Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 35 10 1204 811 128 Max 48 36 11 1206 828 131 Sum 1667 1293 375 43393 29543 4673 bravais-lattice index = 14 lattice parameter (alat) = 9.4378 a.u. unit-cell volume = 699.0919 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 9.437765 celldm(2)= 1.000000 celldm(3)= 0.844651 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.174957 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.174957 0.984576 0.000000 ) a(3) = ( 0.000000 0.000000 0.844651 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.177697 -0.000000 ) b(2) = ( 0.000000 1.015665 -0.000000 ) b(3) = ( 0.000000 0.000000 1.183921 ) PseudoPot. # 1 for Fe read from file: /users/gautes/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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4223256 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4223256 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1973201), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3946402), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5919603), wk = 0.0066667 k( 5) = ( 0.0000000 0.2031331 -0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2031331 0.1973201), wk = 0.0266667 k( 7) = ( 0.0000000 0.2031331 0.3946402), wk = 0.0266667 k( 8) = ( 0.0000000 0.2031331 -0.5919603), wk = 0.0133333 k( 9) = ( 0.0000000 0.4062662 -0.0000000), wk = 0.0133333 k( 10) = ( 0.0000000 0.4062662 0.1973201), wk = 0.0266667 k( 11) = ( 0.0000000 0.4062662 0.3946402), wk = 0.0266667 k( 12) = ( 0.0000000 0.4062662 -0.5919603), wk = 0.0133333 k( 13) = ( 0.2000000 0.0355395 -0.0000000), wk = 0.0133333 k( 14) = ( 0.2000000 0.0355395 0.1973201), wk = 0.0266667 k( 15) = ( 0.2000000 0.0355395 0.3946402), wk = 0.0266667 k( 16) = ( 0.2000000 0.0355395 -0.5919603), wk = 0.0133333 k( 17) = ( 0.2000000 0.2386726 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.2386726 0.1973201), wk = 0.0266667 k( 19) = ( 0.2000000 0.2386726 0.3946402), wk = 0.0266667 k( 20) = ( 0.2000000 0.2386726 -0.5919603), wk = 0.0133333 k( 21) = ( 0.2000000 0.4418057 -0.0000000), wk = 0.0133333 k( 22) = ( 0.2000000 0.4418057 0.1973201), wk = 0.0266667 k( 23) = ( 0.2000000 0.4418057 0.3946402), wk = 0.0266667 k( 24) = ( 0.2000000 0.4418057 -0.5919603), wk = 0.0133333 k( 25) = ( 0.2000000 -0.3707267 0.0000000), wk = 0.0133333 k( 26) = ( 0.2000000 -0.3707267 0.1973201), wk = 0.0266667 k( 27) = ( 0.2000000 -0.3707267 0.3946402), wk = 0.0266667 k( 28) = ( 0.2000000 -0.3707267 -0.5919603), wk = 0.0133333 k( 29) = ( 0.2000000 -0.1675936 -0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 -0.1675936 0.1973201), wk = 0.0266667 k( 31) = ( 0.2000000 -0.1675936 0.3946402), wk = 0.0266667 k( 32) = ( 0.2000000 -0.1675936 -0.5919603), wk = 0.0133333 k( 33) = ( 0.4000000 0.0710789 -0.0000000), wk = 0.0133333 k( 34) = ( 0.4000000 0.0710789 0.1973201), wk = 0.0266667 k( 35) = ( 0.4000000 0.0710789 0.3946402), wk = 0.0266667 k( 36) = ( 0.4000000 0.0710789 -0.5919603), wk = 0.0133333 k( 37) = ( 0.4000000 0.2742120 -0.0000000), wk = 0.0133333 k( 38) = ( 0.4000000 0.2742120 0.1973201), wk = 0.0266667 k( 39) = ( 0.4000000 0.2742120 0.3946402), wk = 0.0266667 k( 40) = ( 0.4000000 0.2742120 -0.5919603), wk = 0.0133333 k( 41) = ( 0.4000000 0.4773451 -0.0000000), wk = 0.0133333 k( 42) = ( 0.4000000 0.4773451 0.1973201), wk = 0.0266667 k( 43) = ( 0.4000000 0.4773451 0.3946402), wk = 0.0266667 k( 44) = ( 0.4000000 0.4773451 -0.5919603), wk = 0.0133333 k( 45) = ( 0.4000000 -0.3351872 -0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 -0.3351872 0.1973201), wk = 0.0266667 k( 47) = ( 0.4000000 -0.3351872 0.3946402), wk = 0.0266667 k( 48) = ( 0.4000000 -0.3351872 -0.5919603), wk = 0.0133333 k( 49) = ( 0.4000000 -0.1320541 -0.0000000), wk = 0.0133333 k( 50) = ( 0.4000000 -0.1320541 0.1973201), wk = 0.0266667 k( 51) = ( 0.4000000 -0.1320541 0.3946402), wk = 0.0266667 k( 52) = ( 0.4000000 -0.1320541 -0.5919603), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0266667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0266667 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 13) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0133333 k( 14) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0266667 k( 15) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 16) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0266667 k( 19) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 22) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0266667 k( 23) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 25) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 26) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0266667 k( 27) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 29) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0266667 k( 31) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0133333 k( 34) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0266667 k( 35) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 37) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 38) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0266667 k( 39) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 40) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 41) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0266667 k( 43) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 44) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0266667 k( 47) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 48) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 49) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 50) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0266667 k( 51) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 52) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 Dense grid: 43393 G-vectors FFT dimensions: ( 48, 48, 40) Smooth grid: 29543 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 224, 56) NL pseudopotentials 0.70 Mb ( 112, 408) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1206) G-vector shells 0.00 Mb ( 626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 224, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.70 Mb ( 408, 2, 56) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 45.97629, renormalised to 46.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 19.2 secs total energy = -77.95519707 Ry Harris-Foulkes estimate = -140.38348853 Ry estimated scf accuracy < 72.37172240 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 33.6 secs total energy = -122.46607451 Ry Harris-Foulkes estimate = -240.78047764 Ry estimated scf accuracy < 309.12432571 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 44.7 secs total energy = -130.49435902 Ry Harris-Foulkes estimate = -142.75551057 Ry estimated scf accuracy < 54.95937666 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 54.0 secs total energy = -132.54499744 Ry Harris-Foulkes estimate = -133.44789108 Ry estimated scf accuracy < 7.28969839 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 59.8 secs total energy = -132.93353113 Ry Harris-Foulkes estimate = -132.74634218 Ry estimated scf accuracy < 1.84421558 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.6 secs total energy = -132.43401011 Ry Harris-Foulkes estimate = -133.37959038 Ry estimated scf accuracy < 8.83475587 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 1.4 total cpu time spent up to now is 72.5 secs total energy = -132.06717091 Ry Harris-Foulkes estimate = -132.63118064 Ry estimated scf accuracy < 2.36658707 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 4.3 total cpu time spent up to now is 80.7 secs total energy = -132.48995083 Ry Harris-Foulkes estimate = -132.76979056 Ry estimated scf accuracy < 3.84791501 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 1.1 total cpu time spent up to now is 86.5 secs total energy = -132.53715529 Ry Harris-Foulkes estimate = -132.56740696 Ry estimated scf accuracy < 0.85914560 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 1.0 total cpu time spent up to now is 92.2 secs total energy = -132.49152965 Ry Harris-Foulkes estimate = -132.54827702 Ry estimated scf accuracy < 0.46429122 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.1 total cpu time spent up to now is 98.5 secs total energy = -132.53084253 Ry Harris-Foulkes estimate = -132.53256250 Ry estimated scf accuracy < 0.00610860 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 7.3 total cpu time spent up to now is 111.2 secs total energy = -132.54048573 Ry Harris-Foulkes estimate = -132.54052026 Ry estimated scf accuracy < 0.00209591 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 4.1 total cpu time spent up to now is 118.7 secs total energy = -132.53994021 Ry Harris-Foulkes estimate = -132.54079086 Ry estimated scf accuracy < 0.00889054 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 1.2 total cpu time spent up to now is 124.6 secs total energy = -132.54016987 Ry Harris-Foulkes estimate = -132.54023266 Ry estimated scf accuracy < 0.00093595 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.3 total cpu time spent up to now is 130.5 secs total energy = -132.54012771 Ry Harris-Foulkes estimate = -132.54019907 Ry estimated scf accuracy < 0.00035050 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 3.9 total cpu time spent up to now is 138.2 secs total energy = -132.54018314 Ry Harris-Foulkes estimate = -132.54019744 Ry estimated scf accuracy < 0.00011322 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 1.4 total cpu time spent up to now is 144.1 secs total energy = -132.54017750 Ry Harris-Foulkes estimate = -132.54018924 Ry estimated scf accuracy < 0.00002507 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 3.9 total cpu time spent up to now is 153.1 secs total energy = -132.54018060 Ry Harris-Foulkes estimate = -132.54019772 Ry estimated scf accuracy < 0.00016721 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 2.4 total cpu time spent up to now is 159.9 secs total energy = -132.54018582 Ry Harris-Foulkes estimate = -132.54018706 Ry estimated scf accuracy < 0.00000836 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 166.2 secs total energy = -132.54018651 Ry Harris-Foulkes estimate = -132.54018656 Ry estimated scf accuracy < 0.00000022 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 5.0 total cpu time spent up to now is 177.4 secs total energy = -132.54018683 Ry Harris-Foulkes estimate = -132.54018693 Ry estimated scf accuracy < 0.00000090 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 2.2 total cpu time spent up to now is 183.9 secs total energy = -132.54018686 Ry Harris-Foulkes estimate = -132.54018687 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 3.9 total cpu time spent up to now is 191.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3691 PWs) bands (ev): 1.8539 1.8539 4.4192 4.4192 4.8057 4.8057 6.7504 6.7504 7.8623 7.8623 8.0948 8.0948 8.6149 8.6149 8.6535 8.6535 9.9488 9.9488 10.4079 10.4079 10.8360 10.8360 11.0982 11.0982 11.7404 11.7404 12.6221 12.6221 12.6377 12.6377 12.7661 12.7661 13.4151 13.4151 13.5078 13.5078 14.3022 14.3022 14.3445 14.3445 14.8858 14.8858 15.1919 15.1919 15.5419 15.5419 15.6599 15.6599 16.2560 16.2560 17.0938 17.0938 17.2285 17.2285 17.2521 17.2521 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 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 0.1973 ( 3693 PWs) bands (ev): 2.0531 2.0531 4.5510 4.5510 4.9787 4.9787 6.6136 6.6136 6.9225 6.9225 7.6264 7.6264 8.7481 8.7481 9.1349 9.1349 9.6159 9.6159 10.0912 10.0912 11.4452 11.4452 11.7729 11.7729 11.9862 11.9862 12.2884 12.2884 12.5272 12.5272 13.0320 13.0320 13.4078 13.4078 13.4825 13.4825 14.3209 14.3209 14.3823 14.3823 14.8646 14.8646 15.2797 15.2797 15.4479 15.4479 15.4762 15.4762 15.6676 15.6676 16.5441 16.5441 17.2026 17.2026 18.1482 18.1482 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 0.9999 0.9999 0.0328 0.0328 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3946 ( 3681 PWs) bands (ev): 2.6405 2.6405 4.6173 4.6173 5.4422 5.4422 5.4930 5.4930 6.8093 6.8093 7.1071 7.1071 8.1714 8.1714 9.2407 9.2407 9.9378 9.9378 10.1342 10.1342 10.9189 10.9189 11.4296 11.4296 12.3776 12.3776 12.7370 12.7370 12.9644 12.9644 13.0831 13.0831 13.5371 13.5371 14.1654 14.1654 14.2745 14.2745 14.4509 14.4509 14.8458 14.8458 15.0749 15.0749 15.1716 15.1716 15.9051 15.9051 16.1385 16.1385 17.0305 17.0305 17.0976 17.0976 18.1522 18.1522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5920 ( 3666 PWs) bands (ev): 3.5782 3.5782 3.5782 3.5782 5.9211 5.9211 5.9211 5.9211 6.2975 6.2975 6.2975 6.2975 8.8441 8.8441 8.8441 8.8441 10.0515 10.0515 10.0515 10.0515 10.8139 10.8139 10.8139 10.8139 12.7246 12.7246 12.7246 12.7246 12.9531 12.9531 12.9531 12.9531 13.8706 13.8706 13.8706 13.8706 14.5508 14.5508 14.5508 14.5508 15.3827 15.3827 15.3827 15.3827 15.9499 15.9499 15.9499 15.9499 16.7612 16.7612 16.7612 16.7612 18.0043 18.0043 18.0043 18.0043 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 0.8035 0.8035 0.8035 0.8035 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 0.2031-0.0000 ( 3679 PWs) bands (ev): 2.0197 2.0197 4.1306 4.1306 4.6809 4.6809 7.0197 7.0197 7.8761 7.8761 8.1750 8.1750 8.6148 8.6148 8.6907 8.6907 9.8779 9.8779 10.3040 10.3040 10.6672 10.6672 10.8292 10.8292 11.9535 11.9535 12.6685 12.6685 12.7891 12.7891 12.9660 12.9660 13.2780 13.2780 13.8308 13.8308 14.1648 14.1648 14.3319 14.3319 14.8532 14.8532 15.2157 15.2157 15.3350 15.3350 15.7247 15.7247 15.9446 15.9446 17.1941 17.1941 17.2292 17.2292 17.4923 17.4923 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031 0.1973 ( 3691 PWs) bands (ev): 2.2164 2.2164 4.2875 4.2875 4.8423 4.8423 6.6807 6.6807 7.1930 7.1930 7.6874 7.6874 8.5589 8.5589 9.0125 9.0125 9.4891 9.4891 10.2729 10.2729 11.6170 11.6170 11.6788 11.6788 12.0182 12.0182 12.1473 12.1473 12.6710 12.6710 13.1252 13.1252 13.3478 13.3478 13.6405 13.6405 14.2430 14.2430 14.3876 14.3876 14.9624 14.9624 15.0230 15.0230 15.2792 15.2792 15.5177 15.5177 15.7326 15.7326 16.3632 16.3632 17.3463 17.3463 17.9707 17.9707 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031 0.3946 ( 3675 PWs) bands (ev): 2.7961 2.7961 4.5817 4.5817 5.1857 5.1857 5.5193 5.5193 6.6865 6.6865 7.1737 7.1737 8.2290 8.2290 9.1319 9.1319 9.8502 9.8502 10.4571 10.4571 11.0799 11.0799 11.4223 11.4223 12.4252 12.4252 12.5678 12.5678 12.9236 12.9236 13.2732 13.2732 13.4094 13.4094 13.9541 13.9541 14.3085 14.3085 14.6303 14.6303 14.9634 14.9634 15.0196 15.0196 15.1890 15.1890 15.7011 15.7011 15.9341 15.9341 16.7640 16.7640 17.3024 17.3024 17.9550 17.9550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031-0.5920 ( 3674 PWs) bands (ev): 3.7162 3.7162 3.7168 3.7168 5.6746 5.6746 5.6890 5.6890 6.2231 6.2231 6.2398 6.2398 9.0078 9.0078 9.0156 9.0156 10.0975 10.0975 10.1045 10.1045 10.8007 10.8007 10.8018 10.8018 12.7542 12.7542 12.7731 12.7731 12.9481 12.9481 12.9592 12.9592 13.8445 13.8445 13.8451 13.8451 14.5750 14.5750 14.5781 14.5781 15.3029 15.3029 15.3091 15.3091 15.6913 15.6913 15.6964 15.6964 16.8933 16.8933 16.9055 16.9055 17.8812 17.8812 17.8924 17.8924 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 0.9993 0.9993 0.9989 0.9989 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 0.4063-0.0000 ( 3691 PWs) bands (ev): 2.4564 2.4564 3.4143 3.4143 4.6791 4.6791 7.2328 7.2328 8.0351 8.0351 8.1948 8.1948 8.6890 8.6890 8.8608 8.8608 9.6807 9.6807 10.2249 10.2249 10.4038 10.4038 10.5502 10.5502 12.1862 12.1862 12.5121 12.5121 12.6461 12.6461 13.3760 13.3760 13.5309 13.5309 14.0647 14.0647 14.3070 14.3070 14.3796 14.3796 14.7659 14.7659 14.9768 14.9768 15.0390 15.0390 15.3729 15.3729 16.1605 16.1605 17.1946 17.1946 17.4173 17.4173 17.8643 17.8643 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 0.8941 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4063 0.1973 ( 3692 PWs) bands (ev): 2.6445 2.6445 3.5993 3.5993 4.8296 4.8296 6.9251 6.9251 7.2306 7.2306 7.9539 7.9539 8.1932 8.1932 8.9949 8.9949 9.3504 9.3504 10.5342 10.5342 11.3783 11.3783 11.7643 11.7643 11.8247 11.8247 12.5337 12.5337 12.7176 12.7176 12.9589 12.9589 13.3758 13.3758 13.9498 13.9498 14.0701 14.0701 14.5164 14.5164 14.7753 14.7753 15.0704 15.0704 15.3170 15.3170 15.4276 15.4276 15.6315 15.6315 16.0504 16.0504 17.5897 17.5897 18.1685 18.1685 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 0.9981 0.9981 0.1317 0.1317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4063 0.3946 ( 3677 PWs) bands (ev): 3.1967 3.1967 4.1212 4.1212 5.1028 5.1028 5.7184 5.7184 6.2769 6.2769 7.2099 7.2099 8.2806 8.2806 9.2509 9.2509 9.7445 9.7445 10.6716 10.6716 11.3672 11.3672 11.5988 11.5988 12.2186 12.2186 12.6109 12.6109 12.8280 12.8280 13.1426 13.1426 13.5523 13.5523 13.7300 13.7300 14.2486 14.2486 14.7763 14.7763 15.0520 15.0520 15.1519 15.1519 15.2141 15.2141 15.3439 15.3439 15.5737 15.5737 16.4615 16.4615 17.4552 17.4552 18.0020 18.0020 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 0.9861 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4063-0.5920 ( 3674 PWs) bands (ev): 4.0468 4.0468 4.0477 4.0477 5.1432 5.1432 5.1479 5.1479 6.2203 6.2203 6.2253 6.2253 9.1289 9.1289 9.1323 9.1323 10.3007 10.3007 10.3031 10.3031 10.8280 10.8280 10.8282 10.8282 12.6590 12.6590 12.6698 12.6698 13.0695 13.0695 13.0749 13.0749 13.8164 13.8164 13.8166 13.8166 14.4729 14.4729 14.4762 14.4762 15.1969 15.1969 15.1982 15.1982 15.3609 15.3609 15.3670 15.3670 17.0968 17.0968 17.1049 17.1049 17.7572 17.7572 17.7652 17.7652 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 0.9531 0.9531 0.9284 0.9284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0355-0.0000 ( 3679 PWs) bands (ev): 2.0197 2.0197 4.1306 4.1306 4.6809 4.6809 7.0197 7.0197 7.8761 7.8761 8.1750 8.1750 8.6148 8.6148 8.6907 8.6907 9.8779 9.8779 10.3040 10.3040 10.6672 10.6672 10.8292 10.8292 11.9535 11.9535 12.6685 12.6685 12.7891 12.7891 12.9660 12.9660 13.2780 13.2780 13.8308 13.8308 14.1648 14.1648 14.3319 14.3319 14.8532 14.8532 15.2157 15.2157 15.3350 15.3350 15.7247 15.7247 15.9446 15.9446 17.1941 17.1941 17.2292 17.2292 17.4923 17.4923 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0355 0.1973 ( 3691 PWs) bands (ev): 2.2164 2.2164 4.2875 4.2875 4.8423 4.8423 6.6807 6.6807 7.1930 7.1930 7.6874 7.6874 8.5589 8.5589 9.0125 9.0125 9.4891 9.4891 10.2729 10.2729 11.6170 11.6170 11.6788 11.6788 12.0182 12.0182 12.1473 12.1473 12.6710 12.6710 13.1252 13.1252 13.3478 13.3478 13.6405 13.6405 14.2430 14.2430 14.3876 14.3876 14.9624 14.9624 15.0230 15.0230 15.2792 15.2792 15.5177 15.5177 15.7326 15.7326 16.3632 16.3632 17.3463 17.3463 17.9707 17.9707 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0355 0.3946 ( 3675 PWs) bands (ev): 2.7961 2.7961 4.5817 4.5817 5.1857 5.1857 5.5193 5.5193 6.6865 6.6865 7.1737 7.1737 8.2290 8.2290 9.1319 9.1319 9.8502 9.8502 10.4571 10.4571 11.0799 11.0799 11.4223 11.4223 12.4252 12.4252 12.5678 12.5678 12.9236 12.9236 13.2732 13.2732 13.4094 13.4094 13.9541 13.9541 14.3085 14.3085 14.6303 14.6303 14.9634 14.9634 15.0196 15.0196 15.1890 15.1890 15.7011 15.7011 15.9341 15.9341 16.7640 16.7640 17.3024 17.3024 17.9550 17.9550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0355-0.5920 ( 3674 PWs) bands (ev): 3.7162 3.7162 3.7168 3.7168 5.6746 5.6746 5.6890 5.6890 6.2231 6.2231 6.2398 6.2398 9.0078 9.0078 9.0156 9.0156 10.0975 10.0975 10.1045 10.1045 10.8007 10.8007 10.8018 10.8018 12.7542 12.7542 12.7731 12.7731 12.9481 12.9481 12.9592 12.9592 13.8445 13.8445 13.8451 13.8451 14.5750 14.5750 14.5781 14.5781 15.3029 15.3029 15.3091 15.3091 15.6913 15.6913 15.6964 15.6964 16.8933 16.8933 16.9055 16.9055 17.8812 17.8812 17.8923 17.8924 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 0.9993 0.9993 0.9989 0.9989 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 = 0.2000 0.2387-0.0000 ( 3685 PWs) bands (ev): 2.2300 2.2300 4.0933 4.0933 4.2168 4.2168 7.3958 7.3958 7.6232 7.6232 8.2983 8.2983 8.7759 8.7759 8.9106 8.9106 9.8793 9.8793 10.2408 10.2408 10.4943 10.4943 10.5361 10.5361 12.0619 12.0619 12.4601 12.4601 12.9043 12.9043 12.9221 12.9221 13.5180 13.5180 14.0507 14.0507 14.2735 14.2735 14.3331 14.3331 14.5789 14.5789 14.8021 14.8021 15.1864 15.1864 15.7808 15.7808 16.4244 16.4244 16.9850 16.9850 17.4063 17.4063 17.7299 17.7299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2387 0.1973 ( 3697 PWs) bands (ev): 2.4231 2.4231 4.2469 4.2469 4.3997 4.3997 6.7957 6.7957 7.4897 7.4897 7.5618 7.5618 8.5762 8.5762 8.8560 8.8560 9.6353 9.6353 10.4626 10.4626 11.4552 11.4552 11.5401 11.5401 12.0900 12.0900 12.1219 12.1219 12.7410 12.7410 12.8142 12.8142 13.6117 13.6117 13.7452 13.7452 14.3422 14.3422 14.5205 14.5205 14.6401 14.6401 14.7703 14.7703 15.4090 15.4090 15.7785 15.7785 15.8428 15.8428 16.0508 16.0508 17.4138 17.4138 17.6666 17.6666 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 0.3721 0.3721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2387 0.3946 ( 3685 PWs) bands (ev): 2.9911 2.9911 4.5732 4.5732 4.9415 4.9415 5.4818 5.4818 6.6392 6.6392 6.9312 6.9312 8.5475 8.5475 8.9299 8.9299 10.2218 10.2218 10.6534 10.6534 11.0439 11.0439 11.4787 11.4787 12.2702 12.2702 12.6643 12.6643 12.8199 12.8199 13.2377 13.2377 13.2551 13.2551 14.0043 14.0043 14.0921 14.0921 14.8914 14.8914 14.9252 14.9252 15.1336 15.1336 15.1651 15.1651 15.6359 15.6359 15.9415 15.9415 16.4518 16.4518 17.4311 17.4311 17.5908 17.5908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2387-0.5920 ( 3676 PWs) bands (ev): 3.8842 3.8842 3.8842 3.8842 5.6965 5.6965 5.6965 5.6965 5.8195 5.8195 5.8195 5.8195 9.4238 9.4238 9.4238 9.4238 9.7592 9.7592 9.7592 9.7592 11.3283 11.3283 11.3283 11.3283 12.5728 12.5728 12.5728 12.5728 12.7441 12.7441 12.7441 12.7441 13.7680 13.7680 13.7680 13.7680 14.7326 14.7326 14.7326 14.7326 15.1988 15.1988 15.1988 15.1988 15.6117 15.6117 15.6117 15.6117 17.1528 17.1528 17.1528 17.1528 17.6409 17.6409 17.6409 17.6409 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 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 = 0.2000 0.4418-0.0000 ( 3679 PWs) bands (ev): 2.6623 2.6623 3.4472 3.4472 4.2776 4.2776 7.3329 7.3329 7.7777 7.7777 8.4997 8.4997 8.6504 8.6504 8.9500 8.9500 9.6935 9.6935 10.1937 10.1937 10.2431 10.2431 10.7435 10.7435 11.8977 11.8977 12.3573 12.3573 12.9712 12.9712 13.4075 13.4075 13.6441 13.6441 13.9832 13.9832 14.2364 14.2364 14.5024 14.5024 14.5316 14.5316 14.8118 14.8118 14.9305 14.9305 15.8874 15.8874 16.5136 16.5136 17.2112 17.2112 17.3886 17.3886 17.6931 17.6931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4418 0.1973 ( 3688 PWs) bands (ev): 2.8454 2.8454 3.6334 3.6334 4.4419 4.4419 6.9616 6.9616 7.4240 7.4240 7.8745 7.8745 8.0255 8.0255 8.8062 8.8062 9.7645 9.7645 10.5046 10.5046 11.3173 11.3173 11.5593 11.5593 12.1473 12.1473 12.3331 12.3331 12.5688 12.5688 13.1203 13.1203 13.5343 13.5343 13.8937 13.8937 14.0743 14.0743 14.5199 14.5199 14.6657 14.6657 14.9159 14.9159 15.2274 15.2274 15.6078 15.6078 15.9345 15.9345 16.2194 16.2194 17.6226 17.6226 17.8305 17.8305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4418 0.3946 ( 3684 PWs) bands (ev): 3.3819 3.3819 4.1610 4.1610 4.8687 4.8687 5.7263 5.7263 6.3113 6.3113 6.9270 6.9270 8.4032 8.4032 8.9499 8.9499 10.1682 10.1682 10.9477 10.9477 11.0090 11.0090 11.5979 11.5979 12.4303 12.4303 12.5499 12.5499 12.8218 12.8218 13.0888 13.0888 13.5374 13.5374 13.7514 13.7514 14.0964 14.0964 14.8411 14.8411 15.0170 15.0170 15.0857 15.0857 15.2710 15.2710 15.4187 15.4187 15.8164 15.8164 16.4111 16.4111 17.4998 17.4998 17.5812 17.5812 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 0.9999 0.9999 0.2253 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4418-0.5920 ( 3682 PWs) bands (ev): 4.1919 4.1919 4.1926 4.1926 5.2001 5.2001 5.2038 5.2038 5.8862 5.8862 5.8892 5.8892 9.3120 9.3120 9.3131 9.3131 9.8744 9.8744 9.8755 9.8755 11.5065 11.5065 11.5080 11.5080 12.3877 12.3877 12.3960 12.3960 12.9697 12.9697 12.9726 12.9726 13.6877 13.6877 13.6913 13.6913 14.6443 14.6443 14.6560 14.6560 15.2502 15.2502 15.2559 15.2559 15.3796 15.3796 15.3826 15.3826 17.1136 17.1136 17.1204 17.1204 17.4853 17.4853 17.4893 17.4893 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 0.8372 0.8372 0.8047 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3707 0.0000 ( 3695 PWs) bands (ev): 2.5237 2.5237 3.5936 3.5936 4.4109 4.4109 7.2682 7.2682 7.6536 7.6536 8.3729 8.3729 8.6011 8.6011 8.9341 8.9341 9.6412 9.6412 10.1957 10.1957 10.3300 10.3300 10.7831 10.7831 11.8949 11.8949 12.8812 12.8812 13.0999 13.0999 13.2223 13.2223 13.4321 13.4321 13.7026 13.7026 14.1293 14.1293 14.3534 14.3534 14.8826 14.8826 15.2501 15.2501 15.3008 15.3008 15.6967 15.6967 16.1601 16.1601 16.6051 16.6051 17.4121 17.4121 17.6190 17.6190 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3707 0.1973 ( 3682 PWs) bands (ev): 2.7121 2.7121 3.7708 3.7708 4.5714 4.5714 6.8940 6.8940 7.5766 7.5766 7.6376 7.6376 7.9866 7.9866 8.7224 8.7224 9.6966 9.6966 10.3774 10.3774 11.3899 11.3899 11.8411 11.8411 12.0282 12.0282 12.4224 12.4224 12.8522 12.8522 13.0760 13.0760 13.4209 13.4209 13.8129 13.8129 14.0596 14.0596 14.3764 14.3764 14.7706 14.7706 15.0513 15.0513 15.2606 15.2606 15.4744 15.4744 15.8149 15.8149 16.2523 16.2523 17.5763 17.5763 18.3293 18.3293 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3707 0.3946 ( 3685 PWs) bands (ev): 3.2649 3.2649 4.2620 4.2620 4.9819 4.9819 5.6202 5.6202 6.4500 6.4500 7.0504 7.0504 8.2300 8.2300 8.7866 8.7866 9.9609 9.9609 10.7007 10.7007 11.1798 11.1798 11.8861 11.8861 12.1968 12.1968 12.6188 12.6188 13.0392 13.0392 13.1389 13.1389 13.5946 13.5946 13.6807 13.6807 14.2691 14.2691 14.6735 14.6735 15.0320 15.0320 15.0815 15.0815 15.1945 15.1945 15.3901 15.3901 15.6872 15.6872 16.7217 16.7217 17.4191 17.4191 17.7701 17.7701 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 0.7038 0.7038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3707-0.5920 ( 3666 PWs) bands (ev): 4.1135 4.1135 4.1161 4.1161 5.2305 5.2305 5.2460 5.2460 6.0427 6.0427 6.0577 6.0577 9.1762 9.1762 9.1812 9.1812 9.7262 9.7262 9.7266 9.7266 11.3537 11.3537 11.3585 11.3585 12.5468 12.5468 12.5663 12.5663 13.2339 13.2339 13.2380 13.2380 13.7236 13.7236 13.7269 13.7269 14.4434 14.4434 14.4599 14.4599 15.2223 15.2223 15.2355 15.2355 15.4980 15.4980 15.4988 15.4988 16.9026 16.9026 16.9205 16.9205 17.6163 17.6163 17.6284 17.6284 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 0.0009 0.0009 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1676-0.0000 ( 3694 PWs) bands (ev): 2.1288 2.1288 4.1189 4.1189 4.5225 4.5225 7.1889 7.1889 7.7088 7.7088 8.3040 8.3040 8.3313 8.3313 8.7575 8.7575 9.7885 9.7885 10.2498 10.2498 10.6404 10.6404 10.7828 10.7828 11.9842 11.9842 12.8217 12.8217 13.1011 13.1011 13.1680 13.1680 13.5325 13.5325 13.5503 13.5503 13.7502 13.7502 14.4800 14.4800 14.8479 14.8479 15.3913 15.3913 15.4808 15.4808 15.8273 15.8273 16.0951 16.0951 16.3681 16.3681 17.3855 17.3855 17.4075 17.4075 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 0.6856 0.6856 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1676 0.1973 ( 3678 PWs) bands (ev): 2.3242 2.3242 4.2708 4.2708 4.6934 4.6934 6.6906 6.6906 7.5158 7.5158 7.7457 7.7457 7.9933 7.9933 8.8361 8.8361 9.6357 9.6357 10.1903 10.1903 11.5292 11.5292 11.9425 11.9425 12.0315 12.0315 12.4291 12.4291 12.7412 12.7412 12.9364 12.9364 13.6232 13.6232 13.6411 13.6411 13.9673 13.9673 14.4235 14.4235 14.8047 14.8047 15.2124 15.2124 15.2639 15.2639 15.5307 15.5307 15.5825 15.5825 16.4428 16.4428 17.3955 17.3955 18.2418 18.2418 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1676 0.3946 ( 3661 PWs) bands (ev): 2.8999 2.8999 4.5817 4.5817 5.1895 5.1895 5.3971 5.3971 6.7448 6.7448 7.1628 7.1628 8.3311 8.3311 8.6121 8.6121 9.8005 9.8005 10.7940 10.7940 10.8673 10.8673 11.6748 11.6748 12.2712 12.2712 12.6805 12.6805 12.9808 12.9808 13.2437 13.2437 13.6079 13.6079 13.8084 13.8084 14.4024 14.4024 14.6187 14.6187 14.8005 14.8005 15.1082 15.1082 15.3358 15.3358 15.5060 15.5060 15.7656 15.7656 17.0139 17.0139 17.2295 17.2295 17.8997 17.8997 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 0.9923 0.9923 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1676-0.5920 ( 3670 PWs) bands (ev): 3.8100 3.8100 3.8113 3.8113 5.5776 5.5776 5.6022 5.6022 6.1904 6.1904 6.2181 6.2181 9.0616 9.0616 9.0724 9.0724 9.7892 9.7892 9.7932 9.7932 10.9363 10.9363 10.9419 10.9419 12.7364 12.7364 12.7551 12.7551 13.2234 13.2234 13.2238 13.2238 13.8174 13.8174 13.8183 13.8183 14.4680 14.4680 14.4796 14.4796 15.3632 15.3632 15.4011 15.4011 15.5443 15.5443 15.5634 15.5634 16.7809 16.7809 16.8010 16.8010 17.7959 17.7959 17.8144 17.8144 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 0.9449 0.9449 0.5152 0.5152 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 = 0.4000 0.0711-0.0000 ( 3691 PWs) bands (ev): 2.4564 2.4564 3.4143 3.4143 4.6791 4.6791 7.2328 7.2328 8.0351 8.0351 8.1948 8.1948 8.6890 8.6890 8.8608 8.8608 9.6807 9.6807 10.2249 10.2249 10.4038 10.4038 10.5502 10.5502 12.1862 12.1862 12.5121 12.5121 12.6461 12.6461 13.3760 13.3760 13.5309 13.5309 14.0647 14.0647 14.3070 14.3070 14.3796 14.3796 14.7659 14.7659 14.9768 14.9768 15.0390 15.0390 15.3729 15.3729 16.1605 16.1605 17.1946 17.1946 17.4173 17.4173 17.8643 17.8643 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 0.8941 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0711 0.1973 ( 3692 PWs) bands (ev): 2.6445 2.6445 3.5993 3.5993 4.8296 4.8296 6.9251 6.9251 7.2306 7.2306 7.9539 7.9539 8.1932 8.1932 8.9949 8.9949 9.3504 9.3504 10.5342 10.5342 11.3783 11.3783 11.7643 11.7643 11.8247 11.8247 12.5337 12.5337 12.7176 12.7176 12.9589 12.9589 13.3758 13.3758 13.9498 13.9498 14.0701 14.0701 14.5164 14.5164 14.7753 14.7753 15.0704 15.0704 15.3170 15.3170 15.4276 15.4276 15.6315 15.6315 16.0504 16.0504 17.5897 17.5897 18.1685 18.1685 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 0.9981 0.9981 0.1317 0.1317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0711 0.3946 ( 3677 PWs) bands (ev): 3.1967 3.1967 4.1212 4.1212 5.1028 5.1028 5.7184 5.7184 6.2769 6.2769 7.2099 7.2099 8.2806 8.2806 9.2509 9.2509 9.7445 9.7445 10.6716 10.6716 11.3672 11.3672 11.5988 11.5988 12.2186 12.2186 12.6109 12.6109 12.8280 12.8280 13.1426 13.1426 13.5523 13.5523 13.7300 13.7300 14.2485 14.2485 14.7763 14.7763 15.0520 15.0520 15.1519 15.1519 15.2141 15.2141 15.3439 15.3439 15.5737 15.5737 16.4615 16.4615 17.4552 17.4552 18.0020 18.0020 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 0.9861 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0711-0.5920 ( 3674 PWs) bands (ev): 4.0468 4.0468 4.0477 4.0477 5.1432 5.1432 5.1479 5.1479 6.2203 6.2203 6.2253 6.2253 9.1289 9.1289 9.1323 9.1323 10.3007 10.3007 10.3031 10.3031 10.8280 10.8280 10.8282 10.8282 12.6590 12.6590 12.6698 12.6698 13.0695 13.0695 13.0749 13.0749 13.8164 13.8164 13.8166 13.8166 14.4729 14.4729 14.4762 14.4762 15.1969 15.1969 15.1982 15.1982 15.3609 15.3609 15.3670 15.3670 17.0968 17.0968 17.1049 17.1049 17.7572 17.7572 17.7652 17.7652 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 0.9531 0.9531 0.9284 0.9284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2742-0.0000 ( 3679 PWs) bands (ev): 2.6623 2.6623 3.4472 3.4472 4.2776 4.2776 7.3329 7.3329 7.7777 7.7777 8.4997 8.4997 8.6504 8.6504 8.9500 8.9500 9.6935 9.6935 10.1937 10.1937 10.2431 10.2431 10.7435 10.7435 11.8977 11.8977 12.3573 12.3573 12.9712 12.9712 13.4075 13.4075 13.6441 13.6441 13.9832 13.9832 14.2364 14.2364 14.5024 14.5024 14.5316 14.5316 14.8118 14.8118 14.9305 14.9305 15.8874 15.8874 16.5136 16.5136 17.2112 17.2112 17.3886 17.3886 17.6931 17.6931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2742 0.1973 ( 3688 PWs) bands (ev): 2.8454 2.8454 3.6334 3.6334 4.4419 4.4419 6.9616 6.9616 7.4240 7.4240 7.8745 7.8745 8.0255 8.0255 8.8062 8.8062 9.7645 9.7645 10.5046 10.5046 11.3173 11.3173 11.5593 11.5593 12.1473 12.1473 12.3331 12.3331 12.5688 12.5688 13.1203 13.1203 13.5343 13.5343 13.8937 13.8937 14.0743 14.0743 14.5199 14.5199 14.6657 14.6657 14.9159 14.9159 15.2274 15.2274 15.6078 15.6078 15.9345 15.9345 16.2194 16.2194 17.6226 17.6226 17.8305 17.8305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2742 0.3946 ( 3684 PWs) bands (ev): 3.3819 3.3819 4.1610 4.1610 4.8687 4.8687 5.7263 5.7263 6.3113 6.3113 6.9270 6.9270 8.4032 8.4032 8.9499 8.9499 10.1682 10.1682 10.9477 10.9477 11.0090 11.0090 11.5979 11.5979 12.4303 12.4303 12.5499 12.5499 12.8218 12.8218 13.0888 13.0888 13.5374 13.5374 13.7514 13.7514 14.0964 14.0964 14.8411 14.8411 15.0170 15.0170 15.0857 15.0857 15.2710 15.2710 15.4187 15.4187 15.8164 15.8164 16.4111 16.4111 17.4998 17.4998 17.5812 17.5812 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 0.9999 0.9999 0.2253 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2742-0.5920 ( 3682 PWs) bands (ev): 4.1919 4.1919 4.1926 4.1926 5.2001 5.2001 5.2038 5.2038 5.8862 5.8862 5.8892 5.8892 9.3120 9.3120 9.3131 9.3131 9.8744 9.8744 9.8755 9.8755 11.5065 11.5065 11.5080 11.5080 12.3877 12.3877 12.3960 12.3960 12.9697 12.9697 12.9726 12.9726 13.6877 13.6877 13.6913 13.6913 14.6443 14.6443 14.6560 14.6560 15.2502 15.2502 15.2559 15.2559 15.3796 15.3796 15.3826 15.3826 17.1136 17.1136 17.1204 17.1204 17.4853 17.4853 17.4893 17.4893 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 0.8372 0.8372 0.8047 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4773-0.0000 ( 3691 PWs) bands (ev): 3.0318 3.0318 3.6056 3.6056 3.7187 3.7187 6.8766 6.8766 8.0619 8.0619 8.3804 8.3804 8.7050 8.7050 9.1520 9.1520 9.6490 9.6490 9.8511 9.8511 10.4278 10.4278 11.3785 11.3785 11.3825 11.3825 12.0922 12.0922 13.2473 13.2473 13.4471 13.4471 13.6305 13.6305 13.9215 13.9215 14.1000 14.1000 14.4337 14.4337 14.7085 14.7085 14.7977 14.7977 15.3183 15.3183 16.1961 16.1961 16.3481 16.3481 16.9162 16.9162 17.4112 17.4112 18.0675 18.0675 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4773 0.1973 ( 3683 PWs) bands (ev): 3.2057 3.2057 3.7950 3.7950 3.8887 3.8887 6.9493 6.9493 7.4519 7.4519 7.7068 7.7068 7.7721 7.7721 8.9185 8.9185 10.0807 10.0807 10.3521 10.3521 11.1038 11.1038 11.7650 11.7650 12.1275 12.1275 12.2363 12.2363 12.7271 12.7271 13.3806 13.3806 13.4098 13.4098 13.7919 13.7919 14.1537 14.1537 14.4720 14.4720 14.5928 14.5928 14.9156 14.9156 15.2287 15.2287 15.4765 15.4765 16.0997 16.0997 17.0925 17.0925 17.1481 17.1481 17.9638 17.9638 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4773 0.3946 ( 3689 PWs) bands (ev): 3.7118 3.7118 4.3412 4.3412 4.3674 4.3674 5.9165 5.9165 6.4813 6.4813 6.5118 6.5118 7.8568 7.8568 9.2395 9.2395 10.1666 10.1666 10.8956 10.8956 11.0830 11.0830 11.4490 11.4490 12.6606 12.6606 12.8902 12.8902 12.8970 12.8970 13.1861 13.1861 13.4510 13.4510 13.4854 13.4854 14.1633 14.1633 14.6083 14.6083 14.9928 14.9928 15.1595 15.1595 15.1891 15.1891 15.4916 15.4916 16.0696 16.0696 16.6149 16.6149 17.1670 17.1670 17.5515 17.5515 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4773-0.5920 ( 3698 PWs) bands (ev): 4.4315 4.4315 4.4315 4.4315 5.2776 5.2776 5.2776 5.2776 5.5373 5.5373 5.5373 5.5373 8.9103 8.9103 8.9103 8.9103 10.0789 10.0789 10.0789 10.0789 11.8041 11.8041 11.8041 11.8041 12.2881 12.2881 12.2881 12.2881 13.0755 13.0755 13.0755 13.0755 13.6010 13.6010 13.6010 13.6010 14.4930 14.4930 14.4930 14.4930 15.3233 15.3233 15.3233 15.3233 15.5834 15.5834 15.5834 15.5834 17.0515 17.0515 17.0515 17.0515 17.1808 17.1808 17.1808 17.1808 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 0.9969 0.9969 0.9969 0.9969 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 = 0.4000-0.3352-0.0000 ( 3682 PWs) bands (ev): 2.8582 2.8582 3.7581 3.7581 3.8397 3.8397 6.7843 6.7843 7.9047 7.9047 8.4316 8.4316 8.7192 8.7192 9.1376 9.1376 9.5797 9.5797 9.9443 9.9443 10.4542 10.4542 10.9380 10.9380 11.8378 11.8378 12.4072 12.4072 12.8593 12.8593 13.4876 13.4876 13.8108 13.8108 13.8632 13.8632 13.9987 13.9987 14.2683 14.2683 14.8124 14.8124 15.3191 15.3191 15.4692 15.4692 15.8062 15.8062 16.2465 16.2465 16.5647 16.5647 17.3896 17.3896 17.9676 17.9676 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 0.9977 0.9977 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3352 0.1973 ( 3698 PWs) bands (ev): 3.0411 3.0411 3.9246 3.9246 4.0173 4.0173 7.0123 7.0123 7.1177 7.1177 7.7860 7.7860 7.8776 7.8776 8.8318 8.8318 10.1398 10.1398 10.1701 10.1701 11.1858 11.1858 11.8034 11.8034 12.1984 12.1984 12.2671 12.2671 12.7792 12.7792 13.3576 13.3576 13.4435 13.4435 13.8780 13.8780 14.0832 14.0832 14.2416 14.2416 14.7536 14.7536 14.9957 14.9957 15.2090 15.2090 15.3948 15.3948 16.2440 16.2440 16.4664 16.4664 17.5467 17.5467 18.1891 18.1891 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 0.6272 0.6272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3352 0.3946 ( 3674 PWs) bands (ev): 3.5749 3.5749 4.3757 4.3757 4.5404 4.5404 5.8152 5.8152 6.5375 6.5375 6.6546 6.6546 7.7255 7.7255 9.1421 9.1421 10.1523 10.1523 10.4970 10.4970 11.3593 11.3593 11.5991 11.5991 12.5492 12.5492 12.7887 12.7887 13.1551 13.1551 13.1667 13.1667 13.4973 13.4973 13.5237 13.5237 14.2641 14.2641 14.5065 14.5065 14.9898 14.9898 15.0137 15.0137 15.2408 15.2408 15.5019 15.5019 15.8995 15.8995 16.8367 16.8367 17.3098 17.3098 17.5189 17.5189 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3352-0.5920 ( 3694 PWs) bands (ev): 4.3591 4.3591 4.3633 4.3633 5.2403 5.2403 5.2653 5.2653 5.7013 5.7013 5.7232 5.7232 8.8208 8.8208 8.8219 8.8219 9.9545 9.9545 9.9582 9.9582 11.8064 11.8064 11.8185 11.8185 12.2894 12.2894 12.2961 12.2961 13.2989 13.2989 13.2995 13.2995 13.6127 13.6127 13.6153 13.6153 14.3433 14.3433 14.3503 14.3503 15.2717 15.2717 15.2860 15.2860 15.6877 15.6877 15.6883 15.6883 16.8826 16.8826 16.8993 16.8993 17.3279 17.3279 17.3444 17.3444 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 0.9999 0.9999 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 = 0.4000-0.1321-0.0000 ( 3695 PWs) bands (ev): 2.5237 2.5237 3.5936 3.5936 4.4109 4.4109 7.2682 7.2682 7.6536 7.6536 8.3729 8.3729 8.6011 8.6011 8.9341 8.9341 9.6412 9.6412 10.1957 10.1957 10.3300 10.3300 10.7831 10.7831 11.8949 11.8949 12.8812 12.8812 13.0999 13.0999 13.2223 13.2223 13.4321 13.4321 13.7026 13.7026 14.1293 14.1293 14.3534 14.3534 14.8826 14.8826 15.2501 15.2501 15.3008 15.3008 15.6967 15.6967 16.1601 16.1601 16.6051 16.6051 17.4121 17.4121 17.6190 17.6190 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1321 0.1973 ( 3682 PWs) bands (ev): 2.7121 2.7121 3.7708 3.7708 4.5714 4.5714 6.8940 6.8940 7.5766 7.5766 7.6376 7.6376 7.9866 7.9866 8.7224 8.7224 9.6966 9.6966 10.3774 10.3774 11.3899 11.3899 11.8411 11.8411 12.0282 12.0282 12.4224 12.4224 12.8522 12.8522 13.0760 13.0760 13.4209 13.4209 13.8129 13.8129 14.0596 14.0596 14.3764 14.3764 14.7706 14.7706 15.0513 15.0513 15.2606 15.2606 15.4744 15.4744 15.8149 15.8149 16.2523 16.2523 17.5763 17.5763 18.3294 18.3294 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1321 0.3946 ( 3685 PWs) bands (ev): 3.2649 3.2649 4.2620 4.2620 4.9819 4.9819 5.6202 5.6202 6.4500 6.4500 7.0504 7.0504 8.2300 8.2300 8.7866 8.7866 9.9609 9.9609 10.7007 10.7007 11.1798 11.1798 11.8861 11.8861 12.1968 12.1968 12.6188 12.6188 13.0392 13.0392 13.1389 13.1389 13.5946 13.5946 13.6807 13.6807 14.2691 14.2691 14.6735 14.6735 15.0320 15.0320 15.0815 15.0815 15.1945 15.1945 15.3901 15.3901 15.6872 15.6872 16.7217 16.7217 17.4191 17.4191 17.7701 17.7701 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 0.7038 0.7038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1321-0.5920 ( 3666 PWs) bands (ev): 4.1135 4.1135 4.1161 4.1161 5.2305 5.2305 5.2460 5.2460 6.0427 6.0427 6.0577 6.0577 9.1762 9.1762 9.1812 9.1812 9.7262 9.7262 9.7266 9.7266 11.3537 11.3537 11.3585 11.3585 12.5468 12.5468 12.5663 12.5663 13.2339 13.2339 13.2380 13.2380 13.7236 13.7236 13.7269 13.7269 14.4434 14.4434 14.4599 14.4599 15.2223 15.2223 15.2355 15.2355 15.4980 15.4980 15.4988 15.4988 16.9026 16.9026 16.9205 16.9205 17.6163 17.6163 17.6284 17.6284 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 0.0009 0.0009 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4019 ev ! total energy = -132.54018687 Ry Harris-Foulkes estimate = -132.54018687 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.82999340 Ry hartree contribution = 37.44872954 Ry xc contribution = -95.14272170 Ry ewald contribution = -95.67577813 Ry smearing contrib. (-TS) = -0.00040997 Ry convergence has been achieved in 23 iterations Writing output data file Al5Fe.save init_run : 4.09s CPU 4.22s WALL ( 1 calls) electrons : 183.46s CPU 185.79s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 149.22s CPU 151.27s WALL ( 23 calls) sum_band : 30.97s CPU 31.20s WALL ( 23 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 24 calls) v_h : 0.00s CPU 0.01s WALL ( 24 calls) v_xc : 0.07s CPU 0.07s WALL ( 24 calls) newd : 3.22s CPU 3.24s WALL ( 24 calls) mix_rho : 0.05s CPU 0.06s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.69s WALL ( 2444 calls) cegterg : 134.21s CPU 135.82s WALL ( 1196 calls) Called by sum_band: sum_band:bec : 15.43s CPU 15.35s WALL ( 1196 calls) addusdens : 0.79s CPU 0.80s WALL ( 23 calls) Called by *egterg: h_psi : 81.64s CPU 82.74s WALL ( 5029 calls) s_psi : 15.04s CPU 15.15s WALL ( 5029 calls) g_psi : 0.11s CPU 0.17s WALL ( 3781 calls) cdiaghg : 30.22s CPU 30.29s WALL ( 4977 calls) cegterg:over : 3.86s CPU 3.88s WALL ( 3781 calls) cegterg:upda : 2.66s CPU 2.86s WALL ( 3781 calls) cegterg:last : 1.46s CPU 1.53s WALL ( 1391 calls) cdiaghg:chol : 1.75s CPU 1.82s WALL ( 4977 calls) cdiaghg:inve : 1.02s CPU 1.10s WALL ( 4977 calls) cdiaghg:para : 1.86s CPU 1.83s WALL ( 9954 calls) Called by h_psi: h_psi:vloc : 49.58s CPU 50.67s WALL ( 5029 calls) h_psi:vnl : 31.84s CPU 31.88s WALL ( 5029 calls) add_vuspsi : 18.15s CPU 18.17s WALL ( 5029 calls) General routines calbec : 18.44s CPU 18.57s WALL ( 6225 calls) fft : 0.18s CPU 0.16s WALL ( 728 calls) ffts : 0.03s CPU 0.03s WALL ( 188 calls) fftw : 54.40s CPU 55.74s WALL ( 901700 calls) interpolate : 0.07s CPU 0.07s WALL ( 188 calls) Parallel routines fft_scatter : 22.65s CPU 23.40s WALL ( 902616 calls) PWSCF : 3m11.46s CPU 3m15.46s WALL This run was terminated on: 18:36:38 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=