Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 5 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 45 35 9 2463 1664 245 Max 46 36 10 2470 1683 256 Sum 1629 1269 355 88765 60303 9065 bravais-lattice index = 14 lattice parameter (alat) = 9.3276 a.u. unit-cell volume = 1431.6368 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 9.327623 celldm(2)= 1.000000 celldm(3)= 1.780401 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.135066 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.135066 0.990837 0.000000 ) a(3) = ( 0.000000 0.000000 1.780401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.136316 -0.000000 ) b(2) = ( 0.000000 1.009248 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561671 ) 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) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1872237), wk = 0.0266667 k( 3) = ( 0.0000000 0.2018496 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2018496 0.1872237), wk = 0.0266667 k( 5) = ( 0.0000000 0.4036993 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4036993 0.1872237), wk = 0.0266667 k( 7) = ( 0.2000000 0.0272631 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0272631 0.1872237), wk = 0.0266667 k( 9) = ( 0.2000000 0.2291128 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2291128 0.1872237), wk = 0.0266667 k( 11) = ( 0.2000000 0.4309624 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4309624 0.1872237), wk = 0.0266667 k( 13) = ( 0.2000000 -0.3764362 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3764362 0.1872237), wk = 0.0266667 k( 15) = ( 0.2000000 -0.1745865 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1745865 0.1872237), wk = 0.0266667 k( 17) = ( 0.4000000 0.0545262 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0545262 0.1872237), wk = 0.0266667 k( 19) = ( 0.4000000 0.2563759 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2563759 0.1872237), wk = 0.0266667 k( 21) = ( 0.4000000 0.4582255 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4582255 0.1872237), wk = 0.0266667 k( 23) = ( 0.4000000 -0.3491731 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3491731 0.1872237), wk = 0.0266667 k( 25) = ( 0.4000000 -0.1473234 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1473234 0.1872237), wk = 0.0266667 k( 27) = ( 0.0000000 -0.2018496 0.1872237), wk = 0.0266667 k( 28) = ( 0.0000000 -0.4036993 0.1872237), wk = 0.0266667 k( 29) = ( -0.2000000 -0.0272631 0.1872237), wk = 0.0266667 k( 30) = ( -0.2000000 -0.2291128 0.1872237), wk = 0.0266667 k( 31) = ( -0.2000000 -0.4309624 0.1872237), wk = 0.0266667 k( 32) = ( -0.2000000 0.3764362 0.1872237), wk = 0.0266667 k( 33) = ( -0.2000000 0.1745865 0.1872237), wk = 0.0266667 k( 34) = ( -0.4000000 -0.0545262 0.1872237), wk = 0.0266667 k( 35) = ( -0.4000000 -0.2563759 0.1872237), wk = 0.0266667 k( 36) = ( -0.4000000 -0.4582255 0.1872237), wk = 0.0266667 k( 37) = ( -0.4000000 0.3491731 0.1872237), wk = 0.0266667 k( 38) = ( -0.4000000 0.1473234 0.1872237), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 27) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0266667 k( 29) = ( -0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 30) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 31) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( -0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 33) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 34) = ( -0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 35) = ( -0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 36) = ( -0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 37) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 38) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0266667 Dense grid: 88765 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 60303 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 444, 62) NL pseudopotentials 1.61 Mb ( 222, 476) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2467) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 444, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.90 Mb ( 476, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 51.97176, renormalised to 52.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.9 secs total energy = -181.87917330 Ry Harris-Foulkes estimate = -183.29681707 Ry estimated scf accuracy < 1.72951543 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 6.1 total cpu time spent up to now is 33.6 secs total energy = -180.12421029 Ry Harris-Foulkes estimate = -190.66895608 Ry estimated scf accuracy < 58.61472201 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.3 total cpu time spent up to now is 47.8 secs total energy = -183.11582371 Ry Harris-Foulkes estimate = -183.14824078 Ry estimated scf accuracy < 0.08380675 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 3.9 total cpu time spent up to now is 59.5 secs total energy = -183.11979262 Ry Harris-Foulkes estimate = -183.19392520 Ry estimated scf accuracy < 0.64478951 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.7 total cpu time spent up to now is 68.7 secs total energy = -183.14377409 Ry Harris-Foulkes estimate = -183.14685165 Ry estimated scf accuracy < 0.02861988 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-05, avg # of iterations = 1.6 total cpu time spent up to now is 76.3 secs total energy = -183.14542494 Ry Harris-Foulkes estimate = -183.14570823 Ry estimated scf accuracy < 0.00272530 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 4.5 total cpu time spent up to now is 88.3 secs total energy = -183.14686222 Ry Harris-Foulkes estimate = -183.14695214 Ry estimated scf accuracy < 0.00237446 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 95.7 secs total energy = -183.14671245 Ry Harris-Foulkes estimate = -183.14689613 Ry estimated scf accuracy < 0.00174673 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 103.1 secs total energy = -183.14677787 Ry Harris-Foulkes estimate = -183.14678587 Ry estimated scf accuracy < 0.00009209 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 3.9 total cpu time spent up to now is 113.4 secs total energy = -183.14680210 Ry Harris-Foulkes estimate = -183.14680499 Ry estimated scf accuracy < 0.00001600 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.3 secs total energy = -183.14680374 Ry Harris-Foulkes estimate = -183.14680389 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-10, avg # of iterations = 3.9 total cpu time spent up to now is 133.5 secs total energy = -183.14680407 Ry Harris-Foulkes estimate = -183.14680409 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.1 total cpu time spent up to now is 142.1 secs total energy = -183.14680406 Ry Harris-Foulkes estimate = -183.14680409 Ry estimated scf accuracy < 0.00000026 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 149.6 secs total energy = -183.14680407 Ry Harris-Foulkes estimate = -183.14680407 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.7 total cpu time spent up to now is 159.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7513 PWs) bands (ev): -2.3117 -2.3117 -0.5074 -0.5074 -0.3097 -0.3097 3.3951 3.3951 3.4030 3.4030 3.6699 3.6699 3.8865 3.8865 4.7514 4.7514 4.7767 4.7767 4.8822 4.8822 4.8977 4.8977 4.9510 4.9510 5.4715 5.4715 5.4808 5.4808 5.5021 5.5021 5.6113 5.6113 6.0275 6.0275 6.4105 6.4105 6.9694 6.9694 7.0257 7.0257 7.0679 7.0679 7.3550 7.3550 7.4671 7.4671 7.8966 7.8966 7.9173 7.9173 8.2236 8.2236 8.7198 8.7198 9.3865 9.3865 9.7194 9.7194 9.8845 9.8845 10.0330 10.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1872 ( 7514 PWs) bands (ev): -2.0980 -2.0980 -1.4619 -1.4619 1.0296 1.0296 2.7528 2.7528 3.5801 3.5801 3.7762 3.7762 3.8117 3.8117 4.0321 4.0321 4.2046 4.2046 4.3529 4.3529 4.4073 4.4073 4.5780 4.5780 6.1078 6.1078 6.1797 6.1797 6.2170 6.2170 6.4666 6.4666 6.4944 6.4944 6.7610 6.7610 6.8198 6.8198 7.0427 7.0427 7.2154 7.2154 7.3978 7.3978 7.5514 7.5514 7.8412 7.8412 7.9770 7.9770 8.1203 8.1203 8.9664 8.9664 9.4613 9.4613 9.4844 9.4844 9.8013 9.8013 9.8206 9.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018-0.0000 ( 7520 PWs) bands (ev): -2.0641 -2.0641 -0.2712 -0.2712 -0.0696 -0.0696 1.5805 1.5805 3.1745 3.1745 3.4623 3.4623 3.4877 3.4877 4.1276 4.1276 4.8755 4.8755 4.9004 4.9004 5.2582 5.2582 5.3653 5.3653 5.6153 5.6153 5.7036 5.7036 5.8752 5.8752 5.9586 5.9586 6.6479 6.6479 6.6737 6.6737 6.9557 6.9557 7.0216 7.0216 7.0645 7.0645 7.3552 7.3552 7.4074 7.4074 7.7357 7.7357 8.0249 8.0249 8.4203 8.4203 8.8727 8.8727 9.2624 9.2624 9.4026 9.4026 9.7973 9.7973 10.0113 10.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3220 0.3220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.1872 ( 7532 PWs) bands (ev): -1.8514 -1.8514 -1.2181 -1.2181 1.2472 1.2472 1.7885 1.7885 2.3589 2.3589 3.0213 3.0213 3.7298 3.7298 4.1369 4.1369 4.4091 4.4091 4.6007 4.6007 5.0087 5.0087 5.7120 5.7120 5.8595 5.8595 6.0149 6.0149 6.1344 6.1344 6.2234 6.2234 6.5190 6.5190 6.7083 6.7083 6.8555 6.8555 6.9066 6.9066 7.3626 7.3626 7.6202 7.6202 7.6752 7.6752 7.7071 7.7071 7.8169 7.8169 8.2261 8.2261 9.0485 9.0485 9.3555 9.3555 9.5069 9.5069 9.7643 9.7643 10.0004 10.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4037-0.0000 ( 7540 PWs) bands (ev): -1.3315 -1.3315 -0.1146 -0.1146 0.4301 0.4301 0.6933 0.6933 1.6042 1.6042 1.9334 1.9334 3.7977 3.7977 4.7287 4.7287 4.8579 4.8579 5.2487 5.2487 5.4467 5.4467 5.6734 5.6734 5.6846 5.6846 5.8634 5.8634 5.9839 5.9839 6.2484 6.2484 6.4297 6.4297 6.6406 6.6406 6.6656 6.6656 6.7886 6.7886 6.9482 6.9482 7.3878 7.3878 7.5021 7.5021 7.6521 7.6521 8.0961 8.0961 8.6283 8.6283 8.8426 8.8426 8.9212 8.9212 9.0862 9.0862 9.7756 9.7756 9.8861 9.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8125 0.8125 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4037 0.1872 ( 7543 PWs) bands (ev): -1.1227 -1.1227 -0.5079 -0.5079 0.1337 0.1337 0.7399 0.7399 1.9716 1.9716 3.1305 3.1305 3.6235 3.6235 4.0619 4.0619 4.6133 4.6133 4.6793 4.6793 4.9412 4.9412 5.3926 5.3926 5.4211 5.4211 5.6176 5.6176 6.1962 6.1962 6.3348 6.3348 6.6014 6.6014 6.7794 6.7794 6.8274 6.8274 6.9193 6.9193 7.3043 7.3043 7.4446 7.4446 7.5095 7.5095 7.8562 7.8562 8.5066 8.5066 8.8408 8.8408 9.1647 9.1647 9.2583 9.2583 9.5971 9.5971 9.8241 9.8241 10.2012 10.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8327 0.8327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0273-0.0000 ( 7520 PWs) bands (ev): -2.0641 -2.0641 -0.2712 -0.2712 -0.0696 -0.0696 1.5805 1.5805 3.1745 3.1745 3.4623 3.4623 3.4877 3.4877 4.1276 4.1276 4.8755 4.8755 4.9004 4.9004 5.2582 5.2582 5.3653 5.3653 5.6153 5.6153 5.7036 5.7036 5.8752 5.8752 5.9586 5.9586 6.6479 6.6479 6.6737 6.6737 6.9557 6.9557 7.0216 7.0216 7.0645 7.0645 7.3552 7.3552 7.4074 7.4074 7.7357 7.7357 8.0249 8.0249 8.4203 8.4203 8.8727 8.8727 9.2624 9.2624 9.4026 9.4026 9.7973 9.7973 10.0113 10.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3220 0.3220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0273 0.1872 ( 7532 PWs) bands (ev): -1.8514 -1.8514 -1.2181 -1.2181 1.2472 1.2472 1.7885 1.7885 2.3589 2.3589 3.0213 3.0213 3.7298 3.7298 4.1369 4.1369 4.4091 4.4091 4.6007 4.6007 5.0087 5.0087 5.7120 5.7120 5.8595 5.8595 6.0149 6.0149 6.1344 6.1344 6.2234 6.2234 6.5190 6.5190 6.7083 6.7083 6.8555 6.8555 6.9066 6.9066 7.3626 7.3626 7.6202 7.6202 7.6752 7.6752 7.7071 7.7071 7.8169 7.8169 8.2261 8.2261 9.0485 9.0485 9.3555 9.3555 9.5069 9.5069 9.7643 9.7643 10.0004 10.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2291-0.0000 ( 7545 PWs) bands (ev): -1.7516 -1.7516 0.0272 0.0272 0.2291 0.2291 1.5241 1.5241 1.6159 1.6159 3.1587 3.1587 3.1655 3.1655 3.3434 3.3434 3.6738 3.6738 4.9605 4.9605 5.4351 5.4351 5.9733 5.9733 6.1185 6.1185 6.2979 6.2979 6.4263 6.4263 6.4514 6.4514 6.5439 6.5439 6.8356 6.8356 6.9982 6.9982 7.1618 7.1618 7.3761 7.3761 7.4462 7.4462 8.0067 8.0067 8.0615 8.0615 8.5149 8.5149 8.8235 8.8235 8.8419 8.8419 9.3873 9.3873 9.4355 9.4355 9.7058 9.7058 9.8199 9.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9464 0.9464 0.8210 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2291 0.1872 ( 7531 PWs) bands (ev): -1.5400 -1.5400 -0.9106 -0.9106 1.4883 1.4883 1.7196 1.7196 1.8671 1.8671 2.2999 2.2999 2.4034 2.4034 3.3738 3.3738 4.4996 4.4996 4.7039 4.7039 5.5997 5.5997 5.7524 5.7524 6.1080 6.1080 6.2128 6.2128 6.3857 6.3857 6.5629 6.5629 6.6427 6.6427 6.7087 6.7087 6.9938 6.9938 7.2270 7.2270 7.4625 7.4625 7.5096 7.5096 7.7581 7.7581 7.9067 7.9067 8.1533 8.1533 8.4214 8.4214 9.0235 9.0235 9.2122 9.2122 9.8268 9.8268 9.9233 9.9233 10.0972 10.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4310-0.0000 ( 7555 PWs) bands (ev): -0.9619 -0.9619 -0.0552 -0.0552 0.7863 0.7863 1.0292 1.0292 1.6499 1.6499 1.9749 1.9749 2.0333 2.0333 3.5836 3.5836 3.8729 3.8729 4.3061 4.3061 5.5945 5.5945 5.7255 5.7255 5.8356 5.8356 6.0357 6.0357 6.2336 6.2336 6.3631 6.3631 6.6458 6.6458 6.8753 6.8753 7.0681 7.0681 7.3137 7.3137 7.3696 7.3696 7.4246 7.4246 7.6124 7.6124 8.1920 8.1920 8.2015 8.2015 8.7933 8.7933 9.0068 9.0068 9.5297 9.5297 9.8968 9.8968 9.9788 9.9788 10.0711 10.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4310 0.1872 ( 7543 PWs) bands (ev): -0.7552 -0.7552 -0.1594 -0.1594 0.2005 0.2005 0.7912 0.7912 2.1294 2.1294 2.3810 2.3810 2.7915 2.7915 3.1917 3.1917 4.0091 4.0091 4.4280 4.4280 4.7709 4.7709 4.9679 4.9679 5.2795 5.2795 6.1255 6.1255 6.4612 6.4612 6.6705 6.6705 6.7384 6.7384 6.9378 6.9378 7.0866 7.0866 7.1780 7.1780 7.3263 7.3263 7.5065 7.5065 7.6571 7.6571 8.0008 8.0008 8.6431 8.6431 9.0413 9.0413 9.0860 9.0860 9.5322 9.5322 9.7849 9.7849 10.1299 10.1299 10.4236 10.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3764 0.0000 ( 7550 PWs) bands (ev): -1.2168 -1.2168 0.2986 0.2986 0.5399 0.5399 0.8175 0.8175 2.0108 2.0108 2.3171 2.3171 2.8463 2.8463 3.0574 3.0574 4.4061 4.4061 4.5087 4.5087 4.5130 4.5130 5.2627 5.2627 5.4448 5.4448 5.6083 5.6083 6.0777 6.0777 6.5732 6.5732 6.7824 6.7824 6.8779 6.8779 7.0646 7.0646 7.1017 7.1017 7.3181 7.3181 7.5809 7.5809 7.6498 7.6498 7.8705 7.8705 7.9327 7.9327 8.7215 8.7215 9.3841 9.3841 9.5294 9.5294 9.6748 9.6748 10.0162 10.0162 10.4307 10.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3764 0.1872 ( 7553 PWs) bands (ev): -1.0078 -1.0078 -0.3890 -0.3890 0.5529 0.5529 1.1568 1.1568 2.0756 2.0756 2.9782 2.9782 3.1907 3.1907 3.4743 3.4743 3.5705 3.5705 3.8483 3.8483 4.0219 4.0219 5.2060 5.2060 5.6330 5.6330 5.9546 5.9546 6.2229 6.2229 6.3139 6.3139 6.5309 6.5309 6.7388 6.7388 7.0396 7.0396 7.0897 7.0897 7.4918 7.4918 7.5908 7.5908 7.6819 7.6819 8.0030 8.0030 8.2063 8.2063 8.7785 8.7785 9.2830 9.2830 9.4716 9.4716 9.7366 9.7366 10.2328 10.2328 10.5535 10.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1746 0.0000 ( 7551 PWs) bands (ev): -1.8835 -1.8835 -0.0987 -0.0987 0.1069 0.1069 1.9729 1.9729 2.1369 2.1369 3.4772 3.4772 3.6969 3.6969 3.7925 3.7925 4.1647 4.1647 4.2121 4.2121 5.0417 5.0417 5.2934 5.2934 5.5976 5.5976 5.6190 5.6190 6.0365 6.0365 6.0667 6.0667 6.5105 6.5105 6.7190 6.7190 6.8578 6.8578 7.0182 7.0182 7.1587 7.1587 7.4408 7.4408 7.5591 7.5591 7.7450 7.7450 8.1098 8.1098 8.4303 8.4303 8.8871 8.8871 9.1470 9.1470 9.5110 9.5110 9.8980 9.8980 9.9461 9.9461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1418 0.1418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1746 0.1872 ( 7537 PWs) bands (ev): -1.6714 -1.6714 -1.0402 -1.0402 1.4174 1.4174 2.1655 2.1655 2.3354 2.3354 2.7923 2.7923 2.8343 2.8343 3.2550 3.2550 4.3542 4.3542 4.7284 4.7284 5.0079 5.0079 5.4659 5.4659 5.7321 5.7321 5.9395 5.9395 6.1947 6.1947 6.2451 6.2451 6.4292 6.4292 6.5371 6.5371 6.5728 6.5728 6.7907 6.7907 7.5485 7.5485 7.5896 7.5896 7.7145 7.7145 7.7516 7.7516 7.8432 7.8432 8.0866 8.0866 9.1212 9.1212 9.1930 9.1930 9.2924 9.2924 9.7127 9.7127 10.0272 10.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0545-0.0000 ( 7540 PWs) bands (ev): -1.3315 -1.3315 -0.1146 -0.1146 0.4301 0.4301 0.6933 0.6933 1.6042 1.6042 1.9334 1.9334 3.7977 3.7977 4.7287 4.7287 4.8579 4.8579 5.2487 5.2487 5.4467 5.4467 5.6734 5.6734 5.6846 5.6846 5.8634 5.8634 5.9839 5.9839 6.2484 6.2484 6.4297 6.4297 6.6406 6.6406 6.6656 6.6656 6.7886 6.7886 6.9482 6.9482 7.3878 7.3878 7.5021 7.5021 7.6521 7.6521 8.0961 8.0961 8.6283 8.6283 8.8426 8.8426 8.9212 8.9212 9.0862 9.0862 9.7756 9.7756 9.8861 9.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8125 0.8125 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0545 0.1872 ( 7543 PWs) bands (ev): -1.1227 -1.1227 -0.5079 -0.5079 0.1337 0.1337 0.7399 0.7399 1.9716 1.9716 3.1305 3.1305 3.6235 3.6235 4.0619 4.0619 4.6133 4.6133 4.6793 4.6793 4.9412 4.9412 5.3926 5.3926 5.4211 5.4211 5.6176 5.6176 6.1962 6.1962 6.3348 6.3348 6.6014 6.6014 6.7794 6.7794 6.8274 6.8274 6.9193 6.9193 7.3043 7.3043 7.4446 7.4446 7.5095 7.5095 7.8562 7.8562 8.5066 8.5066 8.8408 8.8408 9.1647 9.1647 9.2583 9.2583 9.5971 9.5971 9.8241 9.8241 10.2012 10.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8327 0.8327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2564-0.0000 ( 7555 PWs) bands (ev): -0.9619 -0.9619 -0.0552 -0.0552 0.7863 0.7863 1.0292 1.0292 1.6499 1.6499 1.9749 1.9749 2.0333 2.0333 3.5836 3.5836 3.8729 3.8729 4.3061 4.3061 5.5945 5.5945 5.7255 5.7255 5.8356 5.8356 6.0357 6.0357 6.2336 6.2336 6.3631 6.3631 6.6458 6.6458 6.8753 6.8753 7.0681 7.0681 7.3137 7.3137 7.3696 7.3696 7.4246 7.4246 7.6124 7.6124 8.1920 8.1920 8.2015 8.2015 8.7933 8.7933 9.0068 9.0068 9.5297 9.5297 9.8968 9.8968 9.9788 9.9788 10.0711 10.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2564 0.1872 ( 7543 PWs) bands (ev): -0.7552 -0.7552 -0.1594 -0.1594 0.2005 0.2005 0.7912 0.7912 2.1294 2.1294 2.3810 2.3810 2.7915 2.7915 3.1917 3.1917 4.0091 4.0091 4.4280 4.4280 4.7709 4.7709 4.9679 4.9679 5.2795 5.2795 6.1255 6.1255 6.4612 6.4612 6.6705 6.6705 6.7384 6.7384 6.9378 6.9378 7.0866 7.0866 7.1780 7.1780 7.3263 7.3263 7.5065 7.5065 7.6571 7.6571 8.0008 8.0008 8.6431 8.6431 9.0413 9.0413 9.0860 9.0860 9.5322 9.5322 9.7849 9.7849 10.1299 10.1299 10.4236 10.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4582-0.0000 ( 7530 PWs) bands (ev): -0.1415 -0.1415 0.4810 0.4810 0.4877 0.4877 1.5939 1.5939 1.8212 1.8212 2.1067 2.1067 2.1925 2.1925 2.4027 2.4027 2.4393 2.4393 2.8308 2.8308 4.1419 4.1419 4.6695 4.6695 5.9541 5.9541 6.0177 6.0177 6.3061 6.3061 6.6179 6.6179 6.9596 6.9596 7.0995 7.0995 7.2387 7.2387 7.6927 7.6927 7.7090 7.7090 7.7517 7.7517 7.8266 7.8266 8.1060 8.1060 8.4582 8.4582 8.7084 8.7084 9.3405 9.3405 9.4999 9.4999 10.2673 10.2673 10.7505 10.7505 11.0255 11.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4582 0.1872 ( 7559 PWs) bands (ev): 0.0590 0.0590 0.5630 0.5630 0.6797 0.6797 0.8462 0.8462 1.2700 1.2700 1.3567 1.3567 2.7860 2.7860 3.0842 3.0842 3.3236 3.3236 3.5778 3.5778 3.9582 3.9582 4.8136 4.8136 5.0682 5.0682 5.3024 5.3024 5.6348 5.6348 6.6070 6.6070 7.0119 7.0119 7.0744 7.0744 7.2782 7.2782 7.4411 7.4411 7.6783 7.6783 7.7058 7.7058 7.7826 7.7826 7.9850 7.9850 8.3017 8.3017 8.7830 8.7830 10.2591 10.2591 10.4069 10.4069 11.0503 11.0503 11.0872 11.0872 11.2433 11.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3492 0.0000 ( 7549 PWs) bands (ev): -0.6205 -0.6205 1.0810 1.0810 1.1127 1.1127 1.1426 1.1426 1.5449 1.5449 1.5527 1.5527 2.7071 2.7071 3.0417 3.0417 3.0477 3.0477 3.0884 3.0884 3.1267 3.1267 3.9402 3.9402 5.7664 5.7664 5.7853 5.7853 6.5562 6.5562 6.8602 6.8602 6.9131 6.9131 7.0488 7.0488 7.2243 7.2243 7.6793 7.6793 7.7193 7.7193 7.7663 7.7663 7.9528 7.9528 8.0091 8.0091 8.7065 8.7065 8.7853 8.7853 8.7948 8.7948 9.8114 9.8114 10.1640 10.1640 10.1768 10.1768 10.5339 10.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3492 0.1872 ( 7559 PWs) bands (ev): -0.4138 -0.4138 0.1985 0.1985 1.2841 1.2841 1.5106 1.5106 1.7199 1.7199 1.8918 1.8918 2.1696 2.1696 2.3551 2.3551 2.6853 2.6853 4.2692 4.2692 4.3046 4.3046 4.3821 4.3821 4.8349 4.8349 5.7445 5.7445 5.7681 5.7681 6.0652 6.0652 6.9392 6.9392 7.0154 7.0154 7.2713 7.2713 7.3892 7.3892 7.7343 7.7343 7.7588 7.7588 7.7907 7.7907 8.1315 8.1315 8.1795 8.1795 8.3773 8.3773 10.1272 10.1272 10.2283 10.2283 10.6015 10.6015 10.7455 10.7455 11.0653 11.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1473-0.0000 ( 7550 PWs) bands (ev): -1.2168 -1.2168 0.2986 0.2986 0.5399 0.5399 0.8175 0.8175 2.0108 2.0108 2.3171 2.3171 2.8463 2.8463 3.0574 3.0574 4.4061 4.4061 4.5087 4.5087 4.5130 4.5130 5.2627 5.2627 5.4448 5.4448 5.6083 5.6083 6.0777 6.0777 6.5732 6.5732 6.7824 6.7824 6.8779 6.8779 7.0646 7.0646 7.1017 7.1017 7.3181 7.3181 7.5809 7.5809 7.6498 7.6498 7.8705 7.8705 7.9327 7.9327 8.7215 8.7215 9.3841 9.3841 9.5294 9.5294 9.6748 9.6748 10.0162 10.0162 10.4307 10.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1473 0.1872 ( 7553 PWs) bands (ev): -1.0078 -1.0078 -0.3890 -0.3890 0.5529 0.5529 1.1568 1.1568 2.0756 2.0756 2.9782 2.9782 3.1907 3.1907 3.4743 3.4743 3.5705 3.5705 3.8483 3.8483 4.0219 4.0219 5.2060 5.2060 5.6330 5.6330 5.9546 5.9546 6.2229 6.2229 6.3139 6.3139 6.5309 6.5309 6.7388 6.7388 7.0396 7.0396 7.0897 7.0897 7.4918 7.4918 7.5908 7.5908 7.6819 7.6819 8.0030 8.0030 8.2063 8.2063 8.7785 8.7785 9.2830 9.2830 9.4716 9.4716 9.7366 9.7366 10.2328 10.2328 10.5535 10.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2018 0.1872 ( 7532 PWs) bands (ev): -1.8514 -1.8514 -1.2181 -1.2181 1.2472 1.2472 1.7885 1.7885 2.3589 2.3589 3.0213 3.0213 3.7298 3.7298 4.1369 4.1369 4.4091 4.4091 4.6007 4.6007 5.0087 5.0087 5.7120 5.7120 5.8595 5.8595 6.0149 6.0149 6.1344 6.1344 6.2234 6.2234 6.5190 6.5190 6.7083 6.7083 6.8555 6.8555 6.9066 6.9066 7.3626 7.3626 7.6202 7.6202 7.6752 7.6752 7.7071 7.7071 7.8169 7.8169 8.2261 8.2261 9.0485 9.0485 9.3555 9.3555 9.5069 9.5069 9.7643 9.7643 10.0004 10.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4037 0.1872 ( 7543 PWs) bands (ev): -1.1227 -1.1227 -0.5079 -0.5079 0.1337 0.1337 0.7399 0.7399 1.9716 1.9716 3.1305 3.1305 3.6235 3.6235 4.0619 4.0619 4.6133 4.6133 4.6793 4.6793 4.9412 4.9412 5.3926 5.3926 5.4211 5.4211 5.6176 5.6176 6.1962 6.1962 6.3348 6.3348 6.6014 6.6014 6.7794 6.7794 6.8274 6.8274 6.9193 6.9193 7.3043 7.3043 7.4446 7.4446 7.5095 7.5095 7.8562 7.8562 8.5066 8.5066 8.8408 8.8408 9.1647 9.1647 9.2583 9.2583 9.5971 9.5971 9.8241 9.8241 10.2012 10.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8328 0.8328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0273 0.1872 ( 7532 PWs) bands (ev): -1.8514 -1.8514 -1.2181 -1.2181 1.2472 1.2472 1.7885 1.7885 2.3589 2.3589 3.0213 3.0213 3.7298 3.7298 4.1369 4.1369 4.4091 4.4091 4.6007 4.6007 5.0087 5.0087 5.7120 5.7120 5.8595 5.8595 6.0149 6.0149 6.1344 6.1344 6.2234 6.2234 6.5190 6.5190 6.7083 6.7083 6.8555 6.8555 6.9066 6.9066 7.3626 7.3626 7.6202 7.6202 7.6752 7.6752 7.7071 7.7071 7.8169 7.8169 8.2261 8.2261 9.0485 9.0485 9.3555 9.3555 9.5069 9.5069 9.7643 9.7643 10.0004 10.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2291 0.1872 ( 7531 PWs) bands (ev): -1.5400 -1.5400 -0.9106 -0.9106 1.4883 1.4883 1.7196 1.7196 1.8671 1.8671 2.2999 2.2999 2.4034 2.4034 3.3738 3.3738 4.4996 4.4996 4.7039 4.7039 5.5997 5.5997 5.7524 5.7524 6.1081 6.1081 6.2128 6.2128 6.3857 6.3857 6.5629 6.5629 6.6427 6.6427 6.7087 6.7087 6.9938 6.9938 7.2270 7.2270 7.4625 7.4625 7.5096 7.5096 7.7581 7.7581 7.9067 7.9067 8.1533 8.1533 8.4214 8.4214 9.0235 9.0235 9.2122 9.2122 9.8268 9.8268 9.9233 9.9233 10.0972 10.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4310 0.1872 ( 7543 PWs) bands (ev): -0.7552 -0.7552 -0.1594 -0.1594 0.2005 0.2005 0.7912 0.7912 2.1294 2.1294 2.3810 2.3810 2.7915 2.7915 3.1917 3.1917 4.0091 4.0091 4.4280 4.4280 4.7709 4.7709 4.9679 4.9679 5.2795 5.2795 6.1255 6.1255 6.4612 6.4612 6.6705 6.6705 6.7384 6.7384 6.9378 6.9378 7.0866 7.0866 7.1780 7.1780 7.3263 7.3263 7.5065 7.5065 7.6571 7.6571 8.0008 8.0008 8.6431 8.6431 9.0413 9.0413 9.0860 9.0860 9.5322 9.5322 9.7849 9.7849 10.1299 10.1299 10.4236 10.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3764 0.1872 ( 7553 PWs) bands (ev): -1.0078 -1.0078 -0.3890 -0.3890 0.5529 0.5529 1.1568 1.1568 2.0756 2.0756 2.9782 2.9782 3.1907 3.1907 3.4743 3.4743 3.5705 3.5705 3.8483 3.8483 4.0219 4.0219 5.2060 5.2060 5.6330 5.6330 5.9546 5.9546 6.2229 6.2229 6.3139 6.3139 6.5309 6.5309 6.7388 6.7388 7.0396 7.0396 7.0897 7.0897 7.4918 7.4918 7.5908 7.5908 7.6819 7.6819 8.0030 8.0030 8.2063 8.2063 8.7785 8.7785 9.2830 9.2830 9.4716 9.4716 9.7366 9.7366 10.2328 10.2328 10.5534 10.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.1746 0.1872 ( 7537 PWs) bands (ev): -1.6714 -1.6714 -1.0402 -1.0402 1.4174 1.4174 2.1655 2.1655 2.3354 2.3354 2.7923 2.7923 2.8343 2.8343 3.2550 3.2550 4.3542 4.3542 4.7284 4.7284 5.0079 5.0079 5.4659 5.4659 5.7321 5.7321 5.9395 5.9395 6.1947 6.1947 6.2451 6.2451 6.4292 6.4292 6.5371 6.5371 6.5728 6.5728 6.7907 6.7907 7.5485 7.5485 7.5896 7.5896 7.7145 7.7145 7.7516 7.7516 7.8432 7.8432 8.0866 8.0866 9.1212 9.1212 9.1930 9.1930 9.2924 9.2924 9.7127 9.7127 10.0272 10.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0545 0.1872 ( 7543 PWs) bands (ev): -1.1227 -1.1227 -0.5079 -0.5079 0.1337 0.1337 0.7399 0.7399 1.9716 1.9716 3.1305 3.1305 3.6235 3.6235 4.0619 4.0619 4.6133 4.6133 4.6793 4.6793 4.9412 4.9412 5.3926 5.3926 5.4211 5.4211 5.6176 5.6176 6.1962 6.1962 6.3348 6.3348 6.6014 6.6014 6.7794 6.7794 6.8274 6.8274 6.9193 6.9193 7.3043 7.3043 7.4446 7.4446 7.5095 7.5095 7.8562 7.8562 8.5066 8.5066 8.8408 8.8408 9.1647 9.1647 9.2583 9.2583 9.5971 9.5971 9.8241 9.8241 10.2012 10.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8328 0.8328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2564 0.1872 ( 7543 PWs) bands (ev): -0.7552 -0.7552 -0.1594 -0.1594 0.2005 0.2005 0.7912 0.7912 2.1294 2.1294 2.3810 2.3810 2.7915 2.7915 3.1917 3.1917 4.0091 4.0091 4.4280 4.4280 4.7709 4.7709 4.9679 4.9679 5.2795 5.2795 6.1255 6.1255 6.4612 6.4612 6.6705 6.6705 6.7384 6.7384 6.9378 6.9378 7.0866 7.0866 7.1780 7.1780 7.3263 7.3263 7.5065 7.5065 7.6571 7.6571 8.0008 8.0008 8.6431 8.6431 9.0413 9.0413 9.0860 9.0860 9.5322 9.5322 9.7849 9.7849 10.1299 10.1299 10.4236 10.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000-0.4582 0.1872 ( 7559 PWs) bands (ev): 0.0590 0.0590 0.5630 0.5630 0.6797 0.6797 0.8462 0.8462 1.2700 1.2700 1.3567 1.3567 2.7860 2.7860 3.0842 3.0842 3.3236 3.3236 3.5778 3.5778 3.9582 3.9582 4.8136 4.8136 5.0682 5.0682 5.3024 5.3024 5.6348 5.6348 6.6070 6.6070 7.0119 7.0119 7.0744 7.0744 7.2782 7.2782 7.4411 7.4411 7.6783 7.6783 7.7058 7.7058 7.7826 7.7826 7.9850 7.9850 8.3017 8.3017 8.7830 8.7830 10.2591 10.2591 10.4069 10.4069 11.0503 11.0503 11.0872 11.0872 11.2434 11.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3492 0.1872 ( 7559 PWs) bands (ev): -0.4138 -0.4138 0.1985 0.1985 1.2841 1.2841 1.5106 1.5106 1.7199 1.7199 1.8918 1.8918 2.1696 2.1696 2.3551 2.3551 2.6853 2.6853 4.2692 4.2692 4.3046 4.3046 4.3821 4.3821 4.8349 4.8349 5.7445 5.7445 5.7681 5.7681 6.0652 6.0652 6.9392 6.9392 7.0154 7.0154 7.2713 7.2713 7.3892 7.3892 7.7343 7.7343 7.7588 7.7588 7.7907 7.7907 8.1315 8.1315 8.1795 8.1795 8.3773 8.3773 10.1272 10.1272 10.2283 10.2283 10.6015 10.6015 10.7455 10.7455 11.0653 11.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1473 0.1872 ( 7553 PWs) bands (ev): -1.0078 -1.0078 -0.3890 -0.3890 0.5529 0.5529 1.1568 1.1568 2.0756 2.0756 2.9782 2.9782 3.1907 3.1907 3.4743 3.4743 3.5705 3.5705 3.8483 3.8483 4.0219 4.0219 5.2060 5.2060 5.6330 5.6330 5.9546 5.9546 6.2229 6.2229 6.3139 6.3139 6.5309 6.5309 6.7388 6.7388 7.0396 7.0396 7.0897 7.0897 7.4918 7.4918 7.5908 7.5908 7.6819 7.6819 8.0030 8.0030 8.2063 8.2063 8.7785 8.7785 9.2830 9.2830 9.4716 9.4716 9.7366 9.7366 10.2328 10.2328 10.5535 10.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8626 ev ! total energy = -183.14680407 Ry Harris-Foulkes estimate = -183.14680407 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.98741751 Ry hartree contribution = 39.27312393 Ry xc contribution = -93.06372204 Ry ewald contribution = -126.36849515 Ry smearing contrib. (-TS) = -0.00029330 Ry convergence has been achieved in 15 iterations Writing output data file Al6Fe.save init_run : 5.19s CPU 5.33s WALL ( 1 calls) electrons : 148.96s CPU 150.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.90s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 123.48s CPU 124.77s WALL ( 15 calls) sum_band : 22.61s CPU 22.78s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 2.83s CPU 2.87s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.06s WALL ( 1178 calls) cegterg : 107.06s CPU 108.05s WALL ( 570 calls) Called by sum_band: sum_band:bec : 8.51s CPU 8.68s WALL ( 570 calls) addusdens : 1.05s CPU 1.06s WALL ( 15 calls) Called by *egterg: h_psi : 71.56s CPU 72.23s WALL ( 2318 calls) s_psi : 12.35s CPU 12.36s WALL ( 2318 calls) g_psi : 0.18s CPU 0.17s WALL ( 1710 calls) cdiaghg : 16.84s CPU 16.93s WALL ( 2280 calls) cegterg:over : 3.51s CPU 3.70s WALL ( 1710 calls) cegterg:upda : 3.13s CPU 3.17s WALL ( 1710 calls) cegterg:last : 1.35s CPU 1.41s WALL ( 635 calls) cdiaghg:chol : 1.04s CPU 1.00s WALL ( 2280 calls) cdiaghg:inve : 0.61s CPU 0.64s WALL ( 2280 calls) cdiaghg:para : 1.12s CPU 1.10s WALL ( 4560 calls) Called by h_psi: h_psi:vloc : 45.81s CPU 46.49s WALL ( 2318 calls) h_psi:vnl : 25.51s CPU 25.50s WALL ( 2318 calls) add_vuspsi : 14.31s CPU 14.13s WALL ( 2318 calls) General routines calbec : 15.23s CPU 15.28s WALL ( 2888 calls) fft : 0.14s CPU 0.14s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 50.24s CPU 51.17s WALL ( 482696 calls) interpolate : 0.07s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 17.30s CPU 17.58s WALL ( 483300 calls) PWSCF : 2m38.59s CPU 2m44.22s WALL This run was terminated on: 19:17:49 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=