Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:46:16 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 19 3196 3196 461 Max 72 72 20 3201 3201 465 Sum 5143 5143 1421 230215 230215 33361 bravais-lattice index = 14 lattice parameter (alat) = 17.0183 a.u. unit-cell volume = 2381.5575 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.018312 celldm(2)= 0.983895 celldm(3)= 0.762302 celldm(4)= 0.366091 celldm(5)= 0.402107 celldm(6)= 0.704824 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.693473 0.697958 0.000000 ) a(3) = ( 0.306527 0.088843 0.692281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.993573 -0.315269 ) b(2) = ( 0.000000 1.432751 -0.183871 ) b(3) = ( 0.000000 0.000000 1.444501 ) PseudoPot. # 1 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 PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) Cs 9.00 132.90550 Cs( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3611252), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.7222504), wk = 0.0156250 k( 4) = ( 0.0000000 0.3581876 -0.0459678), wk = 0.0312500 k( 5) = ( 0.0000000 0.3581876 0.3151574), wk = 0.0312500 k( 6) = ( 0.0000000 0.3581876 -0.7682182), wk = 0.0312500 k( 7) = ( 0.0000000 0.3581876 -0.4070930), wk = 0.0312500 k( 8) = ( 0.0000000 -0.7163753 0.0919356), wk = 0.0156250 k( 9) = ( 0.0000000 -0.7163753 0.4530608), wk = 0.0312500 k( 10) = ( 0.0000000 -0.7163753 -0.6303149), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2483933 -0.0788174), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2483933 0.2823079), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2483933 -0.8010678), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2483933 -0.4399426), wk = 0.0312500 k( 15) = ( 0.2500000 0.1097943 -0.1247851), wk = 0.0312500 k( 16) = ( 0.2500000 0.1097943 0.2363401), wk = 0.0312500 k( 17) = ( 0.2500000 0.1097943 -0.8470356), wk = 0.0312500 k( 18) = ( 0.2500000 0.1097943 -0.4859104), wk = 0.0312500 k( 19) = ( 0.2500000 -0.9647686 0.0131182), wk = 0.0312500 k( 20) = ( 0.2500000 -0.9647686 0.3742434), wk = 0.0312500 k( 21) = ( 0.2500000 -0.9647686 -0.7091322), wk = 0.0312500 k( 22) = ( 0.2500000 -0.9647686 -0.3480070), wk = 0.0312500 k( 23) = ( 0.2500000 -0.6065810 -0.0328496), wk = 0.0312500 k( 24) = ( 0.2500000 -0.6065810 0.3282756), wk = 0.0312500 k( 25) = ( 0.2500000 -0.6065810 -0.7551000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.6065810 -0.3939748), wk = 0.0312500 k( 27) = ( -0.5000000 0.4967866 0.1576347), wk = 0.0156250 k( 28) = ( -0.5000000 0.4967866 0.5187599), wk = 0.0312500 k( 29) = ( -0.5000000 0.4967866 -0.5646157), wk = 0.0156250 k( 30) = ( -0.5000000 0.8549743 0.1116669), wk = 0.0312500 k( 31) = ( -0.5000000 0.8549743 0.4727922), wk = 0.0312500 k( 32) = ( -0.5000000 0.8549743 -0.6105835), wk = 0.0312500 k( 33) = ( -0.5000000 0.8549743 -0.2494583), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2195886 0.2495703), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2195886 0.6106955), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2195886 -0.4726801), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 230215 G-vectors FFT dimensions: ( 100, 96, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 810, 80) NL pseudopotentials 2.79 Mb ( 405, 452) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 3197) G-vector shells 0.02 Mb ( 3061) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.96 Mb ( 810, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 1.10 Mb ( 452, 2, 80) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 65.84629, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 123.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 52.7 secs total energy = -242.08024544 Ry Harris-Foulkes estimate = -242.64542892 Ry estimated scf accuracy < 0.77566998 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 5.9 total cpu time spent up to now is 95.9 secs total energy = -242.21306277 Ry Harris-Foulkes estimate = -242.49475124 Ry estimated scf accuracy < 0.51102924 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 3.3 total cpu time spent up to now is 128.6 secs total energy = -242.35167134 Ry Harris-Foulkes estimate = -242.37874419 Ry estimated scf accuracy < 0.06279762 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 5.4 total cpu time spent up to now is 164.1 secs total energy = -242.36466875 Ry Harris-Foulkes estimate = -242.36495062 Ry estimated scf accuracy < 0.00180834 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 7.7 total cpu time spent up to now is 210.1 secs total energy = -242.36519281 Ry Harris-Foulkes estimate = -242.36542817 Ry estimated scf accuracy < 0.00051761 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 243.6 secs total energy = -242.36531896 Ry Harris-Foulkes estimate = -242.36539880 Ry estimated scf accuracy < 0.00020400 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.1 total cpu time spent up to now is 273.2 secs total energy = -242.36535852 Ry Harris-Foulkes estimate = -242.36535851 Ry estimated scf accuracy < 0.00000116 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 4.4 total cpu time spent up to now is 322.3 secs total energy = -242.36536106 Ry Harris-Foulkes estimate = -242.36536103 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 2.2 total cpu time spent up to now is 354.5 secs total energy = -242.36536113 Ry Harris-Foulkes estimate = -242.36536112 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.9 total cpu time spent up to now is 393.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28795 PWs) bands (ev): -15.5033 -15.5033 -15.4644 -15.4644 -15.1892 -15.1892 -15.1327 -15.1327 -7.7065 -7.7065 -6.5118 -6.5118 -6.4053 -6.4053 -4.4982 -4.4982 -4.2339 -4.2339 -4.1830 -4.1830 -3.9443 -3.9443 -3.7239 -3.7239 -3.5910 -3.5910 -2.9995 -2.9995 -2.9084 -2.9084 -2.7556 -2.7556 -2.7271 -2.7271 -2.5926 -2.5926 -2.5404 -2.5404 -2.4365 -2.4365 -2.3829 -2.3829 0.0955 0.0955 0.2012 0.2012 1.6365 1.6365 2.5598 2.5598 3.0495 3.0495 3.2216 3.2216 3.2989 3.2989 3.5405 3.5405 3.6016 3.6016 3.6591 3.6591 4.7154 4.7154 5.3471 5.3471 6.9744 6.9744 7.2286 7.2286 7.4780 7.4780 7.5918 7.5918 7.8377 7.8377 7.8984 7.8984 8.9232 8.9234 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 0.0000 0.0000 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 0.3611 ( 28789 PWs) bands (ev): -15.4967 -15.4967 -15.4692 -15.4692 -15.1844 -15.1844 -15.1384 -15.1384 -7.7393 -7.7393 -6.4988 -6.4988 -6.4367 -6.4367 -4.4517 -4.4517 -4.2794 -4.2794 -4.1319 -4.1319 -3.9670 -3.9670 -3.6920 -3.6920 -3.5558 -3.5558 -2.9951 -2.9951 -2.8828 -2.8828 -2.7955 -2.7955 -2.6898 -2.6898 -2.6392 -2.6392 -2.4945 -2.4945 -2.4344 -2.4344 -2.3597 -2.3597 0.0960 0.0960 0.2043 0.2043 1.6794 1.6794 2.4259 2.4259 3.0433 3.0433 3.1465 3.1465 3.2139 3.2139 3.3892 3.3892 3.5963 3.5963 3.6676 3.6676 5.0043 5.0043 5.3014 5.3014 7.1191 7.1191 7.2329 7.2329 7.4740 7.4740 7.5620 7.5620 8.0621 8.0621 8.3277 8.3277 8.5645 8.5646 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 0.0000 0.0000 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 0.0000-0.7223 ( 28762 PWs) bands (ev): -15.4821 -15.4821 -15.4820 -15.4820 -15.1778 -15.1778 -15.1457 -15.1457 -7.7712 -7.7712 -6.4863 -6.4863 -6.4659 -6.4659 -4.4232 -4.4232 -4.2807 -4.2807 -4.0474 -4.0474 -4.0356 -4.0356 -3.7027 -3.7027 -3.5086 -3.5086 -2.9395 -2.9395 -2.8597 -2.8597 -2.8571 -2.8571 -2.7132 -2.7132 -2.6654 -2.6654 -2.4770 -2.4770 -2.4186 -2.4186 -2.2844 -2.2844 0.1032 0.1032 0.2064 0.2064 1.7353 1.7353 2.2311 2.2311 3.0107 3.0107 3.0863 3.0863 3.1289 3.1289 3.2881 3.2881 3.5956 3.5956 3.7029 3.7029 5.2679 5.2679 5.3413 5.3413 6.8869 6.8869 7.1652 7.1652 7.5369 7.5369 8.0156 8.0156 8.1306 8.1306 8.5221 8.5221 8.6246 8.6246 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 0.0000 0.0000 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 0.3582-0.0460 ( 28789 PWs) bands (ev): -15.4967 -15.4967 -15.4692 -15.4692 -15.1844 -15.1844 -15.1384 -15.1384 -7.7393 -7.7393 -6.4988 -6.4988 -6.4367 -6.4367 -4.4517 -4.4517 -4.2794 -4.2794 -4.1319 -4.1319 -3.9670 -3.9670 -3.6920 -3.6920 -3.5558 -3.5558 -2.9951 -2.9951 -2.8828 -2.8828 -2.7955 -2.7955 -2.6898 -2.6898 -2.6392 -2.6392 -2.4945 -2.4945 -2.4344 -2.4344 -2.3597 -2.3597 0.0960 0.0960 0.2043 0.2043 1.6794 1.6794 2.4259 2.4259 3.0433 3.0433 3.1465 3.1465 3.2139 3.2139 3.3892 3.3892 3.5963 3.5963 3.6676 3.6676 5.0043 5.0043 5.3014 5.3014 7.1191 7.1191 7.2329 7.2329 7.4740 7.4740 7.5620 7.5620 8.0621 8.0621 8.3277 8.3277 8.5645 8.5646 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 0.0000 0.0000 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 0.3582 0.3152 ( 28769 PWs) bands (ev): -15.4898 -15.4898 -15.4746 -15.4746 -15.1806 -15.1806 -15.1425 -15.1425 -7.7638 -7.7638 -6.5113 -6.5113 -6.4499 -6.4499 -4.4791 -4.4791 -4.2935 -4.2935 -4.0450 -4.0450 -3.9999 -3.9999 -3.7746 -3.7746 -3.4667 -3.4667 -2.9437 -2.9437 -2.8583 -2.8583 -2.7858 -2.7858 -2.6218 -2.6218 -2.5684 -2.5684 -2.5283 -2.5283 -2.4468 -2.4468 -2.3515 -2.3515 0.1087 0.1087 0.1465 0.1465 1.6419 1.6419 2.4512 2.4512 3.0060 3.0060 3.0594 3.0594 3.1652 3.1652 3.2693 3.2693 3.5817 3.5817 3.6288 3.6288 5.0932 5.0932 5.2835 5.2835 6.9835 6.9835 7.1819 7.1819 7.5853 7.5853 7.7942 7.7942 8.2200 8.2200 8.5502 8.5502 8.7269 8.7269 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 0.0000 0.0000 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 0.3582-0.7682 ( 28784 PWs) bands (ev): -15.4842 -15.4842 -15.4782 -15.4782 -15.1752 -15.1752 -15.1486 -15.1486 -7.7890 -7.7890 -6.5044 -6.5044 -6.4965 -6.4965 -4.4461 -4.4461 -4.2818 -4.2818 -4.0435 -4.0435 -3.9564 -3.9564 -3.7407 -3.7407 -3.4781 -3.4781 -2.9062 -2.9062 -2.8550 -2.8550 -2.8021 -2.8021 -2.6508 -2.6508 -2.5748 -2.5748 -2.5148 -2.5148 -2.4237 -2.4237 -2.3277 -2.3277 0.1384 0.1384 0.1693 0.1693 1.6384 1.6384 2.2436 2.2436 3.0098 3.0098 3.0563 3.0563 3.0917 3.0917 3.2415 3.2415 3.5587 3.5587 3.6312 3.6312 5.1129 5.1129 5.3605 5.3605 6.8433 6.8433 7.2124 7.2124 7.5284 7.5284 8.0476 8.0476 8.2721 8.2721 8.4223 8.4223 8.7218 8.7218 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 0.0000 0.0000 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 0.3582-0.4071 ( 28788 PWs) bands (ev): -15.4937 -15.4937 -15.4702 -15.4702 -15.1803 -15.1803 -15.1432 -15.1432 -7.7647 -7.7647 -6.4903 -6.4903 -6.4861 -6.4861 -4.4166 -4.4166 -4.2775 -4.2775 -4.1186 -4.1186 -3.9225 -3.9225 -3.6741 -3.6741 -3.5215 -3.5215 -2.9843 -2.9843 -2.8848 -2.8848 -2.8280 -2.8280 -2.6982 -2.6982 -2.6033 -2.6033 -2.5411 -2.5411 -2.4081 -2.4081 -2.3330 -2.3330 0.1226 0.1226 0.2241 0.2241 1.6620 1.6620 2.3067 2.3067 3.0668 3.0668 3.0912 3.0912 3.1558 3.1558 3.3349 3.3349 3.5900 3.5900 3.6291 3.6291 5.1072 5.1072 5.2594 5.2594 7.1225 7.1225 7.2309 7.2309 7.2859 7.2859 7.7080 7.7080 8.1198 8.1198 8.5625 8.5626 8.6561 8.6562 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 0.0000 0.0000 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 = 0.0000-0.7164 0.0919 ( 28762 PWs) bands (ev): -15.4821 -15.4821 -15.4820 -15.4820 -15.1778 -15.1778 -15.1457 -15.1457 -7.7712 -7.7712 -6.4863 -6.4863 -6.4659 -6.4659 -4.4232 -4.4232 -4.2807 -4.2807 -4.0474 -4.0474 -4.0356 -4.0356 -3.7027 -3.7027 -3.5086 -3.5086 -2.9395 -2.9395 -2.8597 -2.8597 -2.8571 -2.8571 -2.7132 -2.7132 -2.6654 -2.6654 -2.4770 -2.4770 -2.4186 -2.4186 -2.2844 -2.2844 0.1032 0.1032 0.2064 0.2064 1.7353 1.7353 2.2311 2.2311 3.0107 3.0107 3.0863 3.0863 3.1289 3.1289 3.2881 3.2881 3.5956 3.5956 3.7029 3.7029 5.2679 5.2679 5.3413 5.3413 6.8869 6.8869 7.1652 7.1652 7.5369 7.5369 8.0156 8.0156 8.1306 8.1306 8.5221 8.5221 8.6246 8.6246 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 0.0000 0.0000 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 = 0.0000-0.7164 0.4531 ( 28784 PWs) bands (ev): -15.4842 -15.4842 -15.4782 -15.4782 -15.1752 -15.1752 -15.1486 -15.1486 -7.7890 -7.7890 -6.5044 -6.5044 -6.4965 -6.4965 -4.4461 -4.4461 -4.2818 -4.2818 -4.0435 -4.0435 -3.9564 -3.9564 -3.7407 -3.7407 -3.4781 -3.4781 -2.9062 -2.9062 -2.8550 -2.8550 -2.8021 -2.8021 -2.6508 -2.6508 -2.5748 -2.5748 -2.5148 -2.5148 -2.4237 -2.4237 -2.3277 -2.3277 0.1384 0.1384 0.1693 0.1693 1.6384 1.6384 2.2436 2.2436 3.0098 3.0098 3.0563 3.0563 3.0917 3.0917 3.2415 3.2415 3.5587 3.5587 3.6312 3.6312 5.1129 5.1129 5.3605 5.3605 6.8433 6.8433 7.2124 7.2124 7.5284 7.5284 8.0476 8.0476 8.2721 8.2721 8.4223 8.4223 8.7218 8.7218 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 0.0000 0.0000 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 = 0.0000-0.7164-0.6303 ( 28738 PWs) bands (ev): -15.4847 -15.4847 -15.4761 -15.4761 -15.1720 -15.1720 -15.1522 -15.1522 -7.8065 -7.8065 -6.5352 -6.5352 -6.5131 -6.5131 -4.4766 -4.4766 -4.2502 -4.2502 -4.0260 -4.0260 -3.9228 -3.9228 -3.7674 -3.7674 -3.4601 -3.4601 -2.8946 -2.8946 -2.7925 -2.7925 -2.7888 -2.7888 -2.5637 -2.5637 -2.5355 -2.5355 -2.4782 -2.4782 -2.4565 -2.4565 -2.3677 -2.3677 0.1327 0.1327 0.1751 0.1751 1.5349 1.5349 2.2186 2.2186 2.9848 2.9848 2.9877 2.9877 3.0279 3.0279 3.3117 3.3117 3.5133 3.5133 3.5790 3.5790 4.9714 4.9714 5.4019 5.4019 6.6960 6.6960 7.3118 7.3118 7.8304 7.8304 8.1074 8.1074 8.1417 8.1417 8.6034 8.6034 8.7413 8.7413 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 0.0000 0.0000 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 = 0.2500-0.2484-0.0788 ( 28789 PWs) bands (ev): -15.4967 -15.4967 -15.4692 -15.4692 -15.1844 -15.1844 -15.1384 -15.1384 -7.7393 -7.7393 -6.4988 -6.4988 -6.4367 -6.4367 -4.4517 -4.4517 -4.2794 -4.2794 -4.1319 -4.1319 -3.9670 -3.9670 -3.6920 -3.6920 -3.5558 -3.5558 -2.9951 -2.9951 -2.8828 -2.8828 -2.7955 -2.7955 -2.6898 -2.6898 -2.6392 -2.6392 -2.4945 -2.4945 -2.4344 -2.4344 -2.3597 -2.3597 0.0960 0.0960 0.2043 0.2043 1.6794 1.6794 2.4259 2.4259 3.0433 3.0433 3.1465 3.1465 3.2139 3.2139 3.3892 3.3892 3.5963 3.5963 3.6676 3.6676 5.0043 5.0043 5.3014 5.3014 7.1191 7.1191 7.2329 7.2329 7.4740 7.4740 7.5620 7.5620 8.0621 8.0621 8.3277 8.3277 8.5646 8.5646 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 0.0000 0.0000 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 = 0.2500-0.2484 0.2823 ( 28785 PWs) bands (ev): -15.4963 -15.4963 -15.4702 -15.4702 -15.1781 -15.1781 -15.1424 -15.1424 -7.7640 -7.7640 -6.4925 -6.4925 -6.4916 -6.4916 -4.4064 -4.4064 -4.3101 -4.3101 -4.1203 -4.1203 -3.9002 -3.9002 -3.6392 -3.6392 -3.5754 -3.5754 -3.0122 -3.0122 -2.9199 -2.9199 -2.8019 -2.8019 -2.7095 -2.7095 -2.6068 -2.6068 -2.4892 -2.4892 -2.3419 -2.3419 -2.3296 -2.3296 0.1052 0.1052 0.2298 0.2298 1.5636 1.5636 2.3189 2.3189 3.0356 3.0356 3.1005 3.1005 3.2883 3.2883 3.4430 3.4430 3.6096 3.6096 3.6714 3.6714 5.0131 5.0131 5.1701 5.1701 7.0473 7.0473 7.2053 7.2053 7.3325 7.3325 7.4617 7.4617 7.9312 7.9312 8.1692 8.1692 8.5419 8.5419 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 0.0000 0.0000 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 = 0.2500-0.2484-0.8011 ( 28748 PWs) bands (ev): -15.4870 -15.4870 -15.4776 -15.4776 -15.1750 -15.1750 -15.1462 -15.1462 -7.7998 -7.7998 -6.5202 -6.5202 -6.4790 -6.4790 -4.3917 -4.3917 -4.3071 -4.3071 -4.0324 -4.0324 -3.9230 -3.9230 -3.6449 -3.6449 -3.5329 -3.5329 -2.9848 -2.9848 -2.9119 -2.9119 -2.8191 -2.8191 -2.7296 -2.7296 -2.6140 -2.6140 -2.4541 -2.4541 -2.3720 -2.3720 -2.3148 -2.3148 0.1201 0.1201 0.2293 0.2293 1.6478 1.6478 2.1570 2.1570 2.9757 2.9757 3.1170 3.1170 3.1937 3.1937 3.2777 3.2777 3.6124 3.6124 3.6939 3.6939 5.0209 5.0209 5.5018 5.5018 6.7941 6.7941 7.1386 7.1386 7.3751 7.3751 7.6118 7.6118 7.9813 7.9813 8.4594 8.4594 8.5631 8.5631 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 0.0000 0.0000 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 = 0.2500-0.2484-0.4399 ( 28797 PWs) bands (ev): -15.4883 -15.4883 -15.4757 -15.4757 -15.1822 -15.1822 -15.1412 -15.1412 -7.7759 -7.7759 -6.4865 -6.4865 -6.4663 -6.4663 -4.4088 -4.4088 -4.3038 -4.3038 -4.0431 -4.0431 -3.9881 -3.9881 -3.7020 -3.7020 -3.4922 -3.4922 -2.9893 -2.9893 -2.8581 -2.8581 -2.8193 -2.8193 -2.6895 -2.6895 -2.6314 -2.6314 -2.5212 -2.5212 -2.4613 -2.4613 -2.3318 -2.3318 0.1037 0.1037 0.2047 0.2047 1.7297 1.7297 2.3681 2.3681 3.0480 3.0480 3.0731 3.0731 3.1115 3.1115 3.2528 3.2528 3.5445 3.5445 3.6962 3.6962 5.2631 5.2631 5.3121 5.3121 6.9622 6.9622 7.1149 7.1149 7.4149 7.4149 7.6861 7.6861 8.5182 8.5182 8.5857 8.5857 8.7648 8.7648 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 0.0000 0.0000 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 = 0.2500 0.1098-0.1248 ( 28792 PWs) bands (ev): -15.5005 -15.5005 -15.4644 -15.4644 -15.1924 -15.1924 -15.1328 -15.1328 -7.7192 -7.7192 -6.4827 -6.4827 -6.4203 -6.4203 -4.4298 -4.4298 -4.2399 -4.2399 -4.1698 -4.1698 -3.9464 -3.9464 -3.6460 -3.6460 -3.5865 -3.5865 -2.9971 -2.9971 -2.8714 -2.8714 -2.8337 -2.8337 -2.7279 -2.7279 -2.6336 -2.6336 -2.5818 -2.5818 -2.5423 -2.5423 -2.4372 -2.4372 0.1012 0.1012 0.2607 0.2607 1.7774 1.7774 2.5338 2.5338 2.9997 2.9997 3.0806 3.0806 3.3646 3.3646 3.4360 3.4360 3.5564 3.5564 3.6546 3.6546 4.9958 4.9958 5.4398 5.4398 6.9284 6.9284 7.4974 7.4974 7.5397 7.5397 7.6178 7.6178 8.0045 8.0045 8.3901 8.3901 8.6121 8.6121 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 0.0000 0.0000 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 = 0.2500 0.1098 0.2363 ( 28789 PWs) bands (ev): -15.4967 -15.4967 -15.4692 -15.4692 -15.1844 -15.1844 -15.1384 -15.1384 -7.7393 -7.7393 -6.4988 -6.4988 -6.4367 -6.4367 -4.4517 -4.4517 -4.2794 -4.2794 -4.1319 -4.1319 -3.9670 -3.9670 -3.6920 -3.6920 -3.5558 -3.5558 -2.9951 -2.9951 -2.8828 -2.8828 -2.7955 -2.7955 -2.6898 -2.6898 -2.6392 -2.6392 -2.4945 -2.4945 -2.4344 -2.4344 -2.3597 -2.3597 0.0960 0.0960 0.2043 0.2043 1.6794 1.6794 2.4259 2.4259 3.0433 3.0433 3.1465 3.1465 3.2139 3.2139 3.3892 3.3892 3.5963 3.5963 3.6676 3.6676 5.0043 5.0043 5.3014 5.3014 7.1191 7.1191 7.2329 7.2329 7.4740 7.4740 7.5620 7.5620 8.0621 8.0621 8.3277 8.3277 8.5645 8.5645 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 0.0000 0.0000 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 = 0.2500 0.1098-0.8470 ( 28764 PWs) bands (ev): -15.4833 -15.4833 -15.4807 -15.4807 -15.1779 -15.1779 -15.1457 -15.1457 -7.7712 -7.7712 -6.4861 -6.4861 -6.4661 -6.4661 -4.4151 -4.4151 -4.2980 -4.2980 -4.0550 -4.0550 -4.0154 -4.0154 -3.7037 -3.7037 -3.5124 -3.5124 -2.9227 -2.9227 -2.8837 -2.8837 -2.8221 -2.8221 -2.7511 -2.7511 -2.6604 -2.6604 -2.4922 -2.4922 -2.3928 -2.3928 -2.2884 -2.2884 0.1034 0.1034 0.2053 0.2053 1.7268 1.7268 2.2507 2.2507 3.0055 3.0055 3.0592 3.0592 3.1564 3.1564 3.2770 3.2770 3.6187 3.6187 3.6855 3.6855 5.2762 5.2762 5.3211 5.3211 6.9045 6.9045 7.2985 7.2985 7.3625 7.3625 8.0983 8.0983 8.1470 8.1470 8.4635 8.4635 8.7976 8.7976 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 0.0000 0.0000 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 = 0.2500 0.1098-0.4859 ( 28796 PWs) bands (ev): -15.4932 -15.4932 -15.4698 -15.4698 -15.1880 -15.1880 -15.1381 -15.1381 -7.7518 -7.7518 -6.4698 -6.4698 -6.4503 -6.4503 -4.3917 -4.3917 -4.2580 -4.2580 -4.1209 -4.1209 -3.9772 -3.9772 -3.6341 -3.6341 -3.5350 -3.5350 -2.9851 -2.9851 -2.8846 -2.8846 -2.8323 -2.8323 -2.7583 -2.7583 -2.6886 -2.6886 -2.5827 -2.5827 -2.4786 -2.4786 -2.3647 -2.3647 0.1062 0.1062 0.2573 0.2573 1.8458 1.8458 2.3913 2.3913 2.9365 2.9365 3.0850 3.0850 3.2104 3.2104 3.3281 3.3281 3.5529 3.5529 3.6647 3.6647 5.2777 5.2777 5.4020 5.4020 7.0970 7.0970 7.1968 7.1968 7.4315 7.4315 7.8887 7.8887 8.4384 8.4384 8.6288 8.6288 8.8488 8.8489 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 0.0000 0.0000 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 = 0.2500-0.9648 0.0131 ( 28796 PWs) bands (ev): -15.4932 -15.4932 -15.4698 -15.4698 -15.1880 -15.1880 -15.1381 -15.1381 -7.7518 -7.7518 -6.4698 -6.4698 -6.4503 -6.4503 -4.3917 -4.3917 -4.2580 -4.2580 -4.1209 -4.1209 -3.9772 -3.9772 -3.6341 -3.6341 -3.5350 -3.5350 -2.9851 -2.9851 -2.8846 -2.8846 -2.8323 -2.8323 -2.7583 -2.7583 -2.6886 -2.6886 -2.5827 -2.5827 -2.4786 -2.4786 -2.3647 -2.3647 0.1062 0.1062 0.2573 0.2573 1.8458 1.8458 2.3913 2.3913 2.9365 2.9365 3.0850 3.0850 3.2104 3.2104 3.3281 3.3281 3.5529 3.5529 3.6647 3.6647 5.2777 5.2777 5.4020 5.4020 7.0970 7.0970 7.1968 7.1968 7.4315 7.4315 7.8887 7.8887 8.4384 8.4384 8.6288 8.6288 8.8489 8.8489 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 0.0000 0.0000 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 = 0.2500-0.9648 0.3742 ( 28797 PWs) bands (ev): -15.4883 -15.4883 -15.4757 -15.4757 -15.1822 -15.1822 -15.1412 -15.1412 -7.7759 -7.7759 -6.4865 -6.4865 -6.4663 -6.4663 -4.4088 -4.4088 -4.3038 -4.3038 -4.0431 -4.0431 -3.9881 -3.9881 -3.7020 -3.7020 -3.4922 -3.4922 -2.9893 -2.9893 -2.8581 -2.8581 -2.8193 -2.8193 -2.6895 -2.6895 -2.6314 -2.6314 -2.5212 -2.5212 -2.4613 -2.4613 -2.3318 -2.3318 0.1037 0.1037 0.2047 0.2047 1.7297 1.7297 2.3681 2.3681 3.0480 3.0480 3.0731 3.0731 3.1115 3.1115 3.2528 3.2528 3.5445 3.5445 3.6962 3.6962 5.2631 5.2631 5.3121 5.3121 6.9622 6.9622 7.1149 7.1149 7.4149 7.4149 7.6861 7.6861 8.5182 8.5182 8.5857 8.5857 8.7648 8.7648 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 0.0000 0.0000 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 = 0.2500-0.9648-0.7091 ( 28784 PWs) bands (ev): -15.4842 -15.4842 -15.4782 -15.4782 -15.1752 -15.1752 -15.1486 -15.1486 -7.7890 -7.7890 -6.5044 -6.5044 -6.4965 -6.4965 -4.4461 -4.4461 -4.2818 -4.2818 -4.0435 -4.0435 -3.9564 -3.9564 -3.7407 -3.7407 -3.4781 -3.4781 -2.9062 -2.9062 -2.8550 -2.8550 -2.8021 -2.8021 -2.6508 -2.6508 -2.5748 -2.5748 -2.5148 -2.5148 -2.4237 -2.4237 -2.3277 -2.3277 0.1384 0.1384 0.1693 0.1693 1.6384 1.6384 2.2436 2.2436 3.0098 3.0098 3.0563 3.0563 3.0917 3.0917 3.2415 3.2415 3.5587 3.5587 3.6312 3.6312 5.1129 5.1129 5.3605 5.3605 6.8433 6.8433 7.2124 7.2124 7.5284 7.5284 8.0476 8.0476 8.2721 8.2721 8.4223 8.4223 8.7218 8.7218 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 0.0000 0.0000 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 = 0.2500-0.9648-0.3480 ( 28796 PWs) bands (ev): -15.4911 -15.4911 -15.4703 -15.4703 -15.1826 -15.1826 -15.1439 -15.1439 -7.7654 -7.7654 -6.4866 -6.4866 -6.4823 -6.4823 -4.4188 -4.4188 -4.2503 -4.2503 -4.1197 -4.1197 -3.9382 -3.9382 -3.6773 -3.6773 -3.5262 -3.5262 -2.9242 -2.9242 -2.8597 -2.8597 -2.7791 -2.7791 -2.7198 -2.7198 -2.6347 -2.6347 -2.5888 -2.5888 -2.4765 -2.4765 -2.3467 -2.3467 0.1403 0.1403 0.2189 0.2189 1.7638 1.7638 2.3112 2.3112 2.9478 2.9478 3.1165 3.1165 3.1541 3.1541 3.2526 3.2526 3.5032 3.5032 3.6101 3.6101 5.2041 5.2041 5.3220 5.3220 7.0006 7.0006 7.1713 7.1713 7.6595 7.6595 8.0681 8.0681 8.5970 8.5970 8.6327 8.6327 8.6694 8.6694 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 0.0000 0.0000 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 = 0.2500-0.6066-0.0328 ( 28764 PWs) bands (ev): -15.4833 -15.4833 -15.4807 -15.4807 -15.1779 -15.1779 -15.1457 -15.1457 -7.7712 -7.7712 -6.4861 -6.4861 -6.4661 -6.4661 -4.4151 -4.4151 -4.2980 -4.2980 -4.0550 -4.0550 -4.0154 -4.0154 -3.7037 -3.7037 -3.5124 -3.5124 -2.9227 -2.9227 -2.8837 -2.8837 -2.8221 -2.8221 -2.7511 -2.7511 -2.6604 -2.6604 -2.4922 -2.4922 -2.3928 -2.3928 -2.2884 -2.2884 0.1034 0.1034 0.2053 0.2053 1.7268 1.7268 2.2507 2.2507 3.0055 3.0055 3.0592 3.0592 3.1564 3.1564 3.2770 3.2770 3.6187 3.6187 3.6855 3.6855 5.2762 5.2762 5.3211 5.3211 6.9045 6.9045 7.2985 7.2985 7.3625 7.3625 8.0983 8.0983 8.1470 8.1470 8.4635 8.4635 8.7976 8.7976 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 0.0000 0.0000 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 = 0.2500-0.6066 0.3283 ( 28748 PWs) bands (ev): -15.4870 -15.4870 -15.4776 -15.4776 -15.1750 -15.1750 -15.1462 -15.1462 -7.7998 -7.7998 -6.5202 -6.5202 -6.4790 -6.4790 -4.3917 -4.3917 -4.3071 -4.3071 -4.0324 -4.0324 -3.9230 -3.9230 -3.6449 -3.6449 -3.5329 -3.5329 -2.9848 -2.9848 -2.9119 -2.9119 -2.8191 -2.8191 -2.7296 -2.7296 -2.6140 -2.6140 -2.4541 -2.4541 -2.3720 -2.3720 -2.3148 -2.3148 0.1201 0.1201 0.2293 0.2293 1.6478 1.6478 2.1570 2.1570 2.9757 2.9757 3.1170 3.1170 3.1937 3.1937 3.2777 3.2777 3.6124 3.6124 3.6939 3.6939 5.0209 5.0209 5.5018 5.5018 6.7941 6.7941 7.1386 7.1386 7.3751 7.3751 7.6118 7.6118 7.9813 7.9813 8.4594 8.4594 8.5631 8.5631 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 0.0000 0.0000 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 = 0.2500-0.6066-0.7551 ( 28746 PWs) bands (ev): -15.4869 -15.4869 -15.4760 -15.4760 -15.1720 -15.1720 -15.1495 -15.1495 -7.8171 -7.8171 -6.5531 -6.5531 -6.4930 -6.4930 -4.4204 -4.4204 -4.3082 -4.3082 -3.9434 -3.9434 -3.9259 -3.9259 -3.6901 -3.6901 -3.5227 -3.5227 -2.9474 -2.9474 -2.8441 -2.8441 -2.7978 -2.7978 -2.6374 -2.6374 -2.5241 -2.5241 -2.4785 -2.4785 -2.4315 -2.4315 -2.3493 -2.3493 0.1574 0.1574 0.1980 0.1980 1.5939 1.5939 2.0756 2.0756 2.9726 2.9726 3.0767 3.0767 3.1055 3.1055 3.3016 3.3016 3.5809 3.5809 3.6377 3.6377 4.8875 4.8875 5.5562 5.5562 6.9375 6.9375 7.0200 7.0200 7.3729 7.3729 7.6923 7.6923 8.1604 8.1604 8.1977 8.1977 8.3315 8.3315 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 0.0000 0.0000 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 = 0.2500-0.6066-0.3940 ( 28784 PWs) bands (ev): -15.4842 -15.4842 -15.4782 -15.4782 -15.1752 -15.1752 -15.1486 -15.1486 -7.7890 -7.7890 -6.5044 -6.5044 -6.4965 -6.4965 -4.4461 -4.4461 -4.2818 -4.2818 -4.0435 -4.0435 -3.9564 -3.9564 -3.7407 -3.7407 -3.4781 -3.4781 -2.9062 -2.9062 -2.8550 -2.8550 -2.8021 -2.8021 -2.6508 -2.6508 -2.5748 -2.5748 -2.5148 -2.5148 -2.4237 -2.4237 -2.3277 -2.3277 0.1384 0.1384 0.1693 0.1693 1.6384 1.6384 2.2436 2.2436 3.0098 3.0098 3.0563 3.0563 3.0917 3.0917 3.2415 3.2415 3.5587 3.5587 3.6312 3.6312 5.1129 5.1129 5.3605 5.3605 6.8433 6.8433 7.2124 7.2124 7.5284 7.5284 8.0476 8.0476 8.2721 8.2721 8.4223 8.4223 8.7218 8.7218 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 0.0000 0.0000 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 =-0.5000 0.4968 0.1576 ( 28762 PWs) bands (ev): -15.4821 -15.4821 -15.4820 -15.4820 -15.1778 -15.1778 -15.1457 -15.1457 -7.7712 -7.7712 -6.4863 -6.4863 -6.4659 -6.4659 -4.4232 -4.4232 -4.2807 -4.2807 -4.0474 -4.0474 -4.0356 -4.0356 -3.7027 -3.7027 -3.5086 -3.5086 -2.9395 -2.9395 -2.8597 -2.8597 -2.8571 -2.8571 -2.7132 -2.7132 -2.6654 -2.6654 -2.4770 -2.4770 -2.4186 -2.4186 -2.2844 -2.2844 0.1032 0.1032 0.2064 0.2064 1.7353 1.7353 2.2311 2.2311 3.0107 3.0107 3.0863 3.0863 3.1289 3.1289 3.2881 3.2881 3.5956 3.5956 3.7029 3.7029 5.2679 5.2679 5.3413 5.3413 6.8869 6.8869 7.1652 7.1652 7.5369 7.5369 8.0156 8.0156 8.1306 8.1306 8.5221 8.5221 8.6246 8.6246 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 0.0000 0.0000 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 =-0.5000 0.4968 0.5188 ( 28748 PWs) bands (ev): -15.4870 -15.4870 -15.4776 -15.4776 -15.1750 -15.1750 -15.1462 -15.1462 -7.7998 -7.7998 -6.5202 -6.5202 -6.4790 -6.4790 -4.3917 -4.3917 -4.3071 -4.3071 -4.0324 -4.0324 -3.9230 -3.9230 -3.6449 -3.6449 -3.5329 -3.5329 -2.9848 -2.9848 -2.9119 -2.9119 -2.8191 -2.8191 -2.7296 -2.7296 -2.6140 -2.6140 -2.4541 -2.4541 -2.3720 -2.3720 -2.3148 -2.3148 0.1201 0.1201 0.2293 0.2293 1.6478 1.6478 2.1570 2.1570 2.9757 2.9757 3.1170 3.1170 3.1937 3.1937 3.2777 3.2777 3.6124 3.6124 3.6939 3.6939 5.0209 5.0209 5.5018 5.5018 6.7941 6.7941 7.1386 7.1386 7.3751 7.3751 7.6118 7.6118 7.9813 7.9813 8.4594 8.4594 8.5631 8.5631 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 0.0000 0.0000 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 =-0.5000 0.4968-0.5646 ( 28746 PWs) bands (ev): -15.4892 -15.4892 -15.4760 -15.4760 -15.1719 -15.1719 -15.1469 -15.1469 -7.8274 -7.8274 -6.5713 -6.5713 -6.4721 -6.4721 -4.4067 -4.4067 -4.2912 -4.2912 -3.9170 -3.9170 -3.8963 -3.8963 -3.6407 -3.6407 -3.5325 -3.5325 -2.9735 -2.9735 -2.9553 -2.9553 -2.7792 -2.7792 -2.7787 -2.7787 -2.5112 -2.5112 -2.4524 -2.4524 -2.4150 -2.4150 -2.3058 -2.3058 0.1436 0.1436 0.2568 0.2568 1.6459 1.6459 1.9561 1.9561 2.9228 2.9228 3.1834 3.1834 3.2007 3.2007 3.3104 3.3104 3.6021 3.6021 3.7325 3.7325 4.8083 4.8083 5.7149 5.7149 6.5581 6.5581 7.2241 7.2241 7.3586 7.3586 7.4597 7.4597 7.9338 7.9338 8.1611 8.1611 8.2565 8.2565 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 0.0000 0.0000 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 =-0.5000 0.8550 0.1117 ( 28796 PWs) bands (ev): -15.4932 -15.4932 -15.4698 -15.4698 -15.1880 -15.1880 -15.1381 -15.1381 -7.7518 -7.7518 -6.4698 -6.4698 -6.4503 -6.4503 -4.3917 -4.3917 -4.2580 -4.2580 -4.1209 -4.1209 -3.9772 -3.9772 -3.6341 -3.6341 -3.5350 -3.5350 -2.9851 -2.9851 -2.8846 -2.8846 -2.8323 -2.8323 -2.7583 -2.7583 -2.6886 -2.6886 -2.5827 -2.5827 -2.4786 -2.4786 -2.3647 -2.3647 0.1062 0.1062 0.2573 0.2573 1.8458 1.8458 2.3913 2.3913 2.9365 2.9365 3.0850 3.0850 3.2104 3.2104 3.3281 3.3281 3.5529 3.5529 3.6647 3.6647 5.2777 5.2777 5.4020 5.4020 7.0970 7.0970 7.1968 7.1968 7.4315 7.4315 7.8887 7.8887 8.4384 8.4384 8.6288 8.6288 8.8489 8.8489 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 0.0000 0.0000 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 =-0.5000 0.8550 0.4728 ( 28788 PWs) bands (ev): -15.4937 -15.4937 -15.4702 -15.4702 -15.1803 -15.1803 -15.1432 -15.1432 -7.7647 -7.7647 -6.4903 -6.4903 -6.4861 -6.4861 -4.4166 -4.4166 -4.2775 -4.2775 -4.1186 -4.1186 -3.9225 -3.9225 -3.6741 -3.6741 -3.5215 -3.5215 -2.9843 -2.9843 -2.8848 -2.8848 -2.8280 -2.8280 -2.6982 -2.6982 -2.6033 -2.6033 -2.5411 -2.5411 -2.4081 -2.4081 -2.3330 -2.3330 0.1226 0.1226 0.2241 0.2241 1.6620 1.6620 2.3067 2.3067 3.0668 3.0668 3.0912 3.0912 3.1558 3.1558 3.3349 3.3349 3.5900 3.5900 3.6291 3.6291 5.1072 5.1072 5.2594 5.2594 7.1225 7.1225 7.2309 7.2309 7.2859 7.2859 7.7080 7.7080 8.1198 8.1198 8.5626 8.5626 8.6562 8.6562 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 0.0000 0.0000 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 =-0.5000 0.8550-0.6106 ( 28748 PWs) bands (ev): -15.4870 -15.4870 -15.4776 -15.4776 -15.1750 -15.1750 -15.1462 -15.1462 -7.7998 -7.7998 -6.5202 -6.5202 -6.4790 -6.4790 -4.3917 -4.3917 -4.3071 -4.3071 -4.0324 -4.0324 -3.9230 -3.9230 -3.6449 -3.6449 -3.5329 -3.5329 -2.9848 -2.9848 -2.9119 -2.9119 -2.8191 -2.8191 -2.7296 -2.7296 -2.6140 -2.6140 -2.4541 -2.4541 -2.3720 -2.3720 -2.3148 -2.3148 0.1201 0.1201 0.2293 0.2293 1.6478 1.6478 2.1570 2.1570 2.9757 2.9757 3.1170 3.1170 3.1937 3.1937 3.2777 3.2777 3.6124 3.6124 3.6939 3.6939 5.0209 5.0209 5.5018 5.5018 6.7941 6.7941 7.1386 7.1386 7.3751 7.3751 7.6118 7.6118 7.9813 7.9813 8.4594 8.4594 8.5632 8.5632 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 0.0000 0.0000 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 =-0.5000 0.8550-0.2495 ( 28770 PWs) bands (ev): -15.4868 -15.4868 -15.4769 -15.4769 -15.1839 -15.1839 -15.1399 -15.1399 -7.7875 -7.7875 -6.4824 -6.4824 -6.4614 -6.4614 -4.3753 -4.3753 -4.2635 -4.2635 -4.0581 -4.0581 -3.9655 -3.9655 -3.6100 -3.6100 -3.5087 -3.5087 -3.0202 -3.0202 -2.9422 -2.9422 -2.8626 -2.8626 -2.8017 -2.8017 -2.6088 -2.6088 -2.5224 -2.5224 -2.4634 -2.4634 -2.3100 -2.3100 0.1006 0.1006 0.2566 0.2566 1.8218 1.8218 2.3018 2.3018 3.0089 3.0089 3.0126 3.0126 3.1608 3.1608 3.2657 3.2657 3.6245 3.6245 3.6572 3.6572 5.2718 5.2718 5.5124 5.5124 6.8259 6.8259 7.2200 7.2200 7.2792 7.2792 7.8451 7.8451 8.1509 8.1509 8.6495 8.6495 8.8742 8.8742 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 0.0000 0.0000 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 =-0.5000-0.2196 0.2496 ( 28888 PWs) bands (ev): -15.4975 -15.4975 -15.4645 -15.4645 -15.1958 -15.1958 -15.1328 -15.1328 -7.7315 -7.7315 -6.4538 -6.4538 -6.4347 -6.4347 -4.3547 -4.3547 -4.2497 -4.2497 -4.1575 -4.1575 -3.9484 -3.9484 -3.5870 -3.5870 -3.5226 -3.5226 -3.0382 -3.0382 -2.8901 -2.8901 -2.8596 -2.8596 -2.7289 -2.7289 -2.7037 -2.7037 -2.6310 -2.6310 -2.5897 -2.5897 -2.5043 -2.5043 0.1083 0.1083 0.3157 0.3157 1.9607 1.9607 2.5092 2.5092 2.7568 2.7568 3.1093 3.1093 3.3582 3.3582 3.4435 3.4435 3.4971 3.4971 3.6426 3.6426 5.2685 5.2685 5.5355 5.5355 7.0142 7.0142 7.4659 7.4659 7.5581 7.5581 7.7505 7.7505 8.4707 8.4707 8.7053 8.7053 8.9550 8.9550 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 0.0000 0.0000 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 =-0.5000-0.2196 0.6107 ( 28796 PWs) bands (ev): -15.4932 -15.4932 -15.4698 -15.4698 -15.1880 -15.1880 -15.1381 -15.1381 -7.7518 -7.7518 -6.4698 -6.4698 -6.4503 -6.4503 -4.3917 -4.3917 -4.2580 -4.2580 -4.1209 -4.1209 -3.9772 -3.9772 -3.6341 -3.6341 -3.5350 -3.5350 -2.9851 -2.9851 -2.8846 -2.8846 -2.8323 -2.8323 -2.7583 -2.7583 -2.6886 -2.6886 -2.5827 -2.5827 -2.4786 -2.4786 -2.3647 -2.3647 0.1062 0.1062 0.2573 0.2573 1.8458 1.8458 2.3913 2.3913 2.9365 2.9365 3.0850 3.0850 3.2104 3.2104 3.3281 3.3281 3.5529 3.5529 3.6647 3.6647 5.2777 5.2777 5.4020 5.4020 7.0970 7.0970 7.1968 7.1968 7.4315 7.4315 7.8887 7.8887 8.4384 8.4384 8.6288 8.6288 8.8489 8.8490 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 0.0000 0.0000 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 =-0.5000-0.2196-0.4727 ( 28762 PWs) bands (ev): -15.4821 -15.4821 -15.4820 -15.4820 -15.1778 -15.1778 -15.1457 -15.1457 -7.7712 -7.7712 -6.4863 -6.4863 -6.4659 -6.4659 -4.4232 -4.4232 -4.2807 -4.2807 -4.0474 -4.0474 -4.0356 -4.0356 -3.7027 -3.7027 -3.5086 -3.5086 -2.9395 -2.9395 -2.8597 -2.8597 -2.8571 -2.8571 -2.7132 -2.7132 -2.6654 -2.6654 -2.4770 -2.4770 -2.4186 -2.4186 -2.2844 -2.2844 0.1032 0.1032 0.2064 0.2064 1.7353 1.7353 2.2312 2.2312 3.0107 3.0107 3.0863 3.0863 3.1289 3.1289 3.2881 3.2881 3.5956 3.5956 3.7029 3.7029 5.2679 5.2679 5.3413 5.3413 6.8869 6.8869 7.1652 7.1652 7.5369 7.5369 8.0156 8.0156 8.1306 8.1306 8.5221 8.5221 8.6246 8.6246 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 0.0000 0.0000 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 6.1096 ev ! total energy = -242.36536114 Ry Harris-Foulkes estimate = -242.36536114 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.33433776 Ry hartree contribution = 40.38257674 Ry xc contribution = -51.54059042 Ry ewald contribution = -196.87300969 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2P3.save init_run : 10.95s CPU 11.13s WALL ( 1 calls) electrons : 378.63s CPU 380.88s WALL ( 1 calls) Called by init_run: wfcinit : 10.02s CPU 10.13s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 330.44s CPU 332.35s WALL ( 10 calls) sum_band : 43.32s CPU 43.61s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.16s WALL ( 11 calls) newd : 5.00s CPU 5.02s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.36s CPU 1.41s WALL ( 756 calls) cegterg : 303.38s CPU 305.15s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.63s WALL ( 360 calls) addusdens : 0.57s CPU 0.58s WALL ( 10 calls) Called by *egterg: h_psi : 240.16s CPU 241.93s WALL ( 1917 calls) s_psi : 11.46s CPU 11.32s WALL ( 1917 calls) g_psi : 0.27s CPU 0.30s WALL ( 1521 calls) cdiaghg : 34.56s CPU 34.63s WALL ( 1881 calls) cegterg:over : 9.64s CPU 9.58s WALL ( 1521 calls) cegterg:upda : 8.21s CPU 8.22s WALL ( 1521 calls) cegterg:last : 3.04s CPU 3.10s WALL ( 395 calls) cdiaghg:chol : 1.50s CPU 1.50s WALL ( 1881 calls) cdiaghg:inve : 0.98s CPU 1.01s WALL ( 1881 calls) cdiaghg:para : 2.21s CPU 2.14s WALL ( 3762 calls) Called by h_psi: h_psi:vloc : 206.80s CPU 208.49s WALL ( 1917 calls) h_psi:vnl : 32.92s CPU 33.05s WALL ( 1917 calls) add_vuspsi : 18.38s CPU 18.47s WALL ( 1917 calls) General routines calbec : 19.10s CPU 19.15s WALL ( 2277 calls) fft : 0.22s CPU 0.23s WALL ( 205 calls) fftw : 229.19s CPU 231.10s WALL ( 412260 calls) Parallel routines fft_scatter : 93.19s CPU 93.92s WALL ( 412465 calls) PWSCF : 6m43.97s CPU 6m52.16s WALL This run was terminated on: 12:53: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=