Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:34:54 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 28 8 1280 862 140 Max 37 29 10 1285 880 143 Sum 1157 899 263 41009 27881 4499 bravais-lattice index = 14 lattice parameter (alat) = 6.7558 a.u. unit-cell volume = 660.5641 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.755770 celldm(2)= 1.340140 celldm(3)= 1.598601 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 1.340140 0.000000 ) a(3) = ( 0.000000 0.000000 1.598601 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.746191 -0.000000 ) b(3) = ( 0.000000 0.000000 0.625547 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 44 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 0.1563867), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3127734), wk = 0.0083333 k( 4) = ( 0.0000000 0.1492382 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1492382 0.1563867), wk = 0.0166667 k( 6) = ( 0.0000000 0.1492382 -0.3127734), wk = 0.0166667 k( 7) = ( 0.0000000 0.2984763 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2984763 0.1563867), wk = 0.0166667 k( 9) = ( 0.0000000 0.2984763 -0.3127734), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1563867), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3127734), wk = 0.0166667 k( 13) = ( 0.1666667 0.1492382 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1492382 0.1563867), wk = 0.0333333 k( 15) = ( 0.1666667 0.1492382 -0.3127734), wk = 0.0333333 k( 16) = ( 0.1666667 0.2984763 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2984763 0.1563867), wk = 0.0333333 k( 18) = ( 0.1666667 0.2984763 -0.3127734), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1563867), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3127734), wk = 0.0166667 k( 22) = ( 0.3333333 0.1492382 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1492382 0.1563867), wk = 0.0333333 k( 24) = ( 0.3333333 0.1492382 -0.3127734), wk = 0.0333333 k( 25) = ( 0.3333333 0.2984763 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2984763 0.1563867), wk = 0.0333333 k( 27) = ( 0.3333333 0.2984763 -0.3127734), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1563867), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3127734), wk = 0.0083333 k( 31) = ( -0.5000000 0.1492382 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1492382 0.1563867), wk = 0.0166667 k( 33) = ( -0.5000000 0.1492382 -0.3127734), wk = 0.0166667 k( 34) = ( -0.5000000 0.2984763 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2984763 0.1563867), wk = 0.0166667 k( 36) = ( -0.5000000 0.2984763 -0.3127734), wk = 0.0166667 k( 37) = ( 0.0000000 0.1492382 -0.1563867), wk = 0.0166667 k( 38) = ( 0.0000000 0.2984763 -0.1563867), wk = 0.0166667 k( 39) = ( -0.1666667 0.1492382 -0.1563867), wk = 0.0333333 k( 40) = ( -0.1666667 0.2984763 -0.1563867), wk = 0.0333333 k( 41) = ( -0.3333333 0.1492382 -0.1563867), wk = 0.0333333 k( 42) = ( -0.3333333 0.2984763 -0.1563867), wk = 0.0333333 k( 43) = ( 0.5000000 0.1492382 -0.1563867), wk = 0.0166667 k( 44) = ( 0.5000000 0.2984763 -0.1563867), 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 = 0.0166667 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 = 0.0166667 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 = 0.0333333 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 = 0.0333333 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 = 0.0333333 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 = 0.0333333 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 = 0.0166667 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 = 0.0166667 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 39) = ( -0.1666667 0.2000000 -0.2500000), wk = 0.0333333 k( 40) = ( -0.1666667 0.4000000 -0.2500000), wk = 0.0333333 k( 41) = ( -0.3333333 0.2000000 -0.2500000), wk = 0.0333333 k( 42) = ( -0.3333333 0.4000000 -0.2500000), wk = 0.0333333 k( 43) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 44) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0166667 Dense grid: 41009 G-vectors FFT dimensions: ( 36, 45, 54) Smooth grid: 27881 G-vectors FFT dimensions: ( 30, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 238, 48) NL pseudopotentials 0.23 Mb ( 119, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1285) G-vector shells 0.00 Mb ( 639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 238, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 39.99863, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 41.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.3 secs total energy = -205.74324601 Ry Harris-Foulkes estimate = -205.98197278 Ry estimated scf accuracy < 0.57299800 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.9 secs total energy = -205.76018890 Ry Harris-Foulkes estimate = -206.09374240 Ry estimated scf accuracy < 1.86173568 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.8 total cpu time spent up to now is 22.7 secs total energy = -205.90687782 Ry Harris-Foulkes estimate = -205.92168703 Ry estimated scf accuracy < 0.04872388 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -205.91132420 Ry Harris-Foulkes estimate = -205.91275263 Ry estimated scf accuracy < 0.00577790 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.0 total cpu time spent up to now is 34.6 secs total energy = -205.91043731 Ry Harris-Foulkes estimate = -205.91414786 Ry estimated scf accuracy < 0.03864038 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 3.3 total cpu time spent up to now is 40.3 secs total energy = -205.91225001 Ry Harris-Foulkes estimate = -205.91238835 Ry estimated scf accuracy < 0.00123575 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 2.1 total cpu time spent up to now is 45.3 secs total energy = -205.91232607 Ry Harris-Foulkes estimate = -205.91234320 Ry estimated scf accuracy < 0.00004887 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.9 total cpu time spent up to now is 52.9 secs total energy = -205.91233807 Ry Harris-Foulkes estimate = -205.91235808 Ry estimated scf accuracy < 0.00009607 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.9 total cpu time spent up to now is 58.6 secs total energy = -205.91234802 Ry Harris-Foulkes estimate = -205.91234869 Ry estimated scf accuracy < 0.00000226 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 2.9 total cpu time spent up to now is 64.6 secs total energy = -205.91234857 Ry Harris-Foulkes estimate = -205.91234878 Ry estimated scf accuracy < 0.00000147 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 69.1 secs total energy = -205.91234861 Ry Harris-Foulkes estimate = -205.91234865 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 3.2 total cpu time spent up to now is 75.5 secs total energy = -205.91234867 Ry Harris-Foulkes estimate = -205.91234867 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 80.0 secs total energy = -205.91234866 Ry Harris-Foulkes estimate = -205.91234867 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 2.1 total cpu time spent up to now is 85.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3495 PWs) bands (ev): -5.9543 -5.9543 -3.7024 -3.7024 -2.5000 -2.5000 -1.9805 -1.9805 3.1797 3.1797 4.4142 4.4142 5.5315 5.5315 5.6177 5.6177 6.6756 6.6756 6.8272 6.8272 7.1082 7.1082 7.2261 7.2261 7.2360 7.2360 9.0585 9.0585 9.3288 9.3288 9.4617 9.4617 9.4864 9.4864 9.5253 9.5253 9.5918 9.5918 9.9178 9.9178 11.2996 11.2996 11.6560 11.6560 13.0736 13.1453 13.1453 13.4284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1564 ( 3469 PWs) bands (ev): -5.7358 -5.7358 -4.2664 -4.2664 -2.2109 -2.2109 -1.9638 -1.9638 3.3327 3.3327 4.7946 4.7946 4.9731 4.9731 5.9481 5.9481 6.1528 6.1528 6.7421 6.7421 7.0231 7.0231 7.3974 7.3974 8.1635 8.1635 8.5880 8.5880 9.2523 9.2523 9.2767 9.2767 9.4636 9.4636 9.7005 9.7005 9.7467 9.7467 10.0187 10.0187 11.2077 11.2077 11.3166 11.3166 12.8321 12.8321 12.9310 12.9310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3128 ( 3504 PWs) bands (ev): -5.1205 -5.1205 -5.1205 -5.1205 -1.9871 -1.9871 -1.9871 -1.9871 3.8736 3.8736 3.8736 3.8736 5.6905 5.6905 5.6905 5.6905 6.8715 6.8715 6.8715 6.8715 7.1237 7.1237 7.1237 7.1237 7.8776 7.8776 7.8776 7.8776 9.3701 9.3701 9.3702 9.3702 9.5256 9.5256 9.5256 9.5256 10.0239 10.0239 10.0239 10.0239 11.1832 11.1832 11.1832 11.1832 12.6304 12.6304 12.6304 12.6304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1492-0.0000 ( 3487 PWs) bands (ev): -5.7414 -5.7414 -3.7237 -3.7237 -2.5248 -2.5248 -2.4745 -2.4745 3.9568 3.9568 4.0898 4.0898 4.1278 4.1278 6.5101 6.5101 6.6927 6.6927 7.0249 7.0249 7.4068 7.4068 7.5196 7.5196 7.6722 7.6722 9.1658 9.1658 9.2602 9.2602 9.3489 9.3489 9.4774 9.4774 9.5707 9.5707 9.7585 9.7585 10.0976 10.0976 11.4522 11.4522 11.8886 11.8886 12.3074 12.3074 12.7062 12.7062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1492 0.1564 ( 3480 PWs) bands (ev): -5.5288 -5.5288 -4.1564 -4.1564 -2.5951 -2.5951 -2.2859 -2.2859 3.7832 3.7832 4.1733 4.1733 4.9096 4.9096 6.5389 6.5389 6.6200 6.6200 6.8933 6.8933 6.9696 6.9696 7.6886 7.6886 7.7998 7.7998 8.8382 8.8382 9.2466 9.2466 9.3926 9.3926 9.4895 9.4895 9.5510 9.5510 9.5734 9.5734 10.2069 10.2069 11.3310 11.3310 11.6892 11.6892 12.5870 12.5870 12.6574 12.6574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1492-0.3128 ( 3476 PWs) bands (ev): -4.9373 -4.9373 -4.9372 -4.9372 -2.3983 -2.3983 -2.3983 -2.3983 4.0041 4.0041 4.0041 4.0041 6.1105 6.1105 6.1105 6.1105 6.7122 6.7122 6.7123 6.7123 7.0613 7.0613 7.0613 7.0613 8.2130 8.2130 8.2130 8.2130 9.1729 9.1729 9.1729 9.1729 9.5387 9.5387 9.5387 9.5387 9.9413 9.9413 9.9413 9.9413 11.4057 11.4057 11.4057 11.4057 12.7123 12.7123 12.7123 12.7123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2985-0.0000 ( 3500 PWs) bands (ev): -5.1290 -5.1290 -4.2559 -4.2559 -2.8049 -2.8049 -2.6419 -2.6419 3.3043 3.3043 3.3522 3.3522 6.0785 6.0785 6.4814 6.4814 6.6791 6.6791 7.0375 7.0375 7.4481 7.4481 8.1650 8.1650 8.2076 8.2076 8.7775 8.7775 9.0622 9.0622 9.4691 9.4691 9.6083 9.6083 9.6414 9.6414 9.9399 9.9399 10.4630 10.4630 11.7241 11.7241 11.8351 11.8351 12.0197 12.0197 12.4338 12.4338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2985 0.1564 ( 3475 PWs) bands (ev): -4.9420 -4.9420 -4.2095 -4.2095 -3.1534 -3.1534 -2.7777 -2.7777 3.5813 3.5813 4.0229 4.0229 5.6516 5.6516 6.4900 6.4900 6.6272 6.6272 6.8803 6.8803 7.6004 7.6004 8.3631 8.3631 8.4182 8.4182 8.7824 8.7824 8.9603 8.9603 9.2286 9.2286 9.4558 9.4558 9.5849 9.5849 9.6478 9.6478 10.1940 10.1940 11.4054 11.4054 12.0111 12.0111 12.1363 12.1363 12.4232 12.4232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2985-0.3128 ( 3484 PWs) bands (ev): -4.4755 -4.4755 -4.4755 -4.4755 -3.1827 -3.1827 -3.1827 -3.1827 4.3707 4.3707 4.3707 4.3707 5.7598 5.7598 5.7598 5.7598 6.5405 6.5405 6.5405 6.5405 8.1418 8.1418 8.1418 8.1418 8.8237 8.8237 8.8237 8.8237 9.0348 9.0348 9.0348 9.0348 9.4383 9.4383 9.4384 9.4384 9.6328 9.6328 9.6328 9.6328 11.3303 11.3303 11.3303 11.3303 12.3050 12.3050 12.3050 12.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 3479 PWs) bands (ev): -5.7385 -5.7385 -3.7067 -3.7067 -2.3947 -2.3947 -1.9371 -1.9371 3.4555 3.4555 4.4163 4.4163 5.4036 5.4036 5.5834 5.5834 5.8667 5.8667 6.6883 6.6883 6.8948 6.8948 7.1686 7.1686 7.5787 7.5787 7.9259 7.9259 9.0220 9.0220 9.3351 9.3351 9.4383 9.4383 9.4515 9.4515 10.0805 10.0805 10.2032 10.2032 11.4189 11.4189 11.6798 11.6798 12.1837 12.1837 12.8067 12.8067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1564 ( 3472 PWs) bands (ev): -5.5291 -5.5291 -4.1712 -4.1712 -2.1951 -2.1951 -1.9390 -1.9390 3.5880 3.5880 4.9263 4.9263 5.0954 5.0954 5.2881 5.2881 5.9883 5.9883 6.2591 6.2591 6.7287 6.7287 7.5820 7.5820 7.6716 7.6716 8.1484 8.1484 9.1341 9.1341 9.1907 9.1907 9.4347 9.4347 9.7694 9.7694 9.9714 9.9714 10.1997 10.1997 11.3744 11.3744 11.7597 11.7597 12.0809 12.0809 12.2049 12.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3128 ( 3484 PWs) bands (ev): -4.9472 -4.9472 -4.9472 -4.9472 -1.9974 -1.9974 -1.9951 -1.9951 4.0575 4.0575 4.0732 4.0732 5.4914 5.4914 5.4968 5.4968 6.3604 6.3604 6.3781 6.3781 6.7459 6.7459 6.7707 6.7707 7.9005 7.9005 7.9702 7.9702 9.2281 9.2281 9.2304 9.2304 9.5615 9.5615 9.6026 9.6026 10.2114 10.2114 10.2184 10.2184 11.5740 11.5740 11.5837 11.5837 12.0282 12.0282 12.0894 12.0894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1492-0.0000 ( 3489 PWs) bands (ev): -5.5343 -5.5343 -3.7203 -3.7203 -2.4325 -2.4325 -2.3752 -2.3752 4.1035 4.1035 4.1667 4.1667 4.2688 4.2688 5.7201 5.7201 6.5573 6.5573 6.9561 6.9561 7.0963 7.0963 7.3661 7.3661 7.5144 7.5144 8.0904 8.0904 9.0915 9.0915 9.1950 9.1950 9.5212 9.5212 9.5885 9.5885 10.0406 10.0406 10.2771 10.2771 11.6587 11.6587 11.7990 11.7990 11.8681 11.8681 12.4040 12.4040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1492 0.1564 ( 3479 PWs) bands (ev): -5.3315 -5.3315 -4.0752 -4.0752 -2.5054 -2.5054 -2.2473 -2.2473 3.9222 3.9222 4.2495 4.2495 4.7680 4.7680 5.9920 5.9920 6.3461 6.3461 6.6854 6.6854 6.9920 6.9920 7.3141 7.3141 7.6205 7.6205 8.1828 8.1828 9.0840 9.0840 9.3196 9.3196 9.4887 9.4887 9.6777 9.6777 9.8685 9.8685 10.2593 10.2593 11.4400 11.4400 11.7094 11.7094 11.9405 11.9405 12.2147 12.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1492-0.3128 ( 3474 PWs) bands (ev): -4.7755 -4.7755 -4.7755 -4.7755 -2.3525 -2.3525 -2.3508 -2.3508 4.0086 4.0086 4.0240 4.0240 5.8084 5.8084 5.8349 5.8349 6.3158 6.3158 6.3276 6.3276 7.0393 7.0393 7.0673 7.0673 7.9618 7.9618 8.0121 8.0121 9.0091 9.0091 9.0104 9.0104 9.6191 9.6191 9.6474 9.6474 10.1128 10.1128 10.1209 10.1209 11.4601 11.4601 11.4779 11.4779 12.0006 12.0006 12.0055 12.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2985-0.0000 ( 3496 PWs) bands (ev): -4.9527 -4.9527 -4.1548 -4.1548 -2.7241 -2.7241 -2.5726 -2.5726 3.4989 3.4989 3.6013 3.6013 5.6178 5.6178 6.1286 6.1286 6.3317 6.3317 6.9328 6.9328 7.2248 7.2248 7.4111 7.4111 7.7696 7.7696 8.3827 8.3827 9.1420 9.1420 9.4492 9.4492 9.5751 9.5751 9.6855 9.6855 10.0732 10.0732 10.2405 10.2405 11.1785 11.1785 11.3727 11.3727 12.1518 12.1518 12.4101 12.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2985 0.1564 ( 3480 PWs) bands (ev): -4.7781 -4.7781 -4.1227 -4.1227 -3.0059 -3.0059 -2.6978 -2.6978 3.6892 3.6892 4.0757 4.0757 5.2073 5.2073 5.9302 5.9302 6.6131 6.6131 6.7026 6.7026 7.4531 7.4531 7.7878 7.7878 8.0832 8.0832 8.2451 8.2451 8.8945 8.8945 9.1744 9.1744 9.5729 9.5729 9.6085 9.6085 9.8972 9.8972 10.1409 10.1409 11.2018 11.2018 11.8232 11.8232 11.9991 11.9991 12.1863 12.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2985-0.3128 ( 3482 PWs) bands (ev): -4.3562 -4.3562 -4.3561 -4.3561 -3.0413 -3.0413 -3.0406 -3.0406 4.2757 4.2757 4.2894 4.2894 5.1261 5.1261 5.1425 5.1425 6.9410 6.9410 6.9571 6.9571 7.7240 7.7240 7.7676 7.7676 8.2360 8.2360 8.2453 8.2453 8.7774 8.7774 8.8234 8.8234 9.6620 9.6620 9.6699 9.6699 9.8081 9.8081 9.8086 9.8086 11.4413 11.4413 11.4608 11.4608 11.9360 11.9360 11.9589 11.9589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3502 PWs) bands (ev): -5.1525 -5.1525 -3.8712 -3.8712 -2.1455 -2.1455 -1.8715 -1.8715 3.9280 3.9280 4.3161 4.3161 5.1241 5.1241 5.2076 5.2076 5.7270 5.7270 6.0824 6.0824 6.1227 6.1227 6.9348 6.9348 7.1716 7.1716 8.0344 8.0344 8.8746 8.8746 8.9400 8.9400 9.3576 9.3576 9.5693 9.5693 10.0555 10.0555 10.1487 10.1487 11.2297 11.2297 11.5867 11.5867 11.7892 11.7892 12.1641 12.1642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1564 ( 3470 PWs) bands (ev): -4.9801 -4.9801 -4.0612 -4.0612 -2.1599 -2.1599 -1.9318 -1.9318 4.0257 4.0257 4.2929 4.2929 4.5339 4.5339 5.5601 5.5601 5.8193 5.8193 6.0171 6.0171 6.5570 6.5570 6.9649 6.9649 7.4913 7.4913 7.8067 7.8067 8.8370 8.8370 8.8538 8.8538 9.3961 9.3961 9.6641 9.6641 9.9718 9.9718 10.1094 10.1094 11.1756 11.1756 11.2295 11.2295 11.8816 11.8816 12.0873 12.0873 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 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 = 0.3333-0.0000-0.3128 ( 3476 PWs) bands (ev): -4.5353 -4.5353 -4.5350 -4.5350 -2.0757 -2.0757 -2.0725 -2.0725 3.9992 3.9992 4.0662 4.0662 4.8907 4.8907 4.9484 4.9484 6.4578 6.4578 6.4748 6.4748 6.5588 6.5588 6.5989 6.5989 7.8429 7.8429 7.8669 7.8669 8.8323 8.8323 8.8324 8.8324 9.2787 9.2787 9.3185 9.3185 10.0953 10.0953 10.1119 10.1119 10.9612 10.9612 10.9983 10.9983 12.4188 12.4188 12.4516 12.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1492-0.0000 ( 3461 PWs) bands (ev): -4.9788 -4.9788 -3.8399 -3.8399 -2.2300 -2.2300 -2.1802 -2.1802 4.1612 4.1612 4.2557 4.2557 4.5380 4.5380 5.1694 5.1694 5.8860 5.8860 6.5094 6.5094 6.5784 6.5784 6.7157 6.7157 7.2822 7.2822 7.4206 7.4206 8.9758 8.9758 9.0419 9.0419 9.4427 9.4427 9.6383 9.6383 10.0569 10.0569 10.1341 10.1341 11.3013 11.3013 11.5359 11.5359 11.7793 11.7793 11.9638 11.9638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1492 0.1564 ( 3486 PWs) bands (ev): -4.8143 -4.8143 -3.9862 -3.9862 -2.3153 -2.3153 -2.1875 -2.1875 3.7125 3.7125 4.0895 4.0895 4.9126 4.9126 5.3094 5.3094 5.8674 5.8674 6.5281 6.5281 6.6173 6.6173 7.0142 7.0142 7.3543 7.3543 7.7928 7.7928 8.8729 8.8729 9.0667 9.0667 9.3933 9.3933 9.6402 9.6402 9.9681 9.9681 10.0940 10.0940 10.9973 10.9973 11.4326 11.4326 11.8152 11.8152 12.5844 12.5844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1492-0.3128 ( 3480 PWs) bands (ev): -4.3989 -4.3989 -4.3987 -4.3987 -2.2889 -2.2889 -2.2865 -2.2865 3.6477 3.6477 3.6731 3.6731 5.2639 5.2639 5.2794 5.2794 6.1711 6.1711 6.1880 6.1880 6.9517 6.9517 6.9997 6.9997 7.9055 7.9055 7.9216 7.9216 8.8641 8.8641 8.8670 8.8670 9.4343 9.4343 9.4708 9.4708 10.0051 10.0051 10.0151 10.0151 11.0859 11.0859 11.1120 11.1120 12.3003 12.3003 12.3135 12.3135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2985-0.0000 ( 3477 PWs) bands (ev): -4.5075 -4.5075 -3.9810 -3.9810 -2.5601 -2.5601 -2.4499 -2.4499 3.9302 3.9302 4.2750 4.2750 4.8960 4.8960 5.1444 5.1444 5.6550 5.6550 6.1391 6.1391 6.5780 6.5780 6.9094 6.9094 7.3776 7.3776 7.5545 7.5545 9.1829 9.1829 9.3964 9.3964 9.4771 9.4771 9.6692 9.6692 9.9870 9.9870 10.0136 10.0136 11.1378 11.1378 11.3089 11.3089 11.9305 11.9305 12.2406 12.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2985 0.1564 ( 3485 PWs) bands (ev): -4.3766 -4.3766 -3.9677 -3.9677 -2.6765 -2.6765 -2.5443 -2.5443 3.6410 3.6410 4.1691 4.1691 4.3955 4.3955 5.1154 5.1154 5.8915 5.8915 6.6105 6.6105 7.1579 7.1579 7.2792 7.2792 7.5481 7.5481 7.6453 7.6453 9.1503 9.1503 9.2336 9.2336 9.5047 9.5047 9.6407 9.6407 9.9552 9.9552 9.9759 9.9759 11.1575 11.1575 11.6205 11.6205 11.9016 11.9016 12.1578 12.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2985-0.3128 ( 3480 PWs) bands (ev): -4.0970 -4.0970 -4.0970 -4.0970 -2.7193 -2.7193 -2.7184 -2.7184 3.7297 3.7297 3.7422 3.7422 4.4089 4.4089 4.4183 4.4183 6.8970 6.8970 6.9528 6.9528 7.2957 7.2957 7.3738 7.3738 7.9717 7.9717 7.9771 7.9771 8.8878 8.8878 8.8976 8.8976 9.6802 9.6802 9.6882 9.6882 9.8638 9.8638 9.8715 9.8715 11.5138 11.5138 11.5236 11.5236 12.0245 12.0245 12.0625 12.0625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3474 PWs) bands (ev): -4.4104 -4.4104 -4.4104 -4.4104 -1.9248 -1.9248 -1.9248 -1.9248 4.1207 4.1207 4.1207 4.1207 5.2715 5.2715 5.2715 5.2715 5.4387 5.4387 5.4387 5.4387 6.3284 6.3284 6.3284 6.3284 7.5920 7.5920 7.5920 7.5920 8.9263 8.9263 8.9263 8.9263 9.5561 9.5561 9.5561 9.5561 9.8782 9.8782 9.8782 9.8782 11.4076 11.4076 11.4076 11.4076 11.7176 11.7176 11.7176 11.7176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1564 ( 3496 PWs) bands (ev): -4.3466 -4.3466 -4.3461 -4.3461 -2.0436 -2.0436 -2.0415 -2.0415 3.7842 3.7842 3.8115 3.8115 5.1190 5.1190 5.1820 5.1820 6.1253 6.1253 6.2502 6.2502 6.6772 6.6772 6.6810 6.6810 7.2369 7.2369 7.2381 7.2381 8.7287 8.7287 8.7424 8.7424 9.4399 9.4399 9.4650 9.4650 9.8811 9.8811 9.8992 9.8992 11.0139 11.0139 11.0371 11.0371 12.2382 12.2382 12.2678 12.2678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3128 ( 3488 PWs) bands (ev): -4.2764 -4.2764 -4.2758 -4.2758 -2.1674 -2.1674 -2.1644 -2.1644 3.5704 3.5704 3.6149 3.6149 5.2472 5.2472 5.2609 5.2609 6.4027 6.4027 6.4879 6.4879 6.5945 6.5945 6.6091 6.6091 7.7808 7.7808 7.8255 7.8255 8.5786 8.5786 8.5790 8.5790 9.0318 9.0318 9.0681 9.0681 9.8856 9.8856 9.9061 9.9061 10.7603 10.7603 10.8023 10.8023 12.3553 12.3553 12.3838 12.3838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492 0.0000 ( 3480 PWs) bands (ev): -4.2987 -4.2987 -4.2985 -4.2985 -2.1045 -2.1045 -2.1006 -2.1006 4.1715 4.1715 4.1984 4.1984 4.7700 4.7700 4.8022 4.8022 5.8666 5.8666 5.8889 5.8889 6.3817 6.3817 6.3967 6.3967 7.4163 7.4163 7.4268 7.4268 8.8368 8.8368 8.8821 8.8821 9.5756 9.5756 9.5935 9.5935 9.8900 9.8900 9.9045 9.9045 11.2500 11.2500 11.2614 11.2614 11.7127 11.7127 11.7147 11.7147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492 0.1564 ( 3474 PWs) bands (ev): -4.2380 -4.2380 -4.2367 -4.2367 -2.1930 -2.1930 -2.1870 -2.1870 3.4230 3.4230 3.7802 3.7802 5.1743 5.1743 5.4189 5.4189 5.5499 5.5499 6.3324 6.3324 6.5055 6.5055 6.9376 6.9376 7.2945 7.2945 7.4957 7.4957 8.8838 8.8838 8.9818 8.9818 9.4190 9.4190 9.5475 9.5475 9.8888 9.8888 9.9092 9.9092 10.9081 10.9081 11.4340 11.4340 12.0150 12.0150 12.0225 12.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492-0.3128 ( 3472 PWs) bands (ev): -4.1706 -4.1706 -4.1700 -4.1700 -2.2853 -2.2853 -2.2832 -2.2832 3.2896 3.2896 3.3095 3.3095 5.2272 5.2272 5.2577 5.2577 6.0435 6.0435 6.0896 6.0896 7.0378 7.0378 7.1083 7.1083 7.7934 7.7934 7.8191 7.8191 8.9201 8.9201 8.9253 8.9253 9.2099 9.2099 9.2503 9.2503 9.8942 9.8942 9.9088 9.9088 10.9754 10.9754 11.0024 11.0024 12.6227 12.6227 12.6468 12.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2985 0.0000 ( 3488 PWs) bands (ev): -4.0705 -4.0705 -4.0695 -4.0695 -2.4432 -2.4432 -2.4367 -2.4367 4.3357 4.3357 4.3360 4.3360 4.7772 4.7772 4.7776 4.7776 5.4655 5.4655 5.5512 5.5512 6.4449 6.4449 6.5320 6.5320 7.0217 7.0217 7.0688 7.0688 9.2649 9.2649 9.3218 9.3218 9.6177 9.6177 9.6468 9.6468 9.9077 9.9077 9.9255 9.9255 11.3509 11.3509 11.3607 11.3607 11.8261 11.8261 11.9044 11.9044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2985 0.1564 ( 3470 PWs) bands (ev): -4.0155 -4.0155 -4.0142 -4.0142 -2.4856 -2.4856 -2.4805 -2.4805 3.5535 3.5535 3.8316 3.8316 4.2760 4.2760 4.4970 4.4970 6.2477 6.2477 6.5315 6.5315 6.9386 6.9386 7.0484 7.0484 7.2517 7.2517 7.2966 7.2966 9.3170 9.3170 9.3444 9.3444 9.4239 9.4239 9.6710 9.6710 9.9051 9.9051 9.9255 9.9255 11.2763 11.2763 11.5917 11.5917 11.7013 11.7013 12.0075 12.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2985-0.3128 ( 3468 PWs) bands (ev): -3.9551 -3.9551 -3.9548 -3.9548 -2.5321 -2.5321 -2.5315 -2.5315 3.3413 3.3413 3.3458 3.3458 4.0654 4.0654 4.0691 4.0691 6.8758 6.8758 6.9332 6.9332 7.2128 7.2128 7.3087 7.3087 7.9574 7.9574 7.9587 7.9587 8.9763 8.9763 8.9877 8.9877 9.6584 9.6584 9.6769 9.6769 9.9129 9.9129 9.9162 9.9162 11.5174 11.5174 11.5188 11.5188 12.0762 12.0762 12.1194 12.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1492-0.1564 ( 3480 PWs) bands (ev): -5.5288 -5.5288 -4.1564 -4.1564 -2.5951 -2.5951 -2.2859 -2.2859 3.7833 3.7833 4.1733 4.1733 4.9096 4.9096 6.5389 6.5389 6.6200 6.6200 6.8933 6.8933 6.9696 6.9696 7.6886 7.6886 7.7998 7.7998 8.8382 8.8382 9.2466 9.2466 9.3926 9.3926 9.4895 9.4895 9.5510 9.5510 9.5734 9.5734 10.2069 10.2069 11.3310 11.3310 11.6892 11.6892 12.5870 12.5870 12.6574 12.6574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2985-0.1564 ( 3475 PWs) bands (ev): -4.9420 -4.9420 -4.2095 -4.2095 -3.1535 -3.1535 -2.7777 -2.7777 3.5813 3.5813 4.0229 4.0229 5.6516 5.6516 6.4900 6.4900 6.6272 6.6272 6.8803 6.8803 7.6004 7.6004 8.3631 8.3631 8.4182 8.4182 8.7824 8.7824 8.9603 8.9603 9.2286 9.2286 9.4558 9.4558 9.5848 9.5848 9.6478 9.6478 10.1940 10.1940 11.4054 11.4054 12.0111 12.0111 12.1363 12.1363 12.4232 12.4232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1492-0.1564 ( 3479 PWs) bands (ev): -5.3315 -5.3315 -4.0752 -4.0752 -2.5054 -2.5054 -2.2473 -2.2473 3.9223 3.9223 4.2495 4.2495 4.7680 4.7680 5.9920 5.9920 6.3461 6.3461 6.6854 6.6854 6.9921 6.9921 7.3141 7.3141 7.6205 7.6205 8.1828 8.1828 9.0840 9.0840 9.3196 9.3196 9.4887 9.4887 9.6777 9.6777 9.8686 9.8686 10.2593 10.2593 11.4400 11.4400 11.7094 11.7094 11.9405 11.9405 12.2147 12.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.2985-0.1564 ( 3480 PWs) bands (ev): -4.7781 -4.7781 -4.1227 -4.1227 -3.0060 -3.0060 -2.6978 -2.6978 3.6892 3.6892 4.0757 4.0757 5.2074 5.2074 5.9302 5.9302 6.6131 6.6131 6.7026 6.7026 7.4531 7.4531 7.7878 7.7878 8.0832 8.0832 8.2451 8.2451 8.8945 8.8945 9.1744 9.1744 9.5729 9.5729 9.6085 9.6085 9.8972 9.8972 10.1408 10.1408 11.2018 11.2018 11.8232 11.8232 11.9991 11.9991 12.1863 12.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1492-0.1564 ( 3486 PWs) bands (ev): -4.8143 -4.8143 -3.9862 -3.9862 -2.3153 -2.3153 -2.1875 -2.1875 3.7125 3.7125 4.0895 4.0895 4.9126 4.9126 5.3094 5.3094 5.8674 5.8674 6.5281 6.5281 6.6173 6.6173 7.0142 7.0142 7.3543 7.3543 7.7928 7.7928 8.8729 8.8729 9.0667 9.0667 9.3933 9.3933 9.6402 9.6402 9.9681 9.9681 10.0940 10.0940 10.9973 10.9973 11.4326 11.4326 11.8152 11.8152 12.5844 12.5844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2985-0.1564 ( 3485 PWs) bands (ev): -4.3766 -4.3766 -3.9677 -3.9677 -2.6765 -2.6765 -2.5443 -2.5443 3.6410 3.6410 4.1691 4.1691 4.3955 4.3955 5.1154 5.1154 5.8915 5.8915 6.6105 6.6105 7.1579 7.1579 7.2792 7.2792 7.5481 7.5481 7.6453 7.6453 9.1503 9.1503 9.2337 9.2337 9.5047 9.5047 9.6407 9.6407 9.9552 9.9552 9.9759 9.9759 11.1575 11.1575 11.6205 11.6205 11.9016 11.9016 12.1578 12.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1492-0.1564 ( 3474 PWs) bands (ev): -4.2380 -4.2380 -4.2367 -4.2367 -2.1930 -2.1930 -2.1871 -2.1871 3.4230 3.4230 3.7802 3.7802 5.1743 5.1743 5.4189 5.4189 5.5499 5.5499 6.3324 6.3324 6.5055 6.5055 6.9376 6.9376 7.2945 7.2945 7.4957 7.4957 8.8838 8.8838 8.9818 8.9818 9.4190 9.4190 9.5475 9.5475 9.8888 9.8888 9.9092 9.9092 10.9081 10.9081 11.4340 11.4340 12.0150 12.0150 12.0225 12.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2985-0.1564 ( 3470 PWs) bands (ev): -4.0155 -4.0155 -4.0142 -4.0142 -2.4856 -2.4856 -2.4805 -2.4805 3.5535 3.5535 3.8317 3.8317 4.2760 4.2760 4.4970 4.4970 6.2477 6.2477 6.5315 6.5315 6.9386 6.9386 7.0484 7.0484 7.2517 7.2517 7.2966 7.2966 9.3170 9.3170 9.3444 9.3444 9.4239 9.4239 9.6710 9.6710 9.9051 9.9051 9.9255 9.9255 11.2762 11.2762 11.5917 11.5917 11.7013 11.7013 12.0075 12.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6161 ev ! total energy = -205.91234866 Ry Harris-Foulkes estimate = -205.91234866 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 5.68626182 Ry hartree contribution = 31.49951740 Ry xc contribution = -87.73301181 Ry ewald contribution = -155.36511607 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 14 iterations Writing output data file FeSe2.save init_run : 2.79s CPU 3.10s WALL ( 1 calls) electrons : 79.38s CPU 80.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.50s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 67.01s CPU 67.81s WALL ( 14 calls) sum_band : 11.22s CPU 11.34s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.08s WALL ( 15 calls) newd : 1.01s CPU 1.03s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.14s WALL ( 1276 calls) cegterg : 64.78s CPU 65.51s WALL ( 616 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.73s WALL ( 616 calls) addusdens : 0.33s CPU 0.33s WALL ( 14 calls) Called by *egterg: h_psi : 48.76s CPU 50.17s WALL ( 2297 calls) s_psi : 2.86s CPU 2.90s WALL ( 2297 calls) g_psi : 0.04s CPU 0.07s WALL ( 1637 calls) cdiaghg : 9.77s CPU 9.20s WALL ( 2253 calls) cegterg:over : 2.10s CPU 1.82s WALL ( 1637 calls) cegterg:upda : 0.27s CPU 0.79s WALL ( 1637 calls) cegterg:last : 0.15s CPU 0.41s WALL ( 616 calls) Called by h_psi: h_psi:vloc : 45.60s CPU 46.06s WALL ( 2297 calls) h_psi:vnl : 3.14s CPU 4.04s WALL ( 2297 calls) add_vuspsi : 1.45s CPU 2.01s WALL ( 2297 calls) General routines calbec : 2.37s CPU 2.68s WALL ( 2913 calls) fft : 0.19s CPU 0.23s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 54.76s CPU 53.80s WALL ( 355960 calls) interpolate : 0.07s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 52.99s CPU 41.50s WALL ( 356525 calls) PWSCF : 1m25.88s CPU 1m29.26s WALL This run was terminated on: 16:36:24 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=