100 -33.5100 -33.5100 -33.5100 -15.3309 -15.3309 -15.3308 -15.3308 -15.3161 -15.3161 -15.3161 -15.3161 -14.9746 -14.9746 -14.9746 -14.9746 -14.9629 -14.9629 -14.9629 -14.9629 -14.9368 -14.9368 -14.9368 -14.9368 -14.9122 -14.9122 -14.9122 -14.9122 -14.8145 -14.8145 -14.8145 -14.8145 -14.4662 -14.4662 -14.4662 -14.4662 -14.4273 -14.4273 -14.4273 -14.4273 -3.8988 -3.8988 -3.8988 -3.8988 -3.0704 -3.0704 -3.0704 -3.0704 -2.6346 -2.6346 -2.6346 -2.6346 -2.5637 -2.5637 -2.5637 -2.5637 1.6828 1.6828 1.6828 1.6828 1.7061 1.7061 1.7061 1.7061 3.2069 3.2069 3.2069 3.2069 3.8268 3.8268 3.8268 3.8268 3.9663 3.9663 3.9663 3.9663 4.3669 4.3669 4.3669 4.3669 4.9169 4.9169 4.9169 4.9169 5.1346 5.1346 5.1346 5.1346 5.2624 5.2624 5.2625 5.2625 5.4137 5.4137 5.4137 5.4137 5.9514 5.9514 5.9514 5.9514 6.0691 6.0691 6.0691 6.0691 8.3996 8.3996 8.3996 8.3996 8.6926 8.6926 8.6926 8.6926 9.0231 9.0231 9.0231 9.0231 9.1645 9.1645 9.1645 9.1645 9.5377 9.5377 9.5381 9.5382 9.6856 9.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3438-0.0017 ( 14235 PWs) bands (ev): -34.0456 -34.0456 -34.0423 -34.0423 -34.0412 -34.0412 -34.0402 -34.0402 -33.5142 -33.5142 -33.5057 -33.5057 -15.3317 -15.3317 -15.3283 -15.3283 -15.3228 -15.3228 -15.3072 -15.3072 -14.9746 -14.9746 -14.9729 -14.9729 -14.9642 -14.9642 -14.9500 -14.9500 -14.9411 -14.9411 -14.9353 -14.9353 -14.9258 -14.9258 -14.9102 -14.9102 -14.8288 -14.8288 -14.7992 -14.7992 -14.4836 -14.4836 -14.4473 -14.4473 -14.4416 -14.4416 -14.4150 -14.4150 -4.2477 -4.2477 -3.8331 -3.8331 -3.1265 -3.1265 -2.8613 -2.8613 -2.7204 -2.7204 -2.6527 -2.6527 -2.4203 -2.4203 -2.3832 -2.3832 1.1564 1.1564 1.5130 1.5130 2.2916 2.2916 2.6970 2.6970 2.9757 2.9757 3.0928 3.0928 3.3357 3.3357 3.7235 3.7235 3.8816 3.8816 4.1218 4.1218 4.3571 4.3571 4.4727 4.4727 4.5798 4.5798 4.8154 4.8154 4.9506 4.9506 5.0423 5.0423 5.2897 5.2897 5.3473 5.3473 5.3664 5.3664 5.4958 5.4958 5.6158 5.6158 5.8346 5.8346 5.9876 5.9876 6.3814 6.3814 8.2273 8.2273 8.4096 8.4096 8.4711 8.4711 8.8955 8.8955 9.0568 9.0568 9.3255 9.3255 9.3989 9.3989 9.4957 9.4957 9.5644 9.5644 9.6998 9.6998 9.9516 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3438 0.3086 ( 14241 PWs) bands (ev): -34.0450 -34.0450 -34.0426 -34.0426 -34.0414 -34.0414 -34.0403 -34.0403 -33.5130 -33.5130 -33.5069 -33.5069 -15.3316 -15.3316 -15.3270 -15.3270 -15.3223 -15.3223 -15.3104 -15.3104 -14.9762 -14.9762 -14.9711 -14.9711 -14.9643 -14.9643 -14.9533 -14.9533 -14.9403 -14.9403 -14.9349 -14.9349 -14.9236 -14.9236 -14.9109 -14.9109 -14.8248 -14.8248 -14.8037 -14.8037 -14.4792 -14.4792 -14.4508 -14.4508 -14.4395 -14.4395 -14.4177 -14.4177 -4.1182 -4.1182 -3.7584 -3.7584 -3.1537 -3.1537 -2.9213 -2.9213 -2.7112 -2.7112 -2.6628 -2.6628 -2.5754 -2.5754 -2.4609 -2.4609 1.4416 1.4416 1.5785 1.5785 2.1995 2.1995 2.4429 2.4429 2.9480 2.9480 3.1642 3.1642 3.3675 3.3675 3.8691 3.8691 3.9386 3.9386 3.9908 3.9908 4.3532 4.3532 4.5145 4.5145 4.6349 4.6349 4.7020 4.7020 4.9281 4.9281 5.1138 5.1138 5.2277 5.2277 5.2969 5.2969 5.4756 5.4756 5.5119 5.5119 5.6414 5.6414 5.7784 5.7784 5.9621 5.9621 6.1411 6.1411 8.2988 8.2988 8.4050 8.4050 8.6799 8.6799 8.7878 8.7878 8.8708 8.8708 9.2627 9.2627 9.3656 9.3656 9.4992 9.4992 9.6399 9.6399 9.7899 9.7899 10.0645 10.0645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3438-0.6223 ( 14230 PWs) bands (ev): -34.0442 -34.0442 -34.0433 -34.0433 -34.0414 -34.0414 -34.0405 -34.0405 -33.5100 -33.5100 -33.5100 -33.5100 -15.3310 -15.3310 -15.3266 -15.3266 -15.3191 -15.3191 -15.3158 -15.3158 -14.9761 -14.9761 -14.9715 -14.9715 -14.9619 -14.9619 -14.9579 -14.9579 -14.9404 -14.9404 -14.9337 -14.9337 -14.9223 -14.9223 -14.9111 -14.9111 -14.8147 -14.8147 -14.8143 -14.8143 -14.4664 -14.4664 -14.4662 -14.4662 -14.4272 -14.4272 -14.4271 -14.4271 -3.8206 -3.8206 -3.8096 -3.8096 -3.1844 -3.1844 -3.1308 -3.1308 -2.6962 -2.6962 -2.6398 -2.6398 -2.6147 -2.6147 -2.5560 -2.5560 1.7046 1.7046 1.8278 1.8278 1.9251 1.9251 2.0803 2.0803 3.0377 3.0377 3.3702 3.3702 3.5800 3.5800 3.7331 3.7331 3.7792 3.7792 3.9271 3.9271 4.3375 4.3375 4.5430 4.5430 4.7781 4.7781 4.8700 4.8700 4.9457 4.9457 5.0699 5.0699 5.1852 5.1852 5.2136 5.2136 5.4268 5.4268 5.5248 5.5248 5.6644 5.6644 5.7452 5.7452 5.8427 5.8427 6.0483 6.0483 8.2404 8.2404 8.6295 8.6295 8.7006 8.7006 8.9165 8.9165 8.9909 8.9909 9.2082 9.2082 9.3456 9.3456 9.4487 9.4487 9.6222 9.6222 9.8058 9.8058 9.9253 9.9254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3438-0.3120 ( 14226 PWs) bands (ev): -34.0451 -34.0451 -34.0424 -34.0424 -34.0414 -34.0414 -34.0404 -34.0404 -33.5130 -33.5130 -33.5069 -33.5069 -15.3312 -15.3312 -15.3268 -15.3268 -15.3229 -15.3229 -15.3102 -15.3102 -14.9761 -14.9761 -14.9717 -14.9717 -14.9625 -14.9625 -14.9538 -14.9538 -14.9424 -14.9424 -14.9329 -14.9329 -14.9252 -14.9252 -14.9099 -14.9099 -14.8247 -14.8247 -14.8038 -14.8038 -14.4791 -14.4791 -14.4508 -14.4508 -14.4396 -14.4396 -14.4177 -14.4177 -4.1085 -4.1085 -3.7686 -3.7686 -3.1896 -3.1896 -2.8949 -2.8949 -2.7370 -2.7370 -2.6258 -2.6258 -2.5384 -2.5384 -2.4915 -2.4915 1.3717 1.3717 1.6667 1.6667 2.1240 2.1240 2.4286 2.4286 3.0222 3.0222 3.2099 3.2099 3.3409 3.3409 3.6283 3.6283 3.9101 3.9101 4.1765 4.1765 4.4805 4.4805 4.5299 4.5299 4.6108 4.6108 4.7347 4.7347 4.8862 4.8862 5.0643 5.0643 5.1721 5.1721 5.2490 5.2490 5.5277 5.5277 5.5545 5.5545 5.6629 5.6629 5.8748 5.8748 5.9531 5.9531 6.1156 6.1156 8.2963 8.2963 8.3949 8.3949 8.5661 8.5661 8.8013 8.8013 9.0050 9.0050 9.2861 9.2861 9.4472 9.4472 9.4922 9.4922 9.6809 9.6809 9.7867 9.7867 9.8707 9.8709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0840-0.0017 ( 14235 PWs) bands (ev): -34.0456 -34.0456 -34.0423 -34.0423 -34.0413 -34.0413 -34.0402 -34.0402 -33.5142 -33.5142 -33.5057 -33.5057 -15.3317 -15.3317 -15.3283 -15.3283 -15.3228 -15.3228 -15.3072 -15.3072 -14.9746 -14.9746 -14.9729 -14.9729 -14.9642 -14.9642 -14.9500 -14.9500 -14.9411 -14.9411 -14.9353 -14.9353 -14.9258 -14.9258 -14.9102 -14.9102 -14.8288 -14.8288 -14.7992 -14.7992 -14.4836 -14.4836 -14.4473 -14.4473 -14.4416 -14.4416 -14.4150 -14.4150 -4.2477 -4.2477 -3.8331 -3.8331 -3.1265 -3.1265 -2.8613 -2.8613 -2.7204 -2.7204 -2.6527 -2.6527 -2.4203 -2.4203 -2.3832 -2.3832 1.1564 1.1564 1.5130 1.5130 2.2916 2.2916 2.6970 2.6970 2.9757 2.9757 3.0928 3.0928 3.3357 3.3357 3.7235 3.7235 3.8816 3.8816 4.1218 4.1218 4.3571 4.3571 4.4727 4.4727 4.5798 4.5798 4.8154 4.8154 4.9506 4.9506 5.0423 5.0423 5.2897 5.2897 5.3473 5.3473 5.3664 5.3664 5.4958 5.4958 5.6158 5.6158 5.8346 5.8346 5.9876 5.9876 6.3814 6.3814 8.2273 8.2273 8.4096 8.4096 8.4711 8.4711 8.8955 8.8955 9.0568 9.0568 9.3255 9.3255 9.3989 9.3989 9.4957 9.4957 9.5644 9.5644 9.6998 9.6998 9.9517 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0840 0.3086 ( 14241 PWs) bands (ev): -34.0450 -34.0450 -34.0426 -34.0426 -34.0414 -34.0414 -34.0403 -34.0403 -33.5130 -33.5130 -33.5069 -33.5069 -15.3316 -15.3316 -15.3270 -15.3270 -15.3223 -15.3223 -15.3104 -15.3104 -14.9762 -14.9762 -14.9711 -14.9711 -14.9643 -14.9643 -14.9533 -14.9533 -14.9403 -14.9403 -14.9349 -14.9349 -14.9236 -14.9236 -14.9109 -14.9109 -14.8248 -14.8248 -14.8037 -14.8037 -14.4792 -14.4792 -14.4508 -14.4508 -14.4395 -14.4395 -14.4177 -14.4177 -4.1182 -4.1182 -3.7584 -3.7584 -3.1537 -3.1537 -2.9213 -2.9213 -2.7112 -2.7112 -2.6628 -2.6628 -2.5754 -2.5754 -2.4609 -2.4609 1.4416 1.4416 1.5785 1.5785 2.1995 2.1995 2.4429 2.4429 2.9480 2.9480 3.1642 3.1642 3.3675 3.3675 3.8691 3.8691 3.9386 3.9386 3.9908 3.9908 4.3532 4.3532 4.5145 4.5145 4.6349 4.6349 4.7020 4.7020 4.9281 4.9281 5.1138 5.1138 5.2277 5.2277 5.2969 5.2969 5.4756 5.4756 5.5119 5.5119 5.6414 5.6414 5.7784 5.7784 5.9621 5.9621 6.1411 6.1411 8.2988 8.2988 8.4050 8.4050 8.6799 8.6799 8.7878 8.7878 8.8708 8.8708 9.2627 9.2627 9.3656 9.3656 9.4992 9.4992 9.6399 9.6399 9.7899 9.7899 10.0645 10.0645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0840-0.6223 ( 14230 PWs) bands (ev): -34.0442 -34.0442 -34.0433 -34.0433 -34.0414 -34.0414 -34.0405 -34.0405 -33.5100 -33.5100 -33.5100 -33.5100 -15.3310 -15.3310 -15.3266 -15.3266 -15.3191 -15.3191 -15.3158 -15.3158 -14.9761 -14.9761 -14.9715 -14.9715 -14.9619 -14.9619 -14.9579 -14.9579 -14.9404 -14.9404 -14.9337 -14.9337 -14.9223 -14.9223 -14.9111 -14.9111 -14.8147 -14.8147 -14.8143 -14.8143 -14.4664 -14.4664 -14.4662 -14.4662 -14.4272 -14.4272 -14.4271 -14.4271 -3.8206 -3.8206 -3.8096 -3.8096 -3.1844 -3.1844 -3.1307 -3.1307 -2.6962 -2.6962 -2.6398 -2.6398 -2.6147 -2.6147 -2.5560 -2.5560 1.7046 1.7046 1.8278 1.8278 1.9251 1.9251 2.0803 2.0803 3.0377 3.0377 3.3702 3.3702 3.5800 3.5800 3.7331 3.7331 3.7792 3.7792 3.9271 3.9271 4.3375 4.3375 4.5431 4.5431 4.7781 4.7781 4.8700 4.8700 4.9457 4.9457 5.0699 5.0699 5.1852 5.1852 5.2136 5.2136 5.4268 5.4268 5.5248 5.5248 5.6644 5.6644 5.7452 5.7452 5.8427 5.8427 6.0483 6.0483 8.2405 8.2405 8.6295 8.6295 8.7006 8.7006 8.9165 8.9165 8.9909 8.9909 9.2082 9.2082 9.3456 9.3456 9.4487 9.4487 9.6222 9.6222 9.8058 9.8058 9.9254 9.9254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0840-0.3120 ( 14226 PWs) bands (ev): -34.0451 -34.0451 -34.0424 -34.0424 -34.0414 -34.0414 -34.0404 -34.0404 -33.5130 -33.5130 -33.5069 -33.5069 -15.3312 -15.3312 -15.3268 -15.3268 -15.3229 -15.3229 -15.3102 -15.3102 -14.9761 -14.9761 -14.9717 -14.9717 -14.9626 -14.9626 -14.9538 -14.9538 -14.9424 -14.9424 -14.9329 -14.9329 -14.9252 -14.9252 -14.9099 -14.9099 -14.8247 -14.8247 -14.8038 -14.8038 -14.4791 -14.4791 -14.4508 -14.4508 -14.4396 -14.4396 -14.4177 -14.4177 -4.1085 -4.1085 -3.7686 -3.7686 -3.1896 -3.1896 -2.8949 -2.8949 -2.7370 -2.7370 -2.6258 -2.6258 -2.5384 -2.5384 -2.4915 -2.4915 1.3717 1.3717 1.6667 1.6667 2.1240 2.1240 2.4286 2.4286 3.0222 3.0222 3.2099 3.2099 3.3409 3.3409 3.6283 3.6283 3.9101 3.9101 4.1765 4.1765 4.4805 4.4805 4.5299 4.5299 4.6108 4.6108 4.7347 4.7347 4.8862 4.8862 5.0643 5.0643 5.1721 5.1721 5.2490 5.2490 5.5277 5.5277 5.5545 5.5545 5.6629 5.6629 5.8748 5.8748 5.9531 5.9531 6.1156 6.1156 8.2963 8.2963 8.3949 8.3949 8.5661 8.5661 8.8013 8.8013 9.0050 9.0050 9.2861 9.2861 9.4472 9.4472 9.4922 9.4922 9.6809 9.6809 9.7867 9.7867 9.8699 9.8706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2597-0.0033 ( 14203 PWs) bands (ev): -34.0450 -34.0450 -34.0422 -34.0422 -34.0417 -34.0417 -34.0404 -34.0404 -33.5142 -33.5142 -33.5057 -33.5057 -15.3313 -15.3313 -15.3256 -15.3256 -15.3224 -15.3224 -15.3093 -15.3093 -14.9730 -14.9730 -14.9684 -14.9684 -14.9629 -14.9629 -14.9498 -14.9498 -14.9407 -14.9407 -14.9367 -14.9367 -14.9267 -14.9267 -14.9176 -14.9176 -14.8282 -14.8282 -14.7993 -14.7993 -14.4836 -14.4836 -14.4474 -14.4474 -14.4415 -14.4415 -14.4150 -14.4150 -4.2265 -4.2265 -3.5678 -3.5678 -3.5454 -3.5454 -2.8242 -2.8242 -2.6623 -2.6623 -2.6234 -2.6234 -2.4913 -2.4913 -2.3390 -2.3390 1.0949 1.0949 1.5786 1.5786 2.5480 2.5480 2.8776 2.8776 3.0270 3.0270 3.2308 3.2308 3.3432 3.3432 3.3605 3.3605 3.7139 3.7139 3.8239 3.8239 4.3187 4.3187 4.3750 4.3750 4.8159 4.8159 4.9299 4.9299 5.0549 5.0549 5.1343 5.1343 5.1370 5.1370 5.2763 5.2763 5.3221 5.3221 5.3993 5.3993 5.6981 5.6981 5.9068 5.9068 5.9730 5.9730 6.4042 6.4042 8.2616 8.2616 8.3890 8.3890 8.4593 8.4593 8.9863 8.9863 9.0198 9.0198 9.1746 9.1746 9.3021 9.3021 9.5280 9.5280 9.6224 9.6224 9.6363 9.6363 9.8511 9.8513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2597 0.3069 ( 14217 PWs) bands (ev): -34.0444 -34.0444 -34.0424 -34.0424 -34.0421 -34.0421 -34.0405 -34.0405 -33.5130 -33.5130 -33.5069 -33.5069 -15.3304 -15.3304 -15.3237 -15.3237 -15.3232 -15.3232 -15.3126 -15.3126 -14.9740 -14.9740 -14.9683 -14.9683 -14.9643 -14.9643 -14.9506 -14.9506 -14.9420 -14.9420 -14.9337 -14.9337 -14.9235 -14.9235 -14.9199 -14.9199 -14.8245 -14.8245 -14.8038 -14.8038 -14.4793 -14.4793 -14.4508 -14.4508 -14.4395 -14.4395 -14.4177 -14.4177 -4.1076 -4.1076 -3.5815 -3.5815 -3.3938 -3.3938 -2.7885 -2.7885 -2.7546 -2.7546 -2.7133 -2.7133 -2.6086 -2.6086 -2.4654 -2.4654 1.3551 1.3551 1.6973 1.6973 2.3673 2.3673 2.4948 2.4948 3.0300 3.0300 3.2591 3.2591 3.5306 3.5306 3.6439 3.6439 3.7323 3.7323 4.0784 4.0784 4.3294 4.3294 4.4027 4.4027 4.7190 4.7190 4.8555 4.8555 4.8616 4.8616 4.9730 4.9730 5.2503 5.2503 5.2646 5.2646 5.3860 5.3860 5.4304 5.4304 5.6448 5.6448 5.7450 5.7450 5.7621 5.7621 6.0035 6.0035 8.5790 8.5790 8.6570 8.6570 8.7487 8.7487 8.9519 8.9519 9.1148 9.1148 9.2948 9.2948 9.3185 9.3185 9.4985 9.4985 9.6184 9.6184 9.7959 9.7960 9.9078 9.9078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2597-0.6239 ( 14240 PWs) bands (ev): -34.0435 -34.0435 -34.0430 -34.0430 -34.0416 -34.0416 -34.0411 -34.0411 -33.5100 -33.5100 -33.5100 -33.5100 -15.3273 -15.3273 -15.3259 -15.3259 -15.3197 -15.3197 -15.3184 -15.3184 -14.9739 -14.9739 -14.9704 -14.9704 -14.9594 -14.9594 -14.9569 -14.9569 -14.9416 -14.9416 -14.9313 -14.9313 -14.9256 -14.9256 -14.9172 -14.9172 -14.8148 -14.8148 -14.8142 -14.8142 -14.4665 -14.4665 -14.4662 -14.4662 -14.4273 -14.4273 -14.4271 -14.4271 -3.7965 -3.7965 -3.7943 -3.7943 -3.1285 -3.1285 -3.0489 -3.0489 -2.7606 -2.7606 -2.7104 -2.7104 -2.6667 -2.6667 -2.6146 -2.6146 1.8381 1.8381 1.8400 1.8400 1.9923 1.9923 2.0866 2.0866 3.0043 3.0043 3.1719 3.1719 3.7273 3.7273 3.9485 3.9485 4.0609 4.0609 4.1619 4.1619 4.3518 4.3518 4.4254 4.4254 4.5849 4.5849 4.7708 4.7708 4.9575 4.9575 4.9866 4.9866 5.0835 5.0835 5.1709 5.1709 5.2027 5.2027 5.3520 5.3520 5.6066 5.6066 5.6527 5.6527 5.8076 5.8076 5.8294 5.8294 8.4215 8.4215 8.5231 8.5231 8.9235 8.9235 9.2063 9.2063 9.2551 9.2551 9.4884 9.4884 9.7009 9.7010 9.7878 9.7878 9.8052 9.8052 9.9481 9.9484 9.9703 9.9703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2597-0.3136 ( 14216 PWs) bands (ev): -34.0446 -34.0446 -34.0419 -34.0419 -34.0418 -34.0418 -34.0410 -34.0410 -33.5130 -33.5130 -33.5069 -33.5069 -15.3290 -15.3290 -15.3248 -15.3248 -15.3239 -15.3239 -15.3121 -15.3121 -14.9739 -14.9739 -14.9693 -14.9693 -14.9604 -14.9604 -14.9532 -14.9532 -14.9421 -14.9421 -14.9340 -14.9340 -14.9276 -14.9276 -14.9157 -14.9157 -14.8243 -14.8243 -14.8040 -14.8040 -14.4791 -14.4791 -14.4507 -14.4507 -14.4397 -14.4397 -14.4177 -14.4177 -4.0924 -4.0924 -3.5668 -3.5668 -3.4726 -3.4726 -2.7560 -2.7560 -2.7507 -2.7507 -2.6656 -2.6656 -2.5985 -2.5985 -2.4987 -2.4987 1.3018 1.3018 1.7928 1.7928 2.2363 2.2363 2.4854 2.4854 3.0575 3.0575 3.2143 3.2143 3.3837 3.3837 3.6294 3.6294 4.0773 4.0773 4.1613 4.1613 4.2408 4.2408 4.4302 4.4302 4.6240 4.6240 4.7372 4.7372 4.7988 4.7988 5.0197 5.0197 5.1948 5.1948 5.2556 5.2556 5.4349 5.4349 5.5740 5.5740 5.6405 5.6405 5.8195 5.8195 5.9393 5.9393 5.9853 5.9853 8.4049 8.4049 8.5770 8.5770 8.6556 8.6556 9.0049 9.0049 9.0204 9.0204 9.3078 9.3078 9.4179 9.4179 9.4357 9.4357 9.6673 9.6674 9.7144 9.7145 9.8751 9.8752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4278 0.0000 ( 14240 PWs) bands (ev): -34.0450 -34.0450 -34.0426 -34.0426 -34.0409 -34.0409 -34.0408 -34.0408 -33.5142 -33.5142 -33.5057 -33.5057 -15.3304 -15.3304 -15.3281 -15.3281 -15.3206 -15.3206 -15.3096 -15.3096 -14.9742 -14.9742 -14.9689 -14.9689 -14.9618 -14.9618 -14.9497 -14.9497 -14.9420 -14.9420 -14.9333 -14.9333 -14.9290 -14.9290 -14.9170 -14.9170 -14.8286 -14.8286 -14.7993 -14.7993 -14.4835 -14.4835 -14.4475 -14.4475 -14.4416 -14.4416 -14.4151 -14.4151 -4.0396 -4.0396 -3.9917 -3.9917 -3.2312 -3.2312 -2.8350 -2.8350 -2.8009 -2.8009 -2.5962 -2.5962 -2.4687 -2.4687 -2.3370 -2.3370 1.2839 1.2839 1.3766 1.3766 2.5833 2.5833 2.8928 2.8928 2.9318 2.9318 3.3417 3.3417 3.5911 3.5911 3.6933 3.6933 3.7022 3.7022 3.9993 3.9993 4.2001 4.2001 4.2614 4.2614 4.5221 4.5221 4.5309 4.5309 4.8766 4.8766 4.9869 4.9869 5.1666 5.1666 5.3539 5.3539 5.3760 5.3760 5.4370 5.4370 5.6345 5.6345 5.8588 5.8588 5.9580 5.9580 6.1579 6.1579 8.3866 8.3866 8.7747 8.7747 8.7821 8.7821 9.0173 9.0173 9.0714 9.0714 9.2668 9.2668 9.4236 9.4236 9.5648 9.5648 9.7790 9.7792 9.8144 9.8148 9.8363 9.8364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4278 0.3103 ( 14213 PWs) bands (ev): -34.0445 -34.0445 -34.0426 -34.0426 -34.0413 -34.0413 -34.0409 -34.0409 -33.5130 -33.5130 -33.5069 -33.5069 -15.3287 -15.3287 -15.3275 -15.3275 -15.3212 -15.3212 -15.3125 -15.3125 -14.9748 -14.9748 -14.9686 -14.9686 -14.9622 -14.9622 -14.9516 -14.9516 -14.9413 -14.9413 -14.9345 -14.9345 -14.9262 -14.9262 -14.9169 -14.9169 -14.8246 -14.8246 -14.8038 -14.8038 -14.4792 -14.4792 -14.4508 -14.4508 -14.4396 -14.4396 -14.4177 -14.4177 -3.9418 -3.9418 -3.8741 -3.8741 -3.2015 -3.2015 -2.9171 -2.9171 -2.8222 -2.8222 -2.6157 -2.6157 -2.5576 -2.5576 -2.5017 -2.5017 1.4783 1.4783 1.6190 1.6190 2.4676 2.4676 2.5487 2.5487 3.0431 3.0431 3.3268 3.3268 3.4466 3.4466 3.5984 3.5984 3.7928 3.7928 4.1566 4.1566 4.2419 4.2419 4.3770 4.3770 4.4949 4.4949 4.5731 4.5731 4.8924 4.8924 4.9988 4.9988 5.1529 5.1529 5.3050 5.3050 5.3364 5.3364 5.5312 5.5312 5.6679 5.6679 5.7355 5.7355 5.8923 5.8923 5.9560 5.9560 8.3596 8.3596 8.5889 8.5889 8.8204 8.8204 9.0011 9.0011 9.1539 9.1539 9.4618 9.4618 9.5666 9.5666 9.6284 9.6284 9.7602 9.7602 9.8430 9.8430 10.0448 10.0449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4278-0.6206 ( 14242 PWs) bands (ev): -34.0433 -34.0433 -34.0433 -34.0433 -34.0413 -34.0413 -34.0413 -34.0413 -33.5100 -33.5100 -33.5100 -33.5100 -15.3268 -15.3268 -15.3267 -15.3267 -15.3193 -15.3193 -15.3184 -15.3184 -14.9741 -14.9741 -14.9703 -14.9703 -14.9609 -14.9609 -14.9551 -14.9551 -14.9393 -14.9393 -14.9360 -14.9360 -14.9230 -14.9230 -14.9178 -14.9178 -14.8147 -14.8147 -14.8143 -14.8143 -14.4665 -14.4665 -14.4663 -14.4663 -14.4273 -14.4273 -14.4270 -14.4270 -3.7577 -3.7577 -3.7574 -3.7574 -3.1667 -3.1667 -3.1658 -3.1658 -2.7452 -2.7452 -2.7447 -2.7447 -2.6047 -2.6047 -2.6047 -2.6047 1.8867 1.8867 1.8888 1.8888 2.1583 2.1583 2.1589 2.1589 3.1766 3.1766 3.1767 3.1767 3.5482 3.5482 3.5520 3.5520 3.8776 3.8776 3.8798 3.8798 4.4890 4.4890 4.4924 4.4924 4.7228 4.7228 4.7261 4.7261 4.9382 4.9382 4.9404 4.9404 5.1670 5.1670 5.1750 5.1750 5.4061 5.4061 5.4084 5.4084 5.5701 5.5701 5.5761 5.5761 5.7671 5.7671 5.7704 5.7704 8.5317 8.5317 8.5325 8.5325 8.9900 8.9900 8.9913 8.9913 9.4324 9.4324 9.4324 9.4324 9.5880 9.5880 9.5886 9.5886 9.8120 9.8121 9.8145 9.8146 10.1162 10.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4278-0.3103 ( 14213 PWs) bands (ev): -34.0445 -34.0445 -34.0426 -34.0426 -34.0413 -34.0413 -34.0409 -34.0409 -33.5130 -33.5130 -33.5069 -33.5069 -15.3287 -15.3287 -15.3275 -15.3275 -15.3212 -15.3212 -15.3125 -15.3125 -14.9748 -14.9748 -14.9686 -14.9686 -14.9622 -14.9622 -14.9516 -14.9516 -14.9413 -14.9413 -14.9345 -14.9345 -14.9262 -14.9262 -14.9169 -14.9169 -14.8246 -14.8246 -14.8038 -14.8038 -14.4792 -14.4792 -14.4508 -14.4508 -14.4396 -14.4396 -14.4177 -14.4177 -3.9418 -3.9418 -3.8741 -3.8741 -3.2015 -3.2015 -2.9171 -2.9171 -2.8222 -2.8222 -2.6157 -2.6157 -2.5576 -2.5576 -2.5017 -2.5017 1.4783 1.4783 1.6190 1.6190 2.4676 2.4676 2.5487 2.5487 3.0431 3.0431 3.3268 3.3268 3.4466 3.4466 3.5984 3.5984 3.7928 3.7928 4.1566 4.1566 4.2419 4.2419 4.3770 4.3770 4.4949 4.4949 4.5731 4.5731 4.8924 4.8924 4.9988 4.9988 5.1529 5.1529 5.3050 5.3050 5.3364 5.3364 5.5312 5.5312 5.6679 5.6679 5.7355 5.7355 5.8923 5.8923 5.9560 5.9560 8.3596 8.3596 8.5889 8.5889 8.8204 8.8204 9.0011 9.0011 9.1539 9.1539 9.4618 9.4618 9.5666 9.5666 9.6284 9.6284 9.7602 9.7602 9.8430 9.8430 10.0448 10.0449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3813 ev ! total energy = -584.32873538 Ry Harris-Foulkes estimate = -584.32873538 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.59394042 Ry hartree contribution = 124.91978522 Ry xc contribution = -118.68517246 Ry ewald contribution = -410.96940772 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ca3xAlP2x2.save init_run : 8.14s CPU 8.58s WALL ( 1 calls) electrons : 346.57s CPU 353.37s WALL ( 1 calls) Called by init_run: wfcinit : 7.10s CPU 7.39s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 302.73s CPU 305.20s WALL ( 15 calls) sum_band : 38.20s CPU 40.43s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.13s CPU 0.12s WALL ( 15 calls) newd : 5.64s CPU 7.83s WALL ( 15 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.45s CPU 1.45s WALL ( 589 calls) cegterg : 279.43s CPU 281.78s WALL ( 285 calls) Called by sum_band: sum_band:bec : 6.14s CPU 6.15s WALL ( 285 calls) addusdens : 3.69s CPU 5.76s WALL ( 15 calls) Called by *egterg: h_psi : 161.42s CPU 162.51s WALL ( 1639 calls) s_psi : 26.00s CPU 25.99s WALL ( 1639 calls) g_psi : 0.36s CPU 0.37s WALL ( 1335 calls) cdiaghg : 60.95s CPU 61.76s WALL ( 1601 calls) cegterg:over : 13.20s CPU 13.25s WALL ( 1335 calls) cegterg:upda : 12.46s CPU 12.46s WALL ( 1335 calls) cegterg:last : 4.69s CPU 4.75s WALL ( 313 calls) cdiaghg:chol : 3.86s CPU 3.98s WALL ( 1601 calls) cdiaghg:inve : 3.05s CPU 3.06s WALL ( 1601 calls) cdiaghg:para : 5.64s CPU 5.55s WALL ( 3202 calls) Called by h_psi: h_psi:vloc : 111.70s CPU 112.63s WALL ( 1639 calls) h_psi:vnl : 49.02s CPU 49.11s WALL ( 1639 calls) add_vuspsi : 26.19s CPU 26.26s WALL ( 1639 calls) General routines calbec : 30.24s CPU 30.28s WALL ( 1924 calls) fft : 0.27s CPU 0.27s WALL ( 459 calls) ffts : 0.05s CPU 0.05s WALL ( 120 calls) fftw : 122.11s CPU 123.13s WALL ( 529364 calls) interpolate : 0.12s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 38.52s CPU 39.03s WALL ( 529943 calls) PWSCF : 6m 2.30s CPU 6m11.70s WALL This run was terminated on: 19:20: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=