Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:19:13 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 44 44 12 1804 1804 272 Max 46 46 13 1810 1810 279 Sum 1591 1591 451 65079 65079 9931 bravais-lattice index = 14 lattice parameter (alat) = 6.8030 a.u. unit-cell volume = 672.5745 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 6.803014 celldm(2)= 1.344444 celldm(3)= 1.588889 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.344444 0.000000 ) a(3) = ( 0.000000 0.000000 1.588889 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.743802 -0.000000 ) b(3) = ( 0.000000 0.000000 0.629371 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Co 17.00 58.93320 Co( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6722222 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7944444 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6722222 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7944444 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6722222 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7944444 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6722222 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7944444 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1573427), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3146853), wk = 0.0083333 k( 4) = ( 0.0000000 0.1487603 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1487603 0.1573427), wk = 0.0333333 k( 6) = ( 0.0000000 0.1487603 -0.3146853), wk = 0.0166667 k( 7) = ( 0.0000000 0.2975207 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2975207 0.1573427), wk = 0.0333333 k( 9) = ( 0.0000000 0.2975207 -0.3146853), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1573427), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3146853), wk = 0.0166667 k( 13) = ( 0.1666667 0.1487603 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1487603 0.1573427), wk = 0.0666667 k( 15) = ( 0.1666667 0.1487603 -0.3146853), wk = 0.0333333 k( 16) = ( 0.1666667 0.2975207 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2975207 0.1573427), wk = 0.0666667 k( 18) = ( 0.1666667 0.2975207 -0.3146853), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1573427), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3146853), wk = 0.0166667 k( 22) = ( 0.3333333 0.1487603 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1487603 0.1573427), wk = 0.0666667 k( 24) = ( 0.3333333 0.1487603 -0.3146853), wk = 0.0333333 k( 25) = ( 0.3333333 0.2975207 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2975207 0.1573427), wk = 0.0666667 k( 27) = ( 0.3333333 0.2975207 -0.3146853), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1573427), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3146853), wk = 0.0083333 k( 31) = ( -0.5000000 0.1487603 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1487603 0.1573427), wk = 0.0333333 k( 33) = ( -0.5000000 0.1487603 -0.3146853), wk = 0.0166667 k( 34) = ( -0.5000000 0.2975207 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2975207 0.1573427), wk = 0.0333333 k( 36) = ( -0.5000000 0.2975207 -0.3146853), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0666667 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0666667 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0333333 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0333333 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 Dense grid: 65079 G-vectors FFT dimensions: ( 40, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 458, 70) NL pseudopotentials 0.43 Mb ( 229, 124) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1810) G-vector shells 0.01 Mb ( 914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.96 Mb ( 458, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.26 Mb ( 124, 2, 70) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 57.99912, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.0 secs total energy = -645.34919885 Ry Harris-Foulkes estimate = -645.68883591 Ry estimated scf accuracy < 0.51554306 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.8 secs total energy = -645.09638597 Ry Harris-Foulkes estimate = -645.57825544 Ry estimated scf accuracy < 1.21326884 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 2.3 total cpu time spent up to now is 28.1 secs total energy = -645.29826358 Ry Harris-Foulkes estimate = -645.70939697 Ry estimated scf accuracy < 2.15652000 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 33.7 secs total energy = -645.46879456 Ry Harris-Foulkes estimate = -645.47210364 Ry estimated scf accuracy < 0.01488463 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39.8 secs total energy = -645.47050982 Ry Harris-Foulkes estimate = -645.47059741 Ry estimated scf accuracy < 0.00030045 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-07, avg # of iterations = 4.1 total cpu time spent up to now is 46.8 secs total energy = -645.47057327 Ry Harris-Foulkes estimate = -645.47059797 Ry estimated scf accuracy < 0.00012660 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 1.3 total cpu time spent up to now is 51.8 secs total energy = -645.47058496 Ry Harris-Foulkes estimate = -645.47058522 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59.2 secs total energy = -645.47058527 Ry Harris-Foulkes estimate = -645.47058545 Ry estimated scf accuracy < 0.00000114 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.3 total cpu time spent up to now is 64.1 secs total energy = -645.47058535 Ry Harris-Foulkes estimate = -645.47058535 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-11, avg # of iterations = 2.7 total cpu time spent up to now is 70.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8135 PWs) bands (ev): -80.4266 -80.4266 -80.4257 -80.4257 -46.1282 -46.1282 -46.1278 -46.1278 -44.4579 -44.4579 -44.4573 -44.4573 -44.3144 -44.3144 -44.3142 -44.3142 -4.9080 -4.9080 -2.6913 -2.6913 -1.5290 -1.5290 -1.0863 -1.0863 4.1738 4.1738 5.3526 5.3526 6.4575 6.4575 6.5568 6.5568 7.6115 7.6115 7.6931 7.6931 7.9094 7.9094 8.0157 8.0157 8.1543 8.1543 9.6406 9.6406 9.8153 9.8153 9.9301 9.9301 10.0016 10.0016 10.0351 10.0351 10.3156 10.3156 10.3912 10.3912 11.5559 11.5559 12.5463 12.5463 13.5085 13.5085 13.8113 13.8113 13.8711 13.8711 14.0532 14.0532 15.8831 15.8831 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 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 0.1573 ( 8115 PWs) bands (ev): -80.4261 -80.4261 -80.4258 -80.4258 -46.1282 -46.1282 -46.1277 -46.1277 -44.4578 -44.4578 -44.4572 -44.4572 -44.3144 -44.3144 -44.3141 -44.3141 -4.6918 -4.6918 -3.2428 -3.2428 -1.2625 -1.2625 -1.0641 -1.0641 4.3277 4.3277 5.7628 5.7628 5.9383 5.9383 6.8401 6.8401 7.0155 7.0155 7.6493 7.6493 7.8414 7.8414 8.1859 8.1859 9.0862 9.0862 9.3141 9.3141 9.7766 9.7766 9.8507 9.8507 10.0135 10.0135 10.1207 10.1207 10.1942 10.1942 10.6139 10.6139 11.5208 11.5208 12.0984 12.0984 13.1818 13.1818 13.4371 13.4371 13.6889 13.6889 13.7389 13.7389 16.1809 16.1809 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 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 0.0000-0.3147 ( 8162 PWs) bands (ev): -80.4266 -80.4266 -80.4266 -80.4266 -46.1281 -46.1281 -46.1281 -46.1281 -44.4577 -44.4577 -44.4577 -44.4577 -44.3144 -44.3144 -44.3144 -44.3144 -4.0838 -4.0838 -4.0838 -4.0838 -1.0693 -1.0693 -1.0693 -1.0693 4.8627 4.8627 4.8627 4.8627 6.6330 6.6330 6.6330 6.6330 7.7310 7.7310 7.7310 7.7310 7.9579 7.9579 7.9579 7.9579 8.6567 8.6567 8.6567 8.6567 9.9468 9.9468 9.9468 9.9468 10.0953 10.0953 10.0953 10.0953 10.4666 10.4666 10.4666 10.4666 11.6939 11.6939 11.6939 11.6939 13.1336 13.1336 13.1336 13.1336 13.5561 13.5561 13.5561 13.5561 17.0172 17.0172 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1488-0.0000 ( 8146 PWs) bands (ev): -80.4266 -80.4266 -80.4261 -80.4261 -46.1283 -46.1283 -46.1277 -46.1277 -44.4579 -44.4579 -44.4572 -44.4572 -44.3146 -44.3146 -44.3142 -44.3142 -4.7014 -4.7014 -2.7226 -2.7226 -1.5555 -1.5555 -1.5391 -1.5391 4.9358 4.9358 5.0658 5.0658 5.1033 5.1033 7.4134 7.4134 7.4879 7.4879 7.8370 7.8370 8.2259 8.2259 8.3358 8.3358 8.5767 8.5767 9.7291 9.7291 9.8353 9.8353 9.9208 9.9208 9.9588 9.9588 10.0359 10.0359 10.2600 10.2600 10.8072 10.8072 11.7826 11.7826 12.6590 12.6590 13.0679 13.0679 13.1273 13.1273 13.3581 13.3581 14.0222 14.0222 15.9907 15.9907 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 0.7997 0.7997 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 0.1488 0.1573 ( 8137 PWs) bands (ev): -80.4263 -80.4263 -80.4262 -80.4262 -46.1282 -46.1282 -46.1278 -46.1278 -44.4578 -44.4578 -44.4573 -44.4573 -44.3145 -44.3145 -44.3143 -44.3143 -4.4912 -4.4912 -3.1403 -3.1403 -1.6512 -1.6512 -1.3420 -1.3420 4.7941 4.7941 5.1289 5.1289 5.8606 5.8606 7.4251 7.4251 7.4759 7.4759 7.7293 7.7293 7.8418 7.8418 8.4949 8.4949 8.6267 8.6267 9.5514 9.5514 9.7901 9.7901 9.9535 9.9535 9.9770 9.9770 10.0677 10.0677 10.1218 10.1218 10.7820 10.7820 11.7862 11.7862 12.2287 12.2287 13.0559 13.0559 13.1242 13.1242 13.3577 13.3577 13.5725 13.5725 16.3241 16.3241 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 0.7551 0.7551 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 0.1488-0.3147 ( 8110 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1279 -46.1279 -46.1279 -46.1279 -44.4575 -44.4575 -44.4575 -44.4575 -44.3143 -44.3143 -44.3143 -44.3143 -3.9070 -3.9070 -3.9070 -3.9070 -1.4593 -1.4593 -1.4593 -1.4593 4.9906 4.9906 4.9906 4.9906 7.0203 7.0203 7.0203 7.0203 7.5761 7.5761 7.5761 7.5761 7.9466 7.9466 7.9466 7.9466 8.9843 8.9843 8.9843 8.9843 9.7534 9.7534 9.7534 9.7534 10.0897 10.0897 10.0897 10.0897 10.4135 10.4135 10.4135 10.4135 11.8076 11.8076 11.8076 11.8076 13.1777 13.1777 13.1777 13.1777 13.3833 13.3833 13.3833 13.3833 16.9910 16.9910 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 0.3891 0.3891 0.3891 0.3891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2975-0.0000 ( 8142 PWs) bands (ev): -80.4264 -80.4264 -80.4263 -80.4263 -46.1281 -46.1281 -46.1280 -46.1280 -44.4577 -44.4577 -44.4575 -44.4575 -44.3145 -44.3145 -44.3143 -44.3143 -4.1077 -4.1077 -3.2601 -3.2601 -1.8294 -1.8294 -1.6710 -1.6710 4.3337 4.3337 4.3721 4.3721 6.9650 6.9650 7.3688 7.3688 7.5383 7.5383 7.8051 7.8051 8.1753 8.1753 8.9125 8.9125 8.9768 8.9768 9.4155 9.4155 9.7839 9.7839 10.0511 10.0511 10.0963 10.0963 10.1625 10.1625 10.4564 10.4564 11.0906 11.0906 12.3567 12.3567 12.4607 12.4607 12.5183 12.5183 12.8669 12.8669 12.9073 12.9073 13.6762 13.6762 15.9532 15.9532 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 0.0000 0.0000 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 0.2975 0.1573 ( 8136 PWs) bands (ev): -80.4266 -80.4266 -80.4259 -80.4259 -46.1282 -46.1282 -46.1279 -46.1279 -44.4577 -44.4577 -44.4574 -44.4574 -44.3145 -44.3145 -44.3143 -44.3143 -3.9229 -3.9229 -3.2103 -3.2103 -2.1713 -2.1713 -1.8079 -1.8079 4.6004 4.6004 5.0091 5.0091 6.5740 6.5740 7.3717 7.3717 7.4889 7.4889 7.7378 7.7378 8.3611 8.3611 9.1136 9.1136 9.2109 9.2109 9.4469 9.4469 9.6275 9.6275 9.8557 9.8557 9.9848 9.9848 10.1094 10.1094 10.1983 10.1983 10.7887 10.7887 11.8110 11.8110 12.4662 12.4662 12.5569 12.5569 12.8342 12.8342 13.1382 13.1382 13.6297 13.6297 15.9550 15.9551 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 0.3320 0.3320 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 0.2975-0.3147 ( 8162 PWs) bands (ev): -80.4266 -80.4266 -80.4266 -80.4266 -46.1281 -46.1281 -46.1281 -46.1281 -44.4577 -44.4577 -44.4577 -44.4577 -44.3145 -44.3145 -44.3145 -44.3145 -3.4635 -3.4635 -3.4635 -3.4635 -2.2065 -2.2065 -2.2065 -2.2065 5.3309 5.3309 5.3309 5.3309 6.7319 6.7319 6.7319 6.7319 7.4097 7.4097 7.4097 7.4097 8.9323 8.9323 8.9323 8.9323 9.5710 9.5710 9.5710 9.5710 9.6498 9.6498 9.6498 9.6498 10.0345 10.0345 10.0345 10.0345 10.1864 10.1864 10.1864 10.1864 11.6223 11.6223 11.6223 11.6223 12.6893 12.6893 12.6893 12.6893 13.6502 13.6502 13.6502 13.6502 16.4049 16.4049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 8113 PWs) bands (ev): -80.4258 -80.4258 -80.4258 -80.4258 -46.1283 -46.1283 -46.1278 -46.1278 -44.4579 -44.4579 -44.4573 -44.4573 -44.3148 -44.3148 -44.3145 -44.3145 -4.6980 -4.6980 -2.7012 -2.7012 -1.4284 -1.4284 -1.0384 -1.0384 4.4453 4.4453 5.3603 5.3603 6.3500 6.3500 6.5084 6.5084 6.8083 6.8083 7.5677 7.5677 7.7410 7.7410 8.0808 8.0808 8.3832 8.3832 8.7721 8.7721 9.6164 9.6164 9.7716 9.7716 9.9071 9.9071 9.9275 9.9275 10.5457 10.5457 10.7450 10.7450 11.6836 11.6836 12.2894 12.2894 12.6289 12.6289 13.2979 13.2979 13.5794 13.5794 13.8916 13.8916 16.9036 16.9037 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 0.9998 0.9998 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 = 0.1667-0.0000 0.1573 ( 8120 PWs) bands (ev): -80.4261 -80.4261 -80.4258 -80.4258 -46.1283 -46.1283 -46.1279 -46.1279 -44.4579 -44.4579 -44.4574 -44.4574 -44.3148 -44.3148 -44.3146 -44.3146 -4.4910 -4.4910 -3.1540 -3.1540 -1.2472 -1.2472 -1.0347 -1.0347 4.5763 4.5763 5.8888 5.8888 6.0406 6.0406 6.2512 6.2512 6.8867 6.8867 7.1551 7.1551 7.5678 7.5678 8.4042 8.4042 8.4481 8.4481 9.0625 9.0625 9.6825 9.6825 9.7165 9.7165 9.9483 9.9483 10.1757 10.1757 10.4885 10.4885 10.7194 10.7194 11.7148 11.7148 12.4035 12.4035 12.5256 12.5256 12.6458 12.6458 13.3988 13.3988 13.7120 13.7120 16.9977 16.9977 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 0.9983 0.9983 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 = 0.1667-0.0000-0.3147 ( 8112 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1281 -46.1281 -46.1281 -46.1281 -44.4577 -44.4577 -44.4576 -44.4576 -44.3147 -44.3147 -44.3146 -44.3146 -3.9167 -3.9167 -3.9167 -3.9167 -1.0758 -1.0758 -1.0736 -1.0736 5.0368 5.0368 5.0547 5.0547 6.4470 6.4470 6.4505 6.4505 7.2731 7.2731 7.2970 7.2970 7.5824 7.5824 7.6093 7.6093 8.6622 8.6622 8.7195 8.7195 9.8174 9.8174 9.8292 9.8292 10.0435 10.0435 10.0937 10.0937 10.6842 10.6842 10.6947 10.6947 12.1326 12.1326 12.1393 12.1393 12.4284 12.4284 12.5066 12.5066 13.2243 13.2243 13.3220 13.3220 18.1565 18.1698 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 0.0000 0.0000 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 = 0.1667 0.1488-0.0000 ( 8127 PWs) bands (ev): -80.4262 -80.4262 -80.4259 -80.4259 -46.1284 -46.1284 -46.1279 -46.1279 -44.4579 -44.4579 -44.4574 -44.4574 -44.3149 -44.3149 -44.3145 -44.3145 -4.4998 -4.4998 -2.7220 -2.7220 -1.4676 -1.4676 -1.4431 -1.4431 5.0955 5.0955 5.1618 5.1618 5.2105 5.2105 6.6807 6.6807 7.3759 7.3759 7.8015 7.8015 7.9190 7.9190 8.1874 8.1874 8.4235 8.4235 8.9067 8.9067 9.6490 9.6490 9.7524 9.7524 9.9607 9.9607 10.0451 10.0451 10.5511 10.5511 10.7846 10.7846 11.9712 11.9712 12.2218 12.2218 12.4951 12.4951 12.8807 12.8807 13.1590 13.1590 13.9067 13.9067 17.2759 17.2759 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 0.0000 0.0000 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 = 0.1667 0.1488 0.1573 ( 8131 PWs) bands (ev): -80.4263 -80.4263 -80.4259 -80.4259 -46.1284 -46.1284 -46.1279 -46.1279 -44.4579 -44.4579 -44.4574 -44.4574 -44.3148 -44.3148 -44.3146 -44.3146 -4.2994 -4.2994 -3.0645 -3.0645 -1.5609 -1.5609 -1.3066 -1.3066 4.9221 4.9221 5.2183 5.2183 5.7221 5.7221 6.9281 6.9281 7.2300 7.2300 7.5696 7.5696 7.8058 7.8058 8.1792 8.1792 8.4337 8.4337 8.9844 8.9844 9.6436 9.6436 9.8715 9.8715 9.9665 9.9665 10.1321 10.1321 10.4094 10.4094 10.7660 10.7660 11.8636 11.8636 12.1040 12.1040 12.3617 12.3617 12.8188 12.8188 13.3786 13.3786 13.7444 13.7444 17.3322 17.3322 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 0.0103 0.0103 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 = 0.1667 0.1488-0.3147 ( 8122 PWs) bands (ev): -80.4260 -80.4260 -80.4260 -80.4260 -46.1282 -46.1282 -46.1281 -46.1281 -44.4577 -44.4577 -44.4576 -44.4576 -44.3147 -44.3147 -44.3147 -44.3147 -3.7510 -3.7510 -3.7510 -3.7510 -1.4137 -1.4137 -1.4121 -1.4121 4.9939 4.9939 5.0100 5.0100 6.7267 6.7267 6.7532 6.7532 7.2255 7.2255 7.2403 7.2403 7.9185 7.9185 7.9409 7.9409 8.7384 8.7384 8.7841 8.7841 9.6073 9.6073 9.6138 9.6138 10.0753 10.0753 10.1074 10.1074 10.6214 10.6214 10.6294 10.6294 11.8674 11.8674 11.8899 11.8899 12.4457 12.4457 12.4559 12.4559 13.6585 13.6585 13.7090 13.7090 18.0115 18.0213 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 0.0078 0.0078 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2975-0.0000 ( 8139 PWs) bands (ev): -80.4264 -80.4264 -80.4260 -80.4260 -46.1283 -46.1283 -46.1281 -46.1281 -44.4578 -44.4578 -44.4576 -44.4576 -44.3149 -44.3149 -44.3146 -44.3146 -3.9358 -3.9358 -3.1602 -3.1602 -1.7561 -1.7561 -1.6064 -1.6064 4.5257 4.5257 4.6161 4.6161 6.5459 6.5459 7.0456 7.0456 7.2345 7.2345 7.7188 7.7188 7.9943 7.9943 8.2408 8.2408 8.5523 8.5523 9.1598 9.1598 9.8053 9.8053 9.9418 9.9418 10.0231 10.0231 10.1832 10.1832 10.6246 10.6246 10.7255 10.7255 11.6151 11.6151 11.8537 11.8537 12.6754 12.6754 13.0188 13.0188 13.2958 13.2958 13.7850 13.7850 17.2211 17.2211 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 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2975 0.1573 ( 8138 PWs) bands (ev): -80.4265 -80.4265 -80.4259 -80.4259 -46.1283 -46.1283 -46.1281 -46.1281 -44.4578 -44.4578 -44.4576 -44.4576 -44.3148 -44.3148 -44.3146 -44.3146 -3.7633 -3.7633 -3.1251 -3.1251 -2.0315 -2.0315 -1.7327 -1.7327 4.7028 4.7028 5.0603 5.0603 6.1510 6.1510 6.8467 6.8467 7.5282 7.5282 7.5817 7.5817 8.2353 8.2353 8.6001 8.6001 8.8661 8.8661 9.0196 9.0196 9.5283 9.5283 9.7703 9.7703 10.0360 10.0360 10.0781 10.0781 10.3833 10.3833 10.6435 10.6435 11.6162 11.6162 12.2340 12.2340 12.4450 12.4450 12.7402 12.7402 13.3627 13.3627 13.7558 13.7558 17.2777 17.2777 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 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 = 0.1667 0.2975-0.3147 ( 8126 PWs) bands (ev): -80.4261 -80.4261 -80.4261 -80.4261 -46.1282 -46.1282 -46.1281 -46.1281 -44.4577 -44.4577 -44.4576 -44.4576 -44.3147 -44.3147 -44.3147 -44.3147 -3.3481 -3.3481 -3.3480 -3.3480 -2.0706 -2.0706 -2.0699 -2.0699 5.2409 5.2409 5.2538 5.2538 6.0907 6.0907 6.1060 6.1060 7.8460 7.8460 7.8594 7.8594 8.5461 8.5461 8.5877 8.5877 9.0435 9.0435 9.0554 9.0554 9.3979 9.3979 9.4462 9.4462 10.1011 10.1011 10.1114 10.1114 10.3371 10.3371 10.3397 10.3397 11.8113 11.8113 11.8295 11.8295 12.3503 12.3503 12.3672 12.3672 13.6912 13.6912 13.6983 13.6983 17.8973 17.8981 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 0.3272 0.3272 0.1130 0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8100 PWs) bands (ev): -80.4261 -80.4261 -80.4250 -80.4250 -46.1287 -46.1287 -46.1280 -46.1280 -44.4581 -44.4581 -44.4575 -44.4575 -44.3156 -44.3156 -44.3151 -44.3151 -4.1279 -4.1279 -2.8737 -2.8737 -1.1928 -1.1928 -0.9592 -0.9592 4.9443 4.9443 5.2635 5.2635 6.0920 6.0920 6.1725 6.1725 6.6295 6.6295 6.9973 6.9973 7.0730 7.0730 7.7702 7.7702 8.0020 8.0020 8.9049 8.9049 9.4331 9.4331 9.6365 9.6365 9.8802 9.8802 9.9811 9.9811 10.5286 10.5286 10.6016 10.6016 11.5765 11.5765 11.8820 11.8820 12.2299 12.2299 12.5886 12.5886 12.6519 12.6519 13.4882 13.4882 16.0351 16.0351 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1573 ( 8111 PWs) bands (ev): -80.4260 -80.4260 -80.4255 -80.4255 -46.1286 -46.1286 -46.1282 -46.1282 -44.4580 -44.4580 -44.4577 -44.4577 -44.3155 -44.3155 -44.3152 -44.3152 -3.9581 -3.9581 -3.0579 -3.0579 -1.2124 -1.2124 -1.0133 -1.0133 5.0009 5.0009 5.2821 5.2821 5.5115 5.5115 6.5106 6.5106 6.7624 6.7624 6.9139 6.9139 7.3833 7.3833 7.8290 7.8290 8.4133 8.4133 8.6151 8.6151 9.4362 9.4362 9.4912 9.4912 9.9490 9.9490 10.1040 10.1040 10.4497 10.4497 10.5737 10.5737 11.5337 11.5337 11.5700 11.5700 12.2422 12.2422 12.5648 12.5648 13.3242 13.3242 13.4828 13.4828 16.4542 16.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3147 ( 8088 PWs) bands (ev): -80.4255 -80.4255 -80.4255 -80.4255 -46.1284 -46.1284 -46.1283 -46.1283 -44.4579 -44.4579 -44.4577 -44.4577 -44.3154 -44.3154 -44.3153 -44.3153 -3.5211 -3.5211 -3.5207 -3.5207 -1.1423 -1.1423 -1.1393 -1.1393 4.9721 4.9721 5.0385 5.0385 5.8756 5.8756 5.9326 5.9326 7.3062 7.3062 7.3073 7.3073 7.4590 7.4590 7.4827 7.4827 8.7380 8.7380 8.7524 8.7524 9.4465 9.4465 9.4681 9.4681 9.8025 9.8025 9.8479 9.8479 10.5369 10.5369 10.5652 10.5652 11.3006 11.3006 11.3483 11.3483 12.7973 12.7973 12.8396 12.8396 13.2680 13.2680 13.3483 13.3483 17.3032 17.3048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1488-0.0000 ( 8129 PWs) bands (ev): -80.4262 -80.4262 -80.4258 -80.4258 -46.1287 -46.1287 -46.1283 -46.1283 -44.4581 -44.4581 -44.4577 -44.4577 -44.3156 -44.3156 -44.3153 -44.3153 -3.9592 -3.9592 -2.8450 -2.8450 -1.2776 -1.2776 -1.2516 -1.2516 5.1688 5.1688 5.2628 5.2628 5.4880 5.4880 6.1279 6.1279 6.8512 6.8512 7.3213 7.3213 7.4696 7.4696 7.5944 7.5944 8.0982 8.0982 8.3138 8.3138 9.5780 9.5780 9.6325 9.6325 9.9275 9.9275 10.0653 10.0653 10.5350 10.5350 10.5799 10.5799 11.6406 11.6406 11.8350 11.8350 12.2737 12.2737 12.4270 12.4270 12.8086 12.8086 13.9134 13.9134 17.0259 17.0259 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 0.0786 0.0786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1488 0.1573 ( 8132 PWs) bands (ev): -80.4262 -80.4262 -80.4258 -80.4258 -46.1287 -46.1287 -46.1283 -46.1283 -44.4581 -44.4581 -44.4577 -44.4577 -44.3156 -44.3156 -44.3154 -44.3154 -3.7973 -3.7973 -2.9863 -2.9863 -1.3692 -1.3692 -1.2523 -1.2523 4.7139 4.7139 5.0756 5.0756 5.8829 5.8829 6.2570 6.2570 6.8058 6.8058 7.4184 7.4184 7.4695 7.4695 7.8280 7.8280 8.2280 8.2280 8.6721 8.6721 9.5021 9.5021 9.6394 9.6394 9.9147 9.9147 10.0791 10.0791 10.4410 10.4410 10.5451 10.5451 11.3282 11.3282 11.8025 11.8025 12.1810 12.1810 13.0930 13.0930 13.1963 13.1963 13.6139 13.6139 17.0671 17.0671 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 0.4820 0.4820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1488-0.3147 ( 8124 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1285 -46.1285 -46.1284 -46.1284 -44.4580 -44.4580 -44.4578 -44.4578 -44.3155 -44.3155 -44.3154 -44.3154 -3.3892 -3.3892 -3.3889 -3.3889 -1.3481 -1.3481 -1.3459 -1.3459 4.6443 4.6443 4.6703 4.6703 6.2014 6.2014 6.2175 6.2175 7.0886 7.0886 7.1099 7.1099 7.7902 7.7902 7.8429 7.8429 8.7717 8.7717 8.7818 8.7818 9.4831 9.4831 9.4950 9.4950 9.9339 9.9339 9.9730 9.9730 10.4465 10.4465 10.4644 10.4644 11.4312 11.4312 11.4614 11.4614 12.7541 12.7541 12.7577 12.7577 13.5413 13.5413 13.5713 13.5713 16.9574 16.9574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2975-0.0000 ( 8118 PWs) bands (ev): -80.4259 -80.4259 -80.4257 -80.4257 -46.1285 -46.1285 -46.1283 -46.1283 -44.4581 -44.4581 -44.4577 -44.4577 -44.3155 -44.3155 -44.3153 -44.3153 -3.5013 -3.5013 -2.9875 -2.9875 -1.6085 -1.6085 -1.4953 -1.4953 4.9517 4.9517 5.2792 5.2792 5.8804 5.8804 6.0907 6.0907 6.6021 6.6021 7.0627 7.0627 7.4471 7.4471 7.7109 7.7109 8.1785 8.1785 8.4218 8.4218 9.6905 9.6905 9.9045 9.9045 9.9597 9.9597 10.1182 10.1182 10.4411 10.4411 10.4845 10.4845 11.4742 11.4742 11.5969 11.5969 12.4742 12.4742 12.9462 12.9462 13.7951 13.7951 13.8285 13.8285 18.6021 18.6021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2975 0.1573 ( 8114 PWs) bands (ev): -80.4258 -80.4258 -80.4257 -80.4257 -46.1285 -46.1285 -46.1284 -46.1284 -44.4580 -44.4580 -44.4577 -44.4577 -44.3155 -44.3155 -44.3153 -44.3153 -3.3722 -3.3722 -2.9729 -2.9729 -1.7207 -1.7207 -1.5900 -1.5900 4.6489 4.6489 5.1572 5.1572 5.3740 5.3740 6.0648 6.0648 6.8547 6.8547 7.5125 7.5125 7.9898 7.9898 8.0951 8.0951 8.3525 8.3525 8.4792 8.4792 9.7183 9.7183 9.7988 9.7988 9.9814 9.9814 10.0936 10.0936 10.4102 10.4102 10.4304 10.4304 11.5150 11.5150 11.9677 11.9677 12.4480 12.4480 12.8023 12.8023 13.3286 13.3286 13.8846 13.8846 17.4523 17.4523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2975-0.3147 ( 8126 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1285 -46.1285 -46.1285 -46.1285 -44.4579 -44.4579 -44.4578 -44.4578 -44.3155 -44.3155 -44.3155 -44.3155 -3.0975 -3.0975 -3.0974 -3.0974 -1.7626 -1.7626 -1.7618 -1.7618 4.7236 4.7236 4.7362 4.7362 5.3804 5.3804 5.3897 5.3897 7.7515 7.7515 7.8045 7.8045 8.1365 8.1365 8.2066 8.2066 8.8381 8.8381 8.8506 8.8506 9.5076 9.5076 9.5156 9.5156 10.1291 10.1291 10.1367 10.1367 10.3117 10.3117 10.3210 10.3210 11.9641 11.9641 11.9712 11.9712 12.4638 12.4638 12.4903 12.4903 13.3639 13.3639 13.3846 13.3846 17.2867 17.2884 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 0.0000 0.0000 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 0.0000 0.0000 ( 8136 PWs) bands (ev): -80.4261 -80.4261 -80.4261 -80.4261 -46.1287 -46.1287 -46.1287 -46.1287 -44.4581 -44.4581 -44.4581 -44.4581 -44.3158 -44.3158 -44.3158 -44.3158 -3.4053 -3.4053 -3.4053 -3.4053 -0.9922 -0.9922 -0.9922 -0.9922 5.1309 5.1309 5.1309 5.1309 6.2181 6.2181 6.2181 6.2181 6.4019 6.4019 6.4019 6.4019 7.1776 7.1776 7.1776 7.1776 8.4010 8.4010 8.4010 8.4010 9.6384 9.6384 9.6384 9.6384 10.0419 10.0419 10.0419 10.0419 10.3300 10.3300 10.3300 10.3300 11.7519 11.7519 11.7519 11.7519 12.0619 12.0619 12.0619 12.0619 12.7865 12.7865 12.7865 12.7865 16.2271 16.2271 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 0.9745 0.9745 0.9745 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1573 ( 8126 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1287 -46.1287 -46.1286 -46.1286 -44.4581 -44.4581 -44.4579 -44.4579 -44.3159 -44.3159 -44.3157 -44.3157 -3.3428 -3.3428 -3.3423 -3.3423 -1.1054 -1.1054 -1.1035 -1.1035 4.7812 4.7812 4.8083 4.8083 6.0789 6.0789 6.1388 6.1388 7.0192 7.0192 7.1342 7.1342 7.6001 7.6001 7.6012 7.6012 8.0717 8.0717 8.0768 8.0768 9.3947 9.3947 9.4295 9.4295 9.9442 9.9442 9.9709 9.9709 10.3199 10.3199 10.3463 10.3463 11.3257 11.3257 11.3503 11.3503 12.6162 12.6162 12.6498 12.6498 13.0904 13.0904 13.1454 13.1454 16.8938 16.8984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3147 ( 8108 PWs) bands (ev): -80.4256 -80.4256 -80.4256 -80.4256 -46.1286 -46.1286 -46.1285 -46.1285 -44.4581 -44.4581 -44.4578 -44.4578 -44.3159 -44.3159 -44.3157 -44.3157 -3.2740 -3.2740 -3.2732 -3.2732 -1.2237 -1.2237 -1.2211 -1.2211 4.5611 4.5611 4.6049 4.6049 6.2175 6.2175 6.2294 6.2294 7.2307 7.2307 7.3059 7.3059 7.4966 7.4966 7.5104 7.5104 8.7571 8.7571 8.7987 8.7987 9.2164 9.2164 9.2378 9.2378 9.5786 9.5786 9.6215 9.6215 10.3108 10.3108 10.3468 10.3468 11.0339 11.0339 11.0897 11.0897 12.7251 12.7251 12.7611 12.7611 13.6281 13.6281 13.6929 13.6929 16.9465 16.9473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1488 0.0000 ( 8130 PWs) bands (ev): -80.4260 -80.4260 -80.4260 -80.4260 -46.1287 -46.1287 -46.1286 -46.1286 -44.4582 -44.4582 -44.4579 -44.4579 -44.3159 -44.3159 -44.3157 -44.3157 -3.2965 -3.2965 -3.2963 -3.2963 -1.1678 -1.1678 -1.1639 -1.1639 5.1838 5.1838 5.2116 5.2116 5.7508 5.7508 5.7798 5.7798 6.7832 6.7832 6.7969 6.7969 7.2464 7.2464 7.2502 7.2502 8.3071 8.3071 8.3191 8.3191 9.4309 9.4309 9.4932 9.4932 10.0370 10.0370 10.0697 10.0697 10.3415 10.3415 10.3557 10.3557 11.5747 11.5747 11.6005 11.6005 12.0982 12.0982 12.1002 12.1002 13.4426 13.4426 13.4716 13.4716 17.2507 17.2511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1488 0.1573 ( 8120 PWs) bands (ev): -80.4258 -80.4258 -80.4258 -80.4258 -46.1286 -46.1286 -46.1286 -46.1286 -44.4581 -44.4581 -44.4579 -44.4579 -44.3159 -44.3159 -44.3157 -44.3157 -3.2371 -3.2371 -3.2354 -3.2354 -1.2520 -1.2520 -1.2475 -1.2475 4.4389 4.4389 4.7745 4.7745 6.1307 6.1307 6.3606 6.3606 6.4961 6.4961 7.2726 7.2726 7.3452 7.3452 7.8180 7.8180 8.1664 8.1664 8.3213 8.3213 9.4630 9.4630 9.6366 9.6366 9.9334 9.9334 10.0420 10.0420 10.3253 10.3253 10.3566 10.3566 11.2214 11.2214 11.8097 11.8097 12.3879 12.3879 12.4887 12.4887 13.3300 13.3300 13.5599 13.5599 16.8657 16.8657 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 0.3535 0.3535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1488-0.3147 ( 8128 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1287 -46.1287 -46.1286 -46.1286 -44.4581 -44.4581 -44.4579 -44.4579 -44.3159 -44.3159 -44.3157 -44.3157 -3.1709 -3.1709 -3.1701 -3.1701 -1.3412 -1.3412 -1.3393 -1.3393 4.2960 4.2960 4.3162 4.3162 6.1655 6.1655 6.1937 6.1937 6.9714 6.9714 7.0108 7.0108 7.8346 7.8346 7.9000 7.9000 8.7393 8.7393 8.7580 8.7580 9.5373 9.5373 9.5448 9.5448 9.7400 9.7400 9.7827 9.7827 10.3262 10.3262 10.3511 10.3511 11.2891 11.2891 11.3218 11.3218 13.0160 13.0160 13.0650 13.0650 13.3498 13.3498 13.4223 13.4223 16.5333 16.5362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2975 0.0000 ( 8154 PWs) bands (ev): -80.4263 -80.4263 -80.4263 -80.4263 -46.1288 -46.1288 -46.1287 -46.1287 -44.4583 -44.4583 -44.4579 -44.4579 -44.3160 -44.3160 -44.3158 -44.3158 -3.0740 -3.0740 -3.0731 -3.0731 -1.4981 -1.4981 -1.4915 -1.4915 5.3433 5.3433 5.3465 5.3465 5.7600 5.7600 5.7618 5.7618 6.4104 6.4104 6.4991 6.4991 7.3765 7.3765 7.4698 7.4698 7.7997 7.7997 7.8436 7.8436 9.7296 9.7296 9.8016 9.8016 10.0531 10.0531 10.1007 10.1007 10.3601 10.3601 10.3761 10.3761 11.6044 11.6044 11.6302 11.6302 12.4989 12.4989 12.5760 12.5760 14.0086 14.0086 14.0281 14.0281 18.5112 18.5122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2975 0.1573 ( 8132 PWs) bands (ev): -80.4259 -80.4259 -80.4259 -80.4259 -46.1287 -46.1287 -46.1286 -46.1286 -44.4582 -44.4582 -44.4579 -44.4579 -44.3159 -44.3159 -44.3157 -44.3157 -3.0201 -3.0201 -3.0186 -3.0186 -1.5392 -1.5392 -1.5344 -1.5344 4.5649 4.5649 4.8285 4.8285 5.2615 5.2615 5.4733 5.4733 7.2071 7.2071 7.4377 7.4377 7.7650 7.7650 7.8751 7.8751 8.0974 8.0974 8.1429 8.1429 9.8241 9.8241 9.8666 9.8666 9.9325 9.9325 10.1413 10.1413 10.3476 10.3476 10.3755 10.3755 11.6145 11.6145 11.9270 11.9270 12.2932 12.2932 12.6399 12.6399 13.5499 13.5499 13.9538 13.9538 17.5248 17.5248 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2975-0.3147 ( 8108 PWs) bands (ev): -80.4256 -80.4256 -80.4256 -80.4256 -46.1286 -46.1286 -46.1286 -46.1286 -44.4580 -44.4580 -44.4579 -44.4579 -44.3158 -44.3158 -44.3157 -44.3157 -2.9606 -2.9606 -2.9602 -2.9602 -1.5847 -1.5847 -1.5842 -1.5842 4.3477 4.3477 4.3526 4.3526 5.0490 5.0490 5.0523 5.0523 7.6982 7.6982 7.7454 7.7454 8.0378 8.0378 8.1158 8.1158 8.8716 8.8716 8.8794 8.8794 9.5744 9.5744 9.5803 9.5803 10.1293 10.1293 10.1450 10.1450 10.3562 10.3562 10.3636 10.3636 12.0251 12.0251 12.0251 12.0251 12.5982 12.5982 12.6386 12.6386 13.0947 13.0947 13.1358 13.1358 16.9557 16.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8015 ev ! total energy = -645.47058535 Ry Harris-Foulkes estimate = -645.47058535 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -436.86136845 Ry hartree contribution = 246.02183886 Ry xc contribution = -84.07670773 Ry ewald contribution = -370.55396372 Ry smearing contrib. (-TS) = -0.00038432 Ry convergence has been achieved in 10 iterations Writing output data file CoSe2.save init_run : 1.81s CPU 1.98s WALL ( 1 calls) electrons : 65.48s CPU 67.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.23s CPU 59.21s WALL ( 11 calls) sum_band : 7.94s CPU 8.05s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.26s CPU 0.26s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.25s WALL ( 828 calls) cegterg : 54.42s CPU 55.02s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.17s WALL ( 396 calls) addusdens : 0.07s CPU 0.06s WALL ( 11 calls) Called by *egterg: h_psi : 37.01s CPU 37.44s WALL ( 1390 calls) s_psi : 1.20s CPU 1.23s WALL ( 1390 calls) g_psi : 0.09s CPU 0.11s WALL ( 958 calls) cdiaghg : 9.86s CPU 9.99s WALL ( 1318 calls) cegterg:over : 2.50s CPU 2.50s WALL ( 958 calls) cegterg:upda : 1.79s CPU 1.87s WALL ( 958 calls) cegterg:last : 0.87s CPU 0.83s WALL ( 396 calls) cdiaghg:chol : 0.60s CPU 0.59s WALL ( 1318 calls) cdiaghg:inve : 0.31s CPU 0.35s WALL ( 1318 calls) cdiaghg:para : 0.61s CPU 0.64s WALL ( 2636 calls) Called by h_psi: h_psi:vloc : 32.45s CPU 32.87s WALL ( 1390 calls) h_psi:vnl : 4.29s CPU 4.33s WALL ( 1390 calls) add_vuspsi : 2.04s CPU 2.10s WALL ( 1390 calls) General routines calbec : 2.99s CPU 3.03s WALL ( 1786 calls) fft : 0.06s CPU 0.06s WALL ( 211 calls) fftw : 37.06s CPU 37.40s WALL ( 331640 calls) Parallel routines fft_scatter : 13.91s CPU 13.99s WALL ( 331851 calls) PWSCF : 1m11.10s CPU 1m16.59s WALL This run was terminated on: 17:20:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=