Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:23:43 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 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 40 20 6 2159 755 123 Max 41 21 9 2167 775 130 Sum 1467 735 219 77895 27623 4599 bravais-lattice index = 14 lattice parameter (alat) = 7.8828 a.u. unit-cell volume = 779.5589 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 7.882841 celldm(2)= 1.000000 celldm(3)= 1.841963 celldm(4)= 0.250006 celldm(5)= 0.250006 celldm(6)= 0.426349 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.426349 0.904559 0.000000 ) a(3) = ( 0.460502 0.292040 1.759397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.471333 -0.183502 ) b(2) = ( 0.000000 1.105511 -0.183502 ) b(3) = ( 0.000000 0.000000 0.568377 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1894589), wk = 0.0185185 k( 3) = ( 0.0000000 0.1842519 -0.0305837), wk = 0.0185185 k( 4) = ( 0.0000000 0.1842519 0.1588751), wk = 0.0185185 k( 5) = ( 0.0000000 0.1842519 -0.2200426), wk = 0.0185185 k( 6) = ( 0.0000000 0.3685038 -0.0611675), wk = 0.0185185 k( 7) = ( 0.0000000 0.3685038 0.1282914), wk = 0.0185185 k( 8) = ( 0.0000000 0.3685038 -0.2506263), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5527556 0.0917512), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5527556 0.2812101), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0785556 -0.0305837), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0785556 0.1588751), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0785556 -0.2200426), wk = 0.0185185 k( 14) = ( 0.1666667 0.1056963 -0.0611675), wk = 0.0185185 k( 15) = ( 0.1666667 0.1056963 0.1282914), wk = 0.0185185 k( 16) = ( 0.1666667 0.1056963 -0.2506263), wk = 0.0185185 k( 17) = ( 0.1666667 0.2899482 -0.0917512), wk = 0.0185185 k( 18) = ( 0.1666667 0.2899482 0.0977077), wk = 0.0185185 k( 19) = ( 0.1666667 0.2899482 -0.2812101), wk = 0.0185185 k( 20) = ( 0.1666667 -0.6313112 0.0611675), wk = 0.0185185 k( 21) = ( 0.1666667 -0.6313112 0.2506263), wk = 0.0185185 k( 22) = ( 0.1666667 -0.6313112 -0.1282914), wk = 0.0185185 k( 23) = ( 0.1666667 -0.4470593 0.0305837), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4470593 0.2200426), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4470593 -0.1588751), wk = 0.0185185 k( 26) = ( 0.1666667 -0.2628075 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.2628075 0.1894589), wk = 0.0185185 k( 28) = ( 0.1666667 -0.2628075 -0.1894589), wk = 0.0185185 k( 29) = ( 0.3333333 -0.1571111 -0.0611675), wk = 0.0185185 k( 30) = ( 0.3333333 -0.1571111 0.1282914), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1571111 -0.2506263), wk = 0.0185185 k( 32) = ( 0.3333333 0.0271407 -0.0917512), wk = 0.0185185 k( 33) = ( 0.3333333 0.0271407 0.0977077), wk = 0.0185185 k( 34) = ( 0.3333333 0.0271407 -0.2812101), wk = 0.0185185 k( 35) = ( 0.3333333 0.2113926 -0.1223349), wk = 0.0185185 k( 36) = ( 0.3333333 0.2113926 0.0671240), wk = 0.0185185 k( 37) = ( 0.3333333 0.2113926 -0.3117938), wk = 0.0185185 k( 38) = ( 0.3333333 -0.7098668 0.0305837), wk = 0.0185185 k( 39) = ( 0.3333333 -0.7098668 0.2200426), wk = 0.0185185 k( 40) = ( 0.3333333 -0.7098668 -0.1588751), wk = 0.0185185 k( 41) = ( 0.3333333 -0.5256149 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.5256149 0.1894589), wk = 0.0185185 k( 43) = ( 0.3333333 -0.5256149 -0.1894589), wk = 0.0185185 k( 44) = ( 0.3333333 -0.3413630 -0.0305837), wk = 0.0185185 k( 45) = ( 0.3333333 -0.3413630 0.1588751), wk = 0.0185185 k( 46) = ( 0.3333333 -0.3413630 -0.2200426), wk = 0.0185185 k( 47) = ( -0.5000000 0.2356667 0.0917512), wk = 0.0092593 k( 48) = ( -0.5000000 0.2356667 0.2812101), wk = 0.0185185 k( 49) = ( -0.5000000 0.4199186 0.0611675), wk = 0.0185185 k( 50) = ( -0.5000000 0.4199186 0.2506263), wk = 0.0185185 k( 51) = ( -0.5000000 0.4199186 -0.1282914), wk = 0.0185185 k( 52) = ( -0.5000000 0.6041705 0.0305837), wk = 0.0185185 k( 53) = ( -0.5000000 0.6041705 0.2200426), wk = 0.0185185 k( 54) = ( -0.5000000 0.6041705 -0.1588751), wk = 0.0185185 k( 55) = ( -0.5000000 -0.3170889 0.1835024), wk = 0.0092593 k( 56) = ( -0.5000000 -0.3170889 0.3729613), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 77895 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 27623 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 202, 44) NL pseudopotentials 0.19 Mb ( 101, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2167) G-vector shells 0.02 Mb ( 2008) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 202, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 35.98464, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 9.4 secs total energy = -189.47010680 Ry Harris-Foulkes estimate = -190.65530812 Ry estimated scf accuracy < 1.64642602 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-03, avg # of iterations = 3.7 total cpu time spent up to now is 14.8 secs total energy = -189.86185479 Ry Harris-Foulkes estimate = -190.32070347 Ry estimated scf accuracy < 0.85604989 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -190.07008873 Ry Harris-Foulkes estimate = -190.07416347 Ry estimated scf accuracy < 0.01259545 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 5.3 total cpu time spent up to now is 25.0 secs total energy = -190.07484324 Ry Harris-Foulkes estimate = -190.07483960 Ry estimated scf accuracy < 0.00033142 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-07, avg # of iterations = 5.4 total cpu time spent up to now is 31.4 secs total energy = -190.07493107 Ry Harris-Foulkes estimate = -190.07494922 Ry estimated scf accuracy < 0.00003956 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 35.4 secs total energy = -190.07493737 Ry Harris-Foulkes estimate = -190.07493749 Ry estimated scf accuracy < 0.00000099 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 40.3 secs total energy = -190.07493769 Ry Harris-Foulkes estimate = -190.07493767 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 45.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3433 PWs) bands (ev): -28.5644 -28.5644 -28.5520 -28.5520 -11.4479 -11.4479 -11.3096 -11.3096 -10.4335 -10.4335 -10.1877 -10.1877 -10.1372 -10.1372 -10.1233 -10.1233 -8.0256 -8.0256 -7.5911 -7.5911 0.8337 0.8337 2.2371 2.2371 2.6605 2.6605 2.9085 2.9085 3.1813 3.1813 3.3123 3.3123 3.5989 3.5989 4.3107 4.3107 8.1286 8.1286 8.7516 8.7516 9.2100 9.2100 9.3121 9.3121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1895 ( 3452 PWs) bands (ev): -28.5613 -28.5613 -28.5551 -28.5551 -11.4113 -11.4113 -11.3420 -11.3420 -10.3847 -10.3847 -10.2647 -10.2647 -10.1308 -10.1308 -10.1256 -10.1256 -7.9069 -7.9069 -7.6911 -7.6911 1.0812 1.0812 1.7267 1.7267 2.6717 2.6717 2.9672 2.9672 3.1339 3.1339 3.4054 3.4054 3.7974 3.7974 4.2739 4.2739 8.2693 8.2693 8.7551 8.7551 9.1427 9.1427 9.4139 9.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1843-0.0306 ( 3449 PWs) bands (ev): -28.5611 -28.5611 -28.5500 -28.5500 -11.4427 -11.4427 -11.3349 -11.3349 -10.4249 -10.4249 -10.2269 -10.2269 -10.1680 -10.1680 -10.1610 -10.1610 -7.9328 -7.9328 -7.6354 -7.6354 1.0268 1.0268 2.0697 2.0697 2.3752 2.3752 2.9184 2.9184 3.0879 3.0879 3.4173 3.4173 3.6389 3.6389 4.3546 4.3546 8.5666 8.5666 8.7803 8.7803 9.2324 9.2324 9.3551 9.3551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1843 0.1589 ( 3443 PWs) bands (ev): -28.5591 -28.5591 -28.5520 -28.5520 -11.4197 -11.4197 -11.3562 -11.3562 -10.3907 -10.3907 -10.2839 -10.2839 -10.1649 -10.1649 -10.1523 -10.1523 -7.8480 -7.8480 -7.7116 -7.7116 1.1628 1.1628 1.7276 1.7276 2.5671 2.5671 2.9690 2.9690 3.1660 3.1660 3.2399 3.2399 3.7480 3.7480 4.2902 4.2902 8.2603 8.2603 8.7607 8.7607 9.4370 9.4370 9.7140 9.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1843-0.2200 ( 3444 PWs) bands (ev): -28.5576 -28.5576 -28.5535 -28.5535 -11.4105 -11.4105 -11.3647 -11.3647 -10.3808 -10.3808 -10.2908 -10.2908 -10.1660 -10.1660 -10.1564 -10.1564 -7.8589 -7.8589 -7.6979 -7.6979 1.2270 1.2270 1.5640 1.5640 2.7232 2.7232 2.9434 2.9434 3.0297 3.0297 3.3892 3.3892 3.8504 3.8504 4.1509 4.1509 8.2756 8.2756 8.7401 8.7401 9.3379 9.3379 9.6464 9.6464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3685-0.0612 ( 3446 PWs) bands (ev): -28.5543 -28.5543 -28.5461 -28.5461 -11.4398 -11.4398 -11.3885 -11.3885 -10.4102 -10.4102 -10.3311 -10.3311 -10.2148 -10.2148 -10.1856 -10.1856 -7.7911 -7.7911 -7.7048 -7.7048 1.3027 1.3027 1.7484 1.7484 2.2910 2.2910 2.7842 2.7842 3.0032 3.0032 3.2538 3.2538 3.9600 3.9600 4.3032 4.3032 8.4617 8.4617 8.9372 8.9372 9.8450 9.8450 9.8696 9.8696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3685 0.1283 ( 3441 PWs) bands (ev): -28.5533 -28.5533 -28.5471 -28.5471 -11.4297 -11.4297 -11.4002 -11.4002 -10.4005 -10.4005 -10.3435 -10.3435 -10.2194 -10.2194 -10.1757 -10.1757 -7.8004 -7.8004 -7.6958 -7.6958 1.3258 1.3258 1.6407 1.6407 2.3572 2.3572 2.8425 2.8425 3.0328 3.0328 3.2101 3.2101 4.0094 4.0094 4.2325 4.2325 7.9053 7.9053 9.5140 9.5140 9.7632 9.7632 10.2979 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3685-0.2506 ( 3449 PWs) bands (ev): -28.5516 -28.5516 -28.5488 -28.5488 -11.4310 -11.4310 -11.3988 -11.3988 -10.4109 -10.4109 -10.3270 -10.3270 -10.2121 -10.2121 -10.1882 -10.1882 -7.8424 -7.8424 -7.6543 -7.6543 1.3273 1.3273 1.4976 1.4976 2.6491 2.6491 2.8384 2.8384 2.9785 2.9785 3.3348 3.3348 3.8868 3.8868 4.1036 4.1036 7.8273 7.8273 9.3912 9.3912 9.6809 9.6809 10.4974 10.4974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5528 0.0918 ( 3448 PWs) bands (ev): -28.5507 -28.5507 -28.5444 -28.5444 -11.4413 -11.4413 -11.4176 -11.4176 -10.4066 -10.4066 -10.3791 -10.3791 -10.2233 -10.2233 -10.1976 -10.1976 -7.7383 -7.7383 -7.7320 -7.7320 1.5026 1.5026 1.5095 1.5095 2.4114 2.4114 2.5577 2.5577 3.0187 3.0187 3.1586 3.1586 4.1903 4.1903 4.2164 4.2164 8.3323 8.3323 8.8331 8.8331 10.2629 10.2629 10.5247 10.5247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5528 0.2812 ( 3445 PWs) bands (ev): -28.5497 -28.5497 -28.5454 -28.5454 -11.4448 -11.4448 -11.4171 -11.4171 -10.4323 -10.4323 -10.3474 -10.3474 -10.2304 -10.2304 -10.1880 -10.1880 -7.8552 -7.8552 -7.6180 -7.6180 1.2889 1.2889 1.5561 1.5561 2.5143 2.5143 2.7668 2.7668 2.9661 2.9661 3.2713 3.2713 4.0540 4.0540 4.1520 4.1520 7.6664 7.6664 9.7940 9.7940 10.2399 10.2399 10.4925 10.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0786-0.0306 ( 3449 PWs) bands (ev): -28.5611 -28.5611 -28.5500 -28.5500 -11.4427 -11.4427 -11.3349 -11.3349 -10.4249 -10.4249 -10.2269 -10.2269 -10.1680 -10.1680 -10.1610 -10.1610 -7.9328 -7.9328 -7.6354 -7.6354 1.0268 1.0268 2.0697 2.0697 2.3752 2.3752 2.9184 2.9184 3.0879 3.0879 3.4172 3.4172 3.6389 3.6389 4.3546 4.3546 8.5666 8.5666 8.7803 8.7803 9.2324 9.2324 9.3552 9.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0786 0.1589 ( 3443 PWs) bands (ev): -28.5591 -28.5591 -28.5520 -28.5520 -11.4197 -11.4197 -11.3562 -11.3562 -10.3907 -10.3907 -10.2839 -10.2839 -10.1649 -10.1649 -10.1523 -10.1523 -7.8480 -7.8480 -7.7116 -7.7116 1.1629 1.1629 1.7276 1.7276 2.5672 2.5672 2.9689 2.9689 3.1660 3.1660 3.2399 3.2399 3.7481 3.7481 4.2902 4.2902 8.2603 8.2603 8.7606 8.7606 9.4370 9.4370 9.7140 9.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0786-0.2200 ( 3444 PWs) bands (ev): -28.5576 -28.5576 -28.5535 -28.5535 -11.4105 -11.4105 -11.3647 -11.3647 -10.3808 -10.3808 -10.2908 -10.2908 -10.1660 -10.1660 -10.1564 -10.1564 -7.8589 -7.8589 -7.6979 -7.6979 1.2269 1.2269 1.5641 1.5641 2.7232 2.7232 2.9435 2.9435 3.0297 3.0297 3.3892 3.3892 3.8504 3.8504 4.1510 4.1510 8.2755 8.2755 8.7401 8.7401 9.3379 9.3379 9.6464 9.6464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1057-0.0612 ( 3464 PWs) bands (ev): -28.5597 -28.5597 -28.5492 -28.5492 -11.4396 -11.4396 -11.3434 -11.3434 -10.4174 -10.4174 -10.2416 -10.2416 -10.1778 -10.1778 -10.1687 -10.1687 -7.9018 -7.9018 -7.6575 -7.6575 1.1219 1.1219 2.0315 2.0315 2.4575 2.4575 2.8586 2.8586 3.0977 3.0977 3.1710 3.1710 3.7668 3.7668 4.2733 4.2733 8.5134 8.5134 8.6352 8.6352 9.0648 9.0648 9.6473 9.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1057 0.1283 ( 3451 PWs) bands (ev): -28.5584 -28.5584 -28.5505 -28.5505 -11.4263 -11.4263 -11.3547 -11.3547 -10.3981 -10.3981 -10.2758 -10.2758 -10.1762 -10.1762 -10.1631 -10.1631 -7.8577 -7.8577 -7.6954 -7.6954 1.1349 1.1349 1.8677 1.8677 2.5935 2.5935 2.9700 2.9700 3.1839 3.1839 3.2006 3.2006 3.5832 3.5832 4.2413 4.2413 7.8319 7.8319 8.9171 8.9171 9.6162 9.6162 9.8331 9.8331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1057-0.2506 ( 3475 PWs) bands (ev): -28.5557 -28.5557 -28.5531 -28.5531 -11.4038 -11.4038 -11.3769 -11.3769 -10.3661 -10.3661 -10.3119 -10.3119 -10.1767 -10.1767 -10.1628 -10.1628 -7.8156 -7.8156 -7.7331 -7.7331 1.4004 1.4004 1.4745 1.4745 2.7887 2.7887 2.7939 2.7939 3.0177 3.0177 3.3148 3.3148 4.0109 4.0109 4.0174 4.0174 7.8658 7.8658 8.6407 8.6407 9.6508 9.6508 9.7970 9.7971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2899-0.0918 ( 3455 PWs) bands (ev): -28.5539 -28.5539 -28.5458 -28.5458 -11.4365 -11.4365 -11.3874 -11.3874 -10.3988 -10.3988 -10.3273 -10.3273 -10.2185 -10.2185 -10.1918 -10.1918 -7.7786 -7.7786 -7.7234 -7.7234 1.4206 1.4206 1.7346 1.7346 2.3497 2.3497 2.8388 2.8388 2.9904 2.9904 3.0924 3.0924 3.9172 3.9172 4.1912 4.1912 8.3682 8.3682 8.8938 8.8938 9.2448 9.2448 10.1229 10.1230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2899 0.0977 ( 3454 PWs) bands (ev): -28.5534 -28.5534 -28.5464 -28.5464 -11.4323 -11.4323 -11.3905 -11.3905 -10.3917 -10.3917 -10.3342 -10.3342 -10.2280 -10.2280 -10.1850 -10.1850 -7.7591 -7.7591 -7.7410 -7.7410 1.3733 1.3733 1.7899 1.7899 2.3022 2.3022 2.8568 2.8568 3.0387 3.0387 3.1136 3.1136 3.8503 3.8503 4.2306 4.2306 8.0769 8.0769 8.8421 8.8421 9.7533 9.7533 10.2620 10.2620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2899-0.2812 ( 3460 PWs) bands (ev): -28.5507 -28.5507 -28.5490 -28.5490 -11.4200 -11.4200 -11.4039 -11.4039 -10.3860 -10.3860 -10.3414 -10.3414 -10.2152 -10.2152 -10.1944 -10.1944 -7.7783 -7.7783 -7.7224 -7.7224 1.4501 1.4501 1.5401 1.5401 2.6514 2.6514 2.7621 2.7621 3.0105 3.0105 3.1820 3.1820 3.9149 3.9149 4.0378 4.0378 7.7838 7.7838 8.5926 8.5926 9.9139 9.9139 10.5621 10.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6313 0.0612 ( 3453 PWs) bands (ev): -28.5494 -28.5494 -28.5434 -28.5434 -11.4401 -11.4401 -11.4212 -11.4212 -10.3956 -10.3956 -10.3736 -10.3736 -10.2462 -10.2462 -10.2187 -10.2187 -7.7439 -7.7439 -7.7174 -7.7174 1.5115 1.5115 1.5968 1.5968 2.4110 2.4110 2.6543 2.6543 2.9609 2.9609 3.0156 3.0156 4.1106 4.1106 4.1563 4.1563 8.5579 8.5579 9.0059 9.0059 9.6784 9.6784 10.3075 10.3075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6313 0.2506 ( 3451 PWs) bands (ev): -28.5488 -28.5488 -28.5441 -28.5441 -11.4412 -11.4412 -11.4206 -11.4206 -10.4139 -10.4139 -10.3405 -10.3405 -10.2726 -10.2726 -10.2050 -10.2050 -7.8088 -7.8088 -7.6530 -7.6530 1.4578 1.4578 1.6233 1.6233 2.3398 2.3398 2.7850 2.7850 2.8974 2.8974 3.0596 3.0596 4.1090 4.1090 4.1772 4.1772 8.2237 8.2237 9.5182 9.5182 9.8190 9.8190 10.2269 10.2269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6313-0.1283 ( 3461 PWs) bands (ev): -28.5479 -28.5479 -28.5450 -28.5450 -11.4409 -11.4409 -11.4223 -11.4223 -10.4183 -10.4183 -10.3479 -10.3479 -10.2524 -10.2524 -10.2104 -10.2104 -7.7991 -7.7991 -7.6649 -7.6649 1.3989 1.3989 1.6285 1.6285 2.4832 2.4832 2.7278 2.7278 2.9849 2.9849 3.0421 3.0421 4.0238 4.0238 4.1277 4.1277 8.0023 8.0023 9.0594 9.0594 10.1965 10.1965 10.9253 10.9253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4471 0.0306 ( 3461 PWs) bands (ev): -28.5510 -28.5510 -28.5441 -28.5441 -11.4404 -11.4404 -11.4097 -11.4097 -10.3954 -10.3954 -10.3475 -10.3475 -10.2607 -10.2607 -10.2213 -10.2213 -7.7451 -7.7451 -7.7160 -7.7160 1.3013 1.3013 1.7733 1.7733 2.3882 2.3882 2.6649 2.6649 2.9465 2.9465 3.0737 3.0737 4.0593 4.0593 4.3079 4.3079 8.7395 8.7395 9.3226 9.3226 9.7306 9.7306 10.0873 10.0873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4471 0.2200 ( 3451 PWs) bands (ev): -28.5491 -28.5491 -28.5460 -28.5460 -11.4388 -11.4388 -11.4127 -11.4127 -10.4072 -10.4072 -10.3334 -10.3334 -10.2587 -10.2587 -10.2213 -10.2213 -7.7973 -7.7973 -7.6674 -7.6674 1.4084 1.4084 1.5446 1.5446 2.6181 2.6181 2.6969 2.6969 2.8759 2.8759 3.0974 3.0974 4.0436 4.0436 4.1967 4.1967 8.3364 8.3364 9.4449 9.4449 10.0673 10.0673 10.5818 10.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4471-0.1589 ( 3452 PWs) bands (ev): -28.5497 -28.5497 -28.5454 -28.5454 -11.4355 -11.4355 -11.4167 -11.4167 -10.4051 -10.4051 -10.3359 -10.3359 -10.2664 -10.2664 -10.2124 -10.2124 -7.7866 -7.7866 -7.6777 -7.6777 1.3179 1.3179 1.6439 1.6439 2.5149 2.5149 2.8335 2.8335 2.9428 2.9428 2.9875 2.9875 4.0609 4.0609 4.1811 4.1811 8.2094 8.2094 9.6317 9.6317 10.2051 10.2051 10.6129 10.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2628-0.0000 ( 3455 PWs) bands (ev): -28.5569 -28.5569 -28.5473 -28.5473 -11.4394 -11.4394 -11.3679 -11.3679 -10.4088 -10.4088 -10.2795 -10.2795 -10.2208 -10.2208 -10.1946 -10.1946 -7.8260 -7.8260 -7.6843 -7.6843 1.1854 1.1854 1.9540 1.9540 2.1764 2.1764 2.9012 2.9012 2.9511 2.9511 3.2910 3.2910 3.8875 3.8875 4.3962 4.3962 8.9669 8.9669 9.0768 9.0768 9.3363 9.3363 9.5282 9.5282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2628 0.1895 ( 3447 PWs) bands (ev): -28.5545 -28.5545 -28.5497 -28.5497 -11.4225 -11.4225 -11.3850 -11.3850 -10.3849 -10.3849 -10.3155 -10.3155 -10.2108 -10.2108 -10.1941 -10.1941 -7.7906 -7.7906 -7.7184 -7.7184 1.2837 1.2837 1.5749 1.5749 2.6233 2.6233 2.9195 2.9195 3.0044 3.0044 3.1694 3.1694 3.9049 3.9049 4.1911 4.1911 8.6313 8.6313 8.7104 8.7104 9.8662 9.8662 10.1022 10.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2628-0.1895 ( 3447 PWs) bands (ev): -28.5545 -28.5545 -28.5497 -28.5497 -11.4225 -11.4225 -11.3850 -11.3850 -10.3849 -10.3849 -10.3155 -10.3155 -10.2108 -10.2108 -10.1941 -10.1941 -7.7906 -7.7906 -7.7184 -7.7184 1.2837 1.2837 1.5749 1.5749 2.6233 2.6233 2.9196 2.9196 3.0044 3.0044 3.1694 3.1694 3.9048 3.9048 4.1911 4.1911 8.6313 8.6313 8.7104 8.7104 9.8662 9.8662 10.1022 10.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1571-0.0612 ( 3446 PWs) bands (ev): -28.5543 -28.5543 -28.5461 -28.5461 -11.4398 -11.4398 -11.3885 -11.3885 -10.4102 -10.4102 -10.3312 -10.3312 -10.2148 -10.2148 -10.1856 -10.1856 -7.7911 -7.7911 -7.7048 -7.7048 1.3027 1.3027 1.7484 1.7484 2.2910 2.2910 2.7842 2.7842 3.0032 3.0032 3.2537 3.2537 3.9600 3.9600 4.3032 4.3032 8.4616 8.4616 8.9372 8.9372 9.8449 9.8449 9.8697 9.8697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1571 0.1283 ( 3441 PWs) bands (ev): -28.5533 -28.5533 -28.5471 -28.5471 -11.4297 -11.4297 -11.4002 -11.4002 -10.4005 -10.4005 -10.3435 -10.3435 -10.2194 -10.2194 -10.1757 -10.1757 -7.8004 -7.8004 -7.6958 -7.6958 1.3258 1.3258 1.6407 1.6407 2.3572 2.3572 2.8425 2.8425 3.0328 3.0328 3.2100 3.2100 4.0094 4.0094 4.2325 4.2325 7.9053 7.9053 9.5140 9.5140 9.7632 9.7632 10.2980 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1571-0.2506 ( 3449 PWs) bands (ev): -28.5516 -28.5516 -28.5488 -28.5488 -11.4310 -11.4310 -11.3988 -11.3988 -10.4109 -10.4109 -10.3270 -10.3270 -10.2121 -10.2121 -10.1882 -10.1882 -7.8424 -7.8424 -7.6543 -7.6543 1.3272 1.3272 1.4977 1.4977 2.6490 2.6490 2.8384 2.8384 2.9786 2.9786 3.3348 3.3348 3.8867 3.8867 4.1036 4.1036 7.8273 7.8273 9.3912 9.3912 9.6809 9.6809 10.4974 10.4974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0271-0.0918 ( 3455 PWs) bands (ev): -28.5539 -28.5539 -28.5458 -28.5458 -11.4365 -11.4365 -11.3874 -11.3874 -10.3988 -10.3988 -10.3273 -10.3273 -10.2185 -10.2185 -10.1918 -10.1918 -7.7786 -7.7786 -7.7234 -7.7234 1.4206 1.4206 1.7346 1.7346 2.3497 2.3497 2.8388 2.8388 2.9904 2.9904 3.0923 3.0923 3.9172 3.9172 4.1913 4.1913 8.3683 8.3683 8.8938 8.8938 9.2448 9.2448 10.1230 10.1230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0271 0.0977 ( 3454 PWs) bands (ev): -28.5534 -28.5534 -28.5464 -28.5464 -11.4323 -11.4323 -11.3905 -11.3905 -10.3917 -10.3917 -10.3342 -10.3342 -10.2280 -10.2280 -10.1850 -10.1850 -7.7591 -7.7591 -7.7411 -7.7411 1.3734 1.3734 1.7899 1.7899 2.3023 2.3023 2.8568 2.8568 3.0387 3.0387 3.1135 3.1135 3.8502 3.8502 4.2306 4.2306 8.0769 8.0769 8.8421 8.8421 9.7533 9.7533 10.2620 10.2620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0271-0.2812 ( 3460 PWs) bands (ev): -28.5507 -28.5507 -28.5490 -28.5490 -11.4200 -11.4200 -11.4039 -11.4039 -10.3860 -10.3860 -10.3414 -10.3414 -10.2152 -10.2152 -10.1944 -10.1944 -7.7783 -7.7783 -7.7224 -7.7224 1.4502 1.4502 1.5401 1.5401 2.6515 2.6515 2.7621 2.7621 3.0105 3.0105 3.1819 3.1819 3.9149 3.9149 4.0378 4.0378 7.7838 7.7838 8.5926 8.5926 9.9139 9.9139 10.5621 10.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2114-0.1223 ( 3469 PWs) bands (ev): -28.5503 -28.5503 -28.5434 -28.5434 -11.4343 -11.4343 -11.4156 -11.4156 -10.3860 -10.3860 -10.3710 -10.3710 -10.2369 -10.2369 -10.2003 -10.2003 -7.7996 -7.7996 -7.6840 -7.6840 1.5765 1.5765 1.7203 1.7203 2.2534 2.2534 2.7919 2.7919 2.8798 2.8798 3.0938 3.0938 4.0329 4.0329 4.0552 4.0552 7.4215 7.4215 9.4318 9.4318 9.7428 9.7428 10.2512 10.2512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2114 0.0671 ( 3473 PWs) bands (ev): -28.5499 -28.5499 -28.5438 -28.5438 -11.4379 -11.4379 -11.4081 -11.4081 -10.3885 -10.3885 -10.3601 -10.3601 -10.2493 -10.2493 -10.2044 -10.2044 -7.7511 -7.7511 -7.7282 -7.7282 1.5045 1.5045 1.8381 1.8381 2.2203 2.2203 2.7421 2.7421 2.9858 2.9858 3.0359 3.0359 3.9011 3.9011 4.1675 4.1675 7.9211 7.9211 8.5417 8.5417 9.7888 9.7888 10.4313 10.4313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2114-0.3118 ( 3475 PWs) bands (ev): -28.5472 -28.5472 -28.5465 -28.5465 -11.4320 -11.4320 -11.4164 -11.4164 -10.3988 -10.3988 -10.3569 -10.3569 -10.2264 -10.2264 -10.2145 -10.2145 -7.7894 -7.7894 -7.6932 -7.6932 1.3768 1.3768 1.7746 1.7746 2.5983 2.5983 2.6189 2.6189 3.0778 3.0778 3.1573 3.1573 3.7071 3.7071 4.0966 4.0966 7.1477 7.1477 9.2118 9.2118 10.3944 10.3944 10.6553 10.7219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7099 0.0306 ( 3467 PWs) bands (ev): -28.5469 -28.5469 -28.5415 -28.5415 -11.4432 -11.4432 -11.4340 -11.4340 -10.4165 -10.4165 -10.3618 -10.3618 -10.2631 -10.2631 -10.2212 -10.2212 -7.8187 -7.8187 -7.6388 -7.6388 1.4835 1.4835 1.8457 1.8457 2.2004 2.2004 2.7486 2.7486 2.9247 2.9247 2.9806 2.9806 3.9534 3.9534 4.1494 4.1494 7.4702 7.4702 9.6978 9.6978 10.1084 10.1084 10.5107 10.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7099 0.2200 ( 3477 PWs) bands (ev): -28.5462 -28.5462 -28.5422 -28.5422 -11.4420 -11.4420 -11.4316 -11.4316 -10.4047 -10.4047 -10.3608 -10.3608 -10.2792 -10.2792 -10.2263 -10.2263 -7.7781 -7.7781 -7.6749 -7.6749 1.6648 1.6648 1.6905 1.6905 2.2129 2.2129 2.6730 2.6730 2.9111 2.9111 2.9276 2.9276 4.0745 4.0745 4.1301 4.1301 8.3061 8.3061 8.6131 8.6131 9.7864 9.7864 10.5710 10.5710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7099-0.1589 ( 3478 PWs) bands (ev): -28.5450 -28.5450 -28.5434 -28.5434 -11.4440 -11.4440 -11.4312 -11.4312 -10.4103 -10.4103 -10.3695 -10.3695 -10.2523 -10.2523 -10.2350 -10.2350 -7.7671 -7.7671 -7.6891 -7.6891 1.4889 1.4889 1.8320 1.8320 2.3436 2.3436 2.5893 2.5893 2.9150 2.9150 3.0172 3.0172 3.9301 3.9301 4.1620 4.1620 7.5823 7.5823 9.3485 9.3485 10.0673 10.0673 10.5831 10.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5256-0.0000 ( 3476 PWs) bands (ev): -28.5472 -28.5472 -28.5418 -28.5418 -11.4434 -11.4434 -11.4293 -11.4293 -10.3990 -10.3990 -10.3534 -10.3534 -10.2878 -10.2878 -10.2480 -10.2480 -7.7602 -7.7602 -7.6816 -7.6816 1.4160 1.4160 1.8399 1.8399 2.3314 2.3314 2.6609 2.6609 2.8270 2.8270 2.9555 2.9555 4.0291 4.0291 4.2452 4.2452 8.4303 8.4303 9.6533 9.6533 9.7666 9.7666 10.4860 10.4861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5256 0.1895 ( 3472 PWs) bands (ev): -28.5459 -28.5459 -28.5432 -28.5432 -11.4429 -11.4429 -11.4295 -11.4295 -10.3991 -10.3991 -10.3515 -10.3515 -10.2851 -10.2851 -10.2530 -10.2530 -7.7420 -7.7420 -7.7005 -7.7005 1.5008 1.5008 1.7046 1.7046 2.4523 2.4523 2.6458 2.6458 2.8304 2.8304 2.8820 2.8820 4.0873 4.0873 4.1954 4.1954 8.7447 8.7447 9.3534 9.3534 9.7487 9.7487 10.4419 10.4419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5256-0.1895 ( 3472 PWs) bands (ev): -28.5459 -28.5459 -28.5432 -28.5432 -11.4429 -11.4429 -11.4295 -11.4295 -10.3991 -10.3991 -10.3515 -10.3515 -10.2851 -10.2851 -10.2530 -10.2530 -7.7420 -7.7420 -7.7005 -7.7005 1.5008 1.5008 1.7046 1.7046 2.4523 2.4523 2.6458 2.6458 2.8304 2.8304 2.8820 2.8820 4.0873 4.0873 4.1954 4.1954 8.7447 8.7447 9.3534 9.3534 9.7487 9.7487 10.4419 10.4419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3414-0.0306 ( 3461 PWs) bands (ev): -28.5510 -28.5510 -28.5441 -28.5441 -11.4404 -11.4404 -11.4097 -11.4097 -10.3954 -10.3954 -10.3475 -10.3475 -10.2607 -10.2607 -10.2213 -10.2213 -7.7451 -7.7451 -7.7160 -7.7160 1.3013 1.3013 1.7733 1.7733 2.3882 2.3882 2.6649 2.6649 2.9465 2.9465 3.0736 3.0736 4.0593 4.0593 4.3079 4.3079 8.7395 8.7395 9.3226 9.3226 9.7306 9.7306 10.0873 10.0873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3414 0.1589 ( 3452 PWs) bands (ev): -28.5497 -28.5497 -28.5454 -28.5454 -11.4355 -11.4355 -11.4167 -11.4167 -10.4051 -10.4051 -10.3359 -10.3359 -10.2664 -10.2664 -10.2124 -10.2124 -7.7866 -7.7866 -7.6777 -7.6777 1.3179 1.3179 1.6439 1.6439 2.5149 2.5149 2.8335 2.8335 2.9429 2.9429 2.9874 2.9874 4.0609 4.0609 4.1811 4.1811 8.2094 8.2094 9.6318 9.6318 10.2051 10.2051 10.6129 10.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3414-0.2200 ( 3451 PWs) bands (ev): -28.5491 -28.5491 -28.5460 -28.5460 -11.4388 -11.4388 -11.4127 -11.4127 -10.4072 -10.4072 -10.3334 -10.3334 -10.2587 -10.2587 -10.2213 -10.2213 -7.7973 -7.7973 -7.6674 -7.6674 1.4083 1.4083 1.5447 1.5447 2.6181 2.6181 2.6970 2.6970 2.8760 2.8760 3.0974 3.0974 4.0436 4.0436 4.1967 4.1967 8.3363 8.3363 9.4449 9.4449 10.0673 10.0673 10.5817 10.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2357 0.0918 ( 3448 PWs) bands (ev): -28.5507 -28.5507 -28.5444 -28.5444 -11.4413 -11.4413 -11.4176 -11.4176 -10.4066 -10.4066 -10.3791 -10.3791 -10.2233 -10.2233 -10.1976 -10.1976 -7.7382 -7.7382 -7.7322 -7.7322 1.5027 1.5027 1.5094 1.5094 2.4115 2.4115 2.5576 2.5576 3.0189 3.0189 3.1584 3.1584 4.1904 4.1904 4.2163 4.2163 8.3322 8.3322 8.8331 8.8331 10.2630 10.2630 10.5247 10.5247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2357 0.2812 ( 3445 PWs) bands (ev): -28.5497 -28.5497 -28.5454 -28.5454 -11.4448 -11.4448 -11.4171 -11.4171 -10.4323 -10.4323 -10.3474 -10.3474 -10.2304 -10.2304 -10.1880 -10.1880 -7.8552 -7.8552 -7.6180 -7.6180 1.2889 1.2889 1.5561 1.5561 2.5142 2.5142 2.7669 2.7669 2.9662 2.9662 3.2713 3.2713 4.0539 4.0539 4.1521 4.1521 7.6663 7.6663 9.7940 9.7940 10.2399 10.2399 10.4925 10.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199 0.0612 ( 3453 PWs) bands (ev): -28.5494 -28.5494 -28.5434 -28.5434 -11.4401 -11.4401 -11.4212 -11.4212 -10.3956 -10.3956 -10.3736 -10.3736 -10.2462 -10.2462 -10.2187 -10.2187 -7.7439 -7.7439 -7.7174 -7.7174 1.5115 1.5115 1.5967 1.5967 2.4111 2.4111 2.6543 2.6543 2.9610 2.9610 3.0155 3.0155 4.1105 4.1105 4.1563 4.1563 8.5579 8.5579 9.0059 9.0059 9.6784 9.6784 10.3075 10.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199 0.2506 ( 3451 PWs) bands (ev): -28.5488 -28.5488 -28.5441 -28.5441 -11.4412 -11.4412 -11.4206 -11.4206 -10.4139 -10.4139 -10.3405 -10.3405 -10.2726 -10.2726 -10.2050 -10.2050 -7.8088 -7.8088 -7.6530 -7.6530 1.4578 1.4578 1.6234 1.6234 2.3398 2.3398 2.7850 2.7850 2.8975 2.8975 3.0595 3.0595 4.1089 4.1089 4.1773 4.1773 8.2237 8.2237 9.5182 9.5182 9.8190 9.8190 10.2269 10.2269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4199-0.1283 ( 3461 PWs) bands (ev): -28.5479 -28.5479 -28.5450 -28.5450 -11.4409 -11.4409 -11.4223 -11.4223 -10.4183 -10.4183 -10.3479 -10.3479 -10.2524 -10.2524 -10.2104 -10.2104 -7.7991 -7.7991 -7.6649 -7.6649 1.3989 1.3989 1.6286 1.6286 2.4832 2.4832 2.7279 2.7279 2.9849 2.9849 3.0421 3.0421 4.0237 4.0237 4.1278 4.1278 8.0023 8.0023 9.0594 9.0594 10.1965 10.1965 10.9253 10.9253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6042 0.0306 ( 3467 PWs) bands (ev): -28.5469 -28.5469 -28.5415 -28.5415 -11.4432 -11.4432 -11.4340 -11.4340 -10.4165 -10.4165 -10.3618 -10.3618 -10.2631 -10.2631 -10.2212 -10.2212 -7.8187 -7.8187 -7.6388 -7.6388 1.4835 1.4835 1.8457 1.8457 2.2004 2.2004 2.7486 2.7486 2.9247 2.9247 2.9806 2.9806 3.9534 3.9534 4.1494 4.1494 7.4702 7.4702 9.6978 9.6978 10.1085 10.1085 10.5107 10.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6042 0.2200 ( 3477 PWs) bands (ev): -28.5462 -28.5462 -28.5422 -28.5422 -11.4420 -11.4420 -11.4316 -11.4316 -10.4047 -10.4047 -10.3608 -10.3608 -10.2792 -10.2792 -10.2263 -10.2263 -7.7781 -7.7781 -7.6749 -7.6749 1.6649 1.6649 1.6905 1.6905 2.2129 2.2129 2.6731 2.6731 2.9111 2.9111 2.9275 2.9275 4.0744 4.0744 4.1301 4.1301 8.3061 8.3061 8.6131 8.6131 9.7864 9.7864 10.5710 10.5710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6042-0.1589 ( 3478 PWs) bands (ev): -28.5450 -28.5450 -28.5434 -28.5434 -11.4440 -11.4440 -11.4312 -11.4312 -10.4103 -10.4103 -10.3695 -10.3695 -10.2523 -10.2523 -10.2350 -10.2350 -7.7671 -7.7671 -7.6891 -7.6891 1.4889 1.4889 1.8320 1.8320 2.3435 2.3435 2.5894 2.5894 2.9149 2.9149 3.0172 3.0172 3.9301 3.9301 4.1620 4.1620 7.5823 7.5823 9.3484 9.3484 10.0673 10.0673 10.5831 10.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3171 0.1835 ( 3468 PWs) bands (ev): -28.5456 -28.5456 -28.5406 -28.5406 -11.4554 -11.4554 -11.4355 -11.4355 -10.4412 -10.4412 -10.3627 -10.3627 -10.2460 -10.2460 -10.2129 -10.2129 -7.8750 -7.8750 -7.5871 -7.5871 1.3715 1.3715 1.9740 1.9740 2.1279 2.1279 2.7265 2.7265 3.0557 3.0557 3.1263 3.1263 3.7666 3.7666 4.1448 4.1448 6.8609 6.8609 10.1234 10.1234 10.2816 10.2816 10.7730 10.7730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3171 0.3730 ( 3470 PWs) bands (ev): -28.5443 -28.5443 -28.5418 -28.5418 -11.4479 -11.4479 -11.4380 -11.4380 -10.4220 -10.4220 -10.3766 -10.3766 -10.2511 -10.2511 -10.2261 -10.2261 -7.8001 -7.8001 -7.6564 -7.6564 1.5592 1.5592 1.8722 1.8722 2.2082 2.2082 2.5338 2.5338 2.9174 2.9174 3.0418 3.0418 3.9965 3.9965 4.1323 4.1323 7.4129 7.4129 8.8506 8.8506 10.4248 10.4248 10.4835 10.4835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0095 ev ! total energy = -190.07493770 Ry Harris-Foulkes estimate = -190.07493770 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.13213229 Ry hartree contribution = 33.70734499 Ry xc contribution = -55.19392805 Ry ewald contribution = -127.45622234 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrC2.save init_run : 1.85s CPU 2.14s WALL ( 1 calls) electrons : 38.88s CPU 41.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.78s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 33.39s CPU 35.28s WALL ( 8 calls) sum_band : 4.97s CPU 5.04s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.48s CPU 0.50s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 952 calls) cegterg : 32.12s CPU 32.64s WALL ( 448 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.05s WALL ( 448 calls) addusdens : 0.34s CPU 0.34s WALL ( 8 calls) Called by *egterg: h_psi : 20.24s CPU 20.43s WALL ( 2066 calls) s_psi : 0.94s CPU 1.07s WALL ( 2066 calls) g_psi : 0.07s CPU 0.05s WALL ( 1562 calls) cdiaghg : 9.58s CPU 9.70s WALL ( 2010 calls) cegterg:over : 0.90s CPU 0.93s WALL ( 1562 calls) cegterg:upda : 0.78s CPU 0.80s WALL ( 1562 calls) cegterg:last : 0.25s CPU 0.27s WALL ( 448 calls) cdiaghg:chol : 0.50s CPU 0.56s WALL ( 2010 calls) cdiaghg:inve : 0.26s CPU 0.28s WALL ( 2010 calls) cdiaghg:para : 0.47s CPU 0.56s WALL ( 4020 calls) Called by h_psi: h_psi:vloc : 17.34s CPU 17.63s WALL ( 2066 calls) h_psi:vnl : 2.84s CPU 2.75s WALL ( 2066 calls) add_vuspsi : 1.50s CPU 1.32s WALL ( 2066 calls) General routines calbec : 1.70s CPU 1.79s WALL ( 2514 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 18.93s CPU 19.12s WALL ( 277760 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 8.04s CPU 8.28s WALL ( 278091 calls) PWSCF : 43.84s CPU 52.98s WALL This run was terminated on: 16:24:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=