Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 6:49 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 105 75 21 2575 1549 239 Max 106 76 22 2578 1564 240 Sum 3793 2709 777 92773 56011 8625 bravais-lattice index = 14 lattice parameter (alat) = 13.6060 a.u. unit-cell volume = 1325.8693 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 13.606027 celldm(2)= 1.000000 celldm(3)= 0.526389 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.526389 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.899736 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2631944 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2631944 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2631944 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2631944 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2631944 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2631944 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2631944 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2631944 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3166227), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6332454), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9498681), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3166227), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6332454), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9498681), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3166227), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6332454), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9498681), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 92773 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 56011 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 400, 122) NL pseudopotentials 1.45 Mb ( 200, 476) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 1180) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 400, 488) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 1.77 Mb ( 476, 2, 122) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 101.98537, renormalised to 102.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.7 secs total energy = -702.31242310 Ry Harris-Foulkes estimate = -703.13570505 Ry estimated scf accuracy < 1.07099100 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.1 total cpu time spent up to now is 21.3 secs total energy = -700.58246214 Ry Harris-Foulkes estimate = -704.88872964 Ry estimated scf accuracy < 20.61975698 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.5 total cpu time spent up to now is 30.7 secs total energy = -702.86454341 Ry Harris-Foulkes estimate = -703.06870350 Ry estimated scf accuracy < 1.01203897 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 1.8 total cpu time spent up to now is 35.3 secs total energy = -702.91546916 Ry Harris-Foulkes estimate = -702.93840264 Ry estimated scf accuracy < 0.11893895 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.7 total cpu time spent up to now is 43.2 secs total energy = -702.95486802 Ry Harris-Foulkes estimate = -702.96052474 Ry estimated scf accuracy < 0.04467239 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 47.5 secs total energy = -702.95125993 Ry Harris-Foulkes estimate = -702.95584425 Ry estimated scf accuracy < 0.02159660 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52.8 secs total energy = -702.95386873 Ry Harris-Foulkes estimate = -702.95388048 Ry estimated scf accuracy < 0.00007512 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 6.1 total cpu time spent up to now is 62.9 secs total energy = -702.95429449 Ry Harris-Foulkes estimate = -702.95432393 Ry estimated scf accuracy < 0.00010826 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 2.3 total cpu time spent up to now is 67.8 secs total energy = -702.95430278 Ry Harris-Foulkes estimate = -702.95430390 Ry estimated scf accuracy < 0.00000755 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-09, avg # of iterations = 4.4 total cpu time spent up to now is 74.7 secs total energy = -702.95430465 Ry Harris-Foulkes estimate = -702.95430467 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 5.2 total cpu time spent up to now is 84.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7031 PWs) bands (ev): -29.5772 -29.5772 -29.5767 -29.5767 -10.6502 -10.6502 -10.6399 -10.6399 -9.2887 -9.2887 -9.2682 -9.2682 -9.1755 -9.1755 -9.1685 -9.1685 1.8907 1.8907 3.6510 3.6510 3.6818 3.6818 4.0766 4.0766 5.6986 5.6986 7.2919 7.2919 7.7869 7.7869 7.8139 7.8139 8.4655 8.4655 8.7067 8.7067 8.8744 8.8744 8.9717 8.9717 9.1031 9.1031 9.1301 9.1301 9.1349 9.1349 9.1666 9.1666 9.1753 9.1753 9.9023 9.9023 9.9350 9.9350 9.9493 9.9493 10.0846 10.0846 10.3247 10.3247 10.3616 10.3616 10.4594 10.4594 10.5116 10.5116 10.5298 10.5298 10.5755 10.5755 10.6200 10.6200 10.7548 10.7548 10.7549 10.7549 10.9037 10.9037 11.1727 11.1727 11.3638 11.3638 11.3809 11.3809 11.4269 11.4269 11.5025 11.5025 11.5987 11.5987 11.6288 11.6288 11.8303 11.8303 11.9072 11.9072 11.9290 11.9290 11.9458 11.9458 11.9578 11.9578 11.9616 11.9616 12.1680 12.1680 12.1753 12.1753 12.2522 12.2522 12.5107 12.5107 12.7915 12.7915 12.7945 12.7945 13.3356 13.3356 13.3623 13.3623 13.6533 13.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9975 0.9975 0.9941 0.9941 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3166 ( 6995 PWs) bands (ev): -29.5741 -29.5741 -29.5737 -29.5737 -10.6591 -10.6591 -10.6506 -10.6506 -9.2790 -9.2790 -9.2617 -9.2617 -9.2134 -9.2134 -9.2078 -9.2078 2.1800 2.1800 3.7738 3.7738 3.8006 3.8006 4.2099 4.2099 5.9971 5.9971 7.5372 7.5372 7.8173 7.8173 7.8351 7.8351 8.3608 8.3608 8.5719 8.5719 8.8071 8.8071 8.9235 8.9235 8.9438 8.9438 8.9522 8.9522 9.2316 9.2316 9.2451 9.2451 9.3106 9.3106 9.8865 9.8865 9.9126 9.9126 10.0152 10.0152 10.1086 10.1086 10.2099 10.2099 10.2111 10.2111 10.2587 10.2587 10.3688 10.3688 10.3913 10.3913 10.6101 10.6101 10.6532 10.6532 10.6603 10.6603 10.6915 10.6915 10.8758 10.8758 10.8799 10.8799 11.2603 11.2603 11.2774 11.2774 11.3258 11.3258 11.3405 11.3405 11.5955 11.5955 11.6993 11.6993 11.8362 11.8362 11.8847 11.8847 11.9319 11.9319 11.9419 11.9419 11.9863 11.9863 11.9890 11.9890 12.1681 12.1681 12.1924 12.1924 12.3897 12.3897 12.5509 12.5509 12.9675 12.9675 13.1440 13.1440 13.1765 13.1765 13.2970 13.2970 13.5502 13.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9982 0.9982 0.9539 0.9539 0.9442 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6332 ( 6984 PWs) bands (ev): -29.5680 -29.5680 -29.5677 -29.5677 -10.6794 -10.6794 -10.6749 -10.6749 -9.2885 -9.2885 -9.2855 -9.2855 -9.2548 -9.2548 -9.2451 -9.2451 2.9734 2.9734 4.0526 4.0526 4.0681 4.0681 4.4035 4.4035 6.8441 6.8441 7.5297 7.5297 7.6015 7.6015 7.6091 7.6091 7.7187 7.7187 8.1566 8.1566 8.8208 8.8208 8.9883 8.9883 9.0289 9.0289 9.2713 9.2713 9.2919 9.2919 9.3834 9.3834 9.5390 9.5390 9.8225 9.8225 9.8771 9.8771 9.9177 9.9177 10.0558 10.0558 10.0567 10.0567 10.2172 10.2172 10.4116 10.4116 10.4405 10.4405 10.4469 10.4469 10.4646 10.4646 10.6253 10.6253 10.6264 10.6264 10.6602 10.6602 10.8138 10.8138 10.8202 10.8202 10.8728 10.8728 10.9241 10.9241 11.2096 11.2096 11.2759 11.2759 11.2846 11.2846 11.3232 11.3232 11.4996 11.4996 11.8982 11.8982 11.8994 11.8994 11.9290 11.9290 11.9334 11.9334 12.0275 12.0275 12.0986 12.0986 12.1208 12.1208 12.2067 12.2067 12.5887 12.5887 12.6259 12.6259 12.8391 12.8391 12.9048 12.9048 12.9202 12.9202 12.9365 12.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9993 0.9993 0.9990 0.9990 0.4998 0.4998 0.0053 0.0053 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9499 ( 6968 PWs) bands (ev): -29.5648 -29.5648 -29.5648 -29.5648 -10.6897 -10.6897 -10.6897 -10.6897 -9.3200 -9.3200 -9.3200 -9.3200 -9.2423 -9.2423 -9.2423 -9.2423 3.9683 3.9683 3.9683 3.9683 4.2190 4.2190 4.2190 4.2190 7.1621 7.1621 7.1621 7.1621 7.4006 7.4006 7.4006 7.4006 8.0148 8.0148 8.0148 8.0148 8.8335 8.8335 8.8335 8.8335 8.9808 8.9808 8.9808 8.9808 9.5372 9.5372 9.5372 9.5372 9.8971 9.8971 9.8971 9.8971 10.0241 10.0241 10.0241 10.0241 10.0327 10.0327 10.0327 10.0327 10.4719 10.4719 10.4719 10.4719 10.5118 10.5118 10.5118 10.5118 10.5479 10.5479 10.5479 10.5479 10.5977 10.5977 10.5977 10.5977 10.7364 10.7364 10.7364 10.7364 10.7995 10.7995 10.7995 10.7995 11.1241 11.1241 11.1241 11.1241 11.1985 11.1985 11.1985 11.1985 11.2191 11.2191 11.2191 11.2191 11.8706 11.8706 11.8706 11.8706 11.8896 11.8896 11.8896 11.8896 12.1291 12.1291 12.1291 12.1291 12.2855 12.2855 12.2855 12.2855 12.3747 12.3747 12.3747 12.3747 12.5824 12.5824 12.5824 12.5824 13.2122 13.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 7018 PWs) bands (ev): -29.5771 -29.5771 -29.5768 -29.5768 -10.6477 -10.6477 -10.6426 -10.6426 -9.2838 -9.2838 -9.2735 -9.2735 -9.1738 -9.1738 -9.1703 -9.1703 2.2067 2.2067 3.0215 3.0215 3.7556 3.7556 3.9666 3.9666 6.2750 6.2750 7.2078 7.2078 7.6788 7.6788 8.1241 8.1241 8.3823 8.3823 8.6117 8.6117 8.8663 8.8663 8.8898 8.8898 9.0088 9.0088 9.0136 9.0136 9.1431 9.1431 9.1706 9.1706 9.3035 9.3035 9.8750 9.8750 9.8982 9.8982 10.0065 10.0065 10.0592 10.0592 10.2473 10.2473 10.3512 10.3512 10.4798 10.4798 10.5306 10.5306 10.5741 10.5741 10.6930 10.6930 10.7721 10.7721 10.7842 10.7842 10.8849 10.8849 10.9697 10.9697 11.0326 11.0326 11.0916 11.0916 11.2320 11.2320 11.3207 11.3207 11.4601 11.4601 11.6004 11.6004 11.7222 11.7222 11.7968 11.7968 11.8771 11.8771 11.9967 11.9967 12.0007 12.0007 12.0336 12.0336 12.1429 12.1429 12.1764 12.1764 12.2095 12.2095 12.2901 12.2901 12.4536 12.4536 12.8770 12.8770 12.8816 12.8816 13.1361 13.1361 13.4861 13.4861 13.6717 13.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.8778 0.8778 0.3900 0.3900 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3166 ( 6980 PWs) bands (ev): -29.5740 -29.5740 -29.5738 -29.5738 -10.6571 -10.6571 -10.6528 -10.6528 -9.2750 -9.2750 -9.2662 -9.2662 -9.2124 -9.2124 -9.2090 -9.2090 2.4773 2.4773 3.2294 3.2294 3.8736 3.8736 4.0839 4.0839 6.5222 6.5222 7.3645 7.3645 7.9035 7.9035 7.9919 7.9919 8.4121 8.4121 8.4672 8.4672 8.6638 8.6638 8.6869 8.6869 9.0982 9.0982 9.1068 9.1068 9.1865 9.1865 9.1974 9.1974 9.3279 9.3279 9.6856 9.6856 9.8854 9.8854 9.9258 9.9258 10.0875 10.0875 10.2058 10.2058 10.2409 10.2409 10.2532 10.2532 10.4067 10.4067 10.4505 10.4505 10.6634 10.6634 10.6713 10.6713 10.8333 10.8333 10.8884 10.8884 10.9234 10.9234 10.9696 10.9696 11.1473 11.1473 11.2129 11.2129 11.2816 11.2816 11.2982 11.2982 11.5349 11.5349 11.6933 11.6933 11.7520 11.7520 11.7778 11.7778 11.8997 11.8997 11.9464 11.9464 11.9997 11.9997 12.1172 12.1172 12.2042 12.2042 12.2591 12.2591 12.4543 12.4543 12.6234 12.6234 12.8392 12.8392 12.9740 12.9740 13.0501 13.0501 13.2114 13.2114 13.4957 13.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9974 0.9974 0.8851 0.8851 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6332 ( 6971 PWs) bands (ev): -29.5679 -29.5679 -29.5678 -29.5678 -10.6784 -10.6784 -10.6760 -10.6760 -9.2881 -9.2881 -9.2863 -9.2863 -9.2526 -9.2526 -9.2472 -9.2472 3.2041 3.2041 3.7336 3.7336 4.1310 4.1310 4.3091 4.3091 6.9786 6.9786 7.2822 7.2822 7.4969 7.4969 7.8688 7.8688 7.9486 7.9486 8.3005 8.3005 8.5573 8.5573 8.9475 8.9475 9.1043 9.1043 9.2476 9.2476 9.2867 9.2867 9.4211 9.4211 9.6113 9.6113 9.6731 9.6731 9.7294 9.7294 9.9009 9.9009 10.0308 10.0308 10.0477 10.0477 10.3050 10.3050 10.3442 10.3442 10.4398 10.4398 10.4530 10.4530 10.5225 10.5225 10.6452 10.6452 10.7487 10.7487 10.7683 10.7683 10.8146 10.8146 10.8914 10.8914 11.0092 11.0092 11.0426 11.0426 11.0793 11.0793 11.1618 11.1618 11.2689 11.2689 11.3797 11.3797 11.5546 11.5546 11.6339 11.6339 11.7650 11.7650 11.8786 11.8786 11.9714 11.9714 12.0973 12.0973 12.1658 12.1658 12.1887 12.1887 12.2178 12.2178 12.5090 12.5090 12.7049 12.7049 12.7816 12.7816 12.8818 12.8818 13.0059 13.0059 13.0743 13.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.9499 ( 6982 PWs) bands (ev): -29.5648 -29.5648 -29.5648 -29.5648 -10.6903 -10.6903 -10.6892 -10.6892 -9.3205 -9.3205 -9.3199 -9.3199 -9.2428 -9.2428 -9.2418 -9.2418 3.9752 3.9752 3.9753 3.9753 4.2568 4.2568 4.2675 4.2675 6.7385 6.7385 6.7441 6.7441 7.5254 7.5254 7.5319 7.5319 8.3944 8.3944 8.4056 8.4056 8.6010 8.6010 8.6037 8.6037 9.2963 9.2963 9.3128 9.3128 9.5171 9.5171 9.5203 9.5203 9.7488 9.7488 9.7602 9.7602 9.8557 9.8557 9.8613 9.8613 10.1176 10.1176 10.1232 10.1232 10.3757 10.3757 10.3775 10.3775 10.4882 10.4882 10.4893 10.4893 10.5665 10.5665 10.5670 10.5670 10.6530 10.6530 10.6562 10.6562 10.7657 10.7657 10.7739 10.7739 10.9374 10.9374 10.9514 10.9514 11.1316 11.1316 11.1602 11.1602 11.1621 11.1621 11.2098 11.2098 11.2418 11.2418 11.2525 11.2525 11.5842 11.5842 11.5995 11.5995 11.9808 11.9808 11.9982 11.9982 12.1913 12.1913 12.2192 12.2192 12.3548 12.3548 12.3606 12.3606 12.3980 12.3980 12.4313 12.4313 12.4927 12.4927 12.5121 12.5121 13.2464 13.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.9687 0.8959 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 6977 PWs) bands (ev): -29.5770 -29.5770 -29.5769 -29.5769 -10.6465 -10.6465 -10.6440 -10.6440 -9.2817 -9.2817 -9.2766 -9.2766 -9.1727 -9.1727 -9.1710 -9.1710 2.4922 2.4922 3.1703 3.1703 3.2687 3.2687 3.6860 3.6860 6.8579 6.8579 7.4481 7.4481 7.7675 7.7675 7.7917 7.7917 8.2429 8.2429 8.3112 8.3112 8.8676 8.8676 8.9150 8.9150 8.9494 8.9494 9.1256 9.1256 9.2357 9.2357 9.3181 9.3181 9.5237 9.5237 9.7855 9.7855 9.8225 9.8225 9.9983 9.9983 10.1043 10.1043 10.1712 10.1712 10.4159 10.4159 10.4664 10.4664 10.4754 10.4754 10.5685 10.5685 10.6387 10.6387 10.7149 10.7149 10.7949 10.7949 10.8836 10.8836 10.9743 10.9743 11.0549 11.0549 11.0608 11.0608 11.1858 11.1858 11.4150 11.4150 11.4567 11.4567 11.5647 11.5647 11.7690 11.7690 11.9077 11.9077 11.9507 11.9507 11.9662 11.9662 12.0306 12.0306 12.0860 12.0860 12.1390 12.1390 12.1463 12.1463 12.3234 12.3234 12.3470 12.3470 12.4112 12.4112 12.7247 12.7247 12.8389 12.8389 12.9104 12.9104 13.2439 13.2439 13.5584 13.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9965 0.9965 0.9890 0.9890 0.4430 0.4430 0.0133 0.0133 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3166 ( 6975 PWs) bands (ev): -29.5740 -29.5740 -29.5739 -29.5739 -10.6561 -10.6561 -10.6539 -10.6539 -9.2733 -9.2733 -9.2689 -9.2689 -9.2114 -9.2114 -9.2094 -9.2094 2.7451 2.7451 3.3817 3.3817 3.4387 3.4387 3.8306 3.8306 6.9881 6.9881 7.4665 7.4665 7.9126 7.9126 7.9320 7.9320 8.2209 8.2209 8.2745 8.2745 8.7046 8.7046 8.8876 8.8876 8.9684 8.9684 9.1357 9.1357 9.1860 9.1860 9.2693 9.2693 9.3957 9.3957 9.6340 9.6340 9.9127 9.9127 10.0008 10.0008 10.1210 10.1210 10.1403 10.1403 10.2415 10.2415 10.2587 10.2587 10.3413 10.3413 10.4526 10.4526 10.7118 10.7118 10.8017 10.8017 10.8255 10.8255 10.9320 10.9320 10.9529 10.9529 11.0491 11.0491 11.1236 11.1236 11.1614 11.1614 11.1928 11.1928 11.2205 11.2205 11.6137 11.6137 11.6385 11.6385 11.6764 11.6764 11.7071 11.7071 11.8528 11.8528 11.8842 11.8842 12.0871 12.0871 12.1104 12.1104 12.2063 12.2063 12.2675 12.2675 12.6272 12.6272 12.6800 12.6800 12.7832 12.7832 12.9534 12.9535 12.9959 12.9959 13.1462 13.1462 13.4812 13.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0124 0.0124 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6332 ( 6980 PWs) bands (ev): -29.5679 -29.5679 -29.5678 -29.5678 -10.6779 -10.6779 -10.6766 -10.6766 -9.2879 -9.2879 -9.2869 -9.2869 -9.2514 -9.2514 -9.2485 -9.2485 3.4088 3.4088 3.8435 3.8435 3.8891 3.8891 4.1562 4.1562 6.9818 6.9818 7.0450 7.0450 7.5865 7.5865 7.7351 7.7351 8.1552 8.1552 8.5932 8.5932 8.6744 8.6744 8.7830 8.7830 9.1677 9.1677 9.2355 9.2355 9.2543 9.2543 9.4176 9.4176 9.5746 9.5746 9.5986 9.5986 9.8983 9.8983 9.9102 9.9102 9.9360 9.9360 10.1638 10.1638 10.2612 10.2612 10.3105 10.3105 10.4143 10.4143 10.4872 10.4872 10.5818 10.5818 10.6337 10.6337 10.6928 10.6928 10.7593 10.7593 10.8580 10.8580 10.9723 10.9723 11.0373 11.0373 11.0973 11.0973 11.1401 11.1401 11.2438 11.2438 11.2658 11.2658 11.3235 11.3235 11.5144 11.5144 11.5776 11.5776 11.6197 11.6197 11.6671 11.6671 11.9277 11.9277 12.0106 12.0106 12.2673 12.2673 12.3111 12.3111 12.4559 12.4559 12.5556 12.5556 12.6429 12.6429 12.6750 12.6750 13.0011 13.0011 13.0131 13.0131 13.1409 13.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7761 0.7761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.9499 ( 6988 PWs) bands (ev): -29.5648 -29.5648 -29.5648 -29.5648 -10.6902 -10.6902 -10.6894 -10.6894 -9.3204 -9.3204 -9.3199 -9.3199 -9.2428 -9.2428 -9.2421 -9.2421 3.9834 3.9834 4.1040 4.1040 4.1709 4.1709 4.3042 4.3042 6.5857 6.5857 6.7667 6.7667 7.0761 7.0761 7.3472 7.3472 8.5714 8.5714 8.7130 8.7130 8.7684 8.7684 9.1159 9.1159 9.1250 9.1250 9.3641 9.3641 9.4543 9.4543 9.4940 9.4940 9.6360 9.6360 9.7712 9.7712 9.7947 9.7947 9.8305 9.8305 9.9478 9.9478 10.1118 10.1118 10.3343 10.3343 10.4433 10.4433 10.4699 10.4699 10.4729 10.4729 10.5727 10.5727 10.6761 10.6761 10.6986 10.6986 10.7231 10.7231 10.7346 10.7346 10.7789 10.7789 11.0669 11.0669 11.0802 11.0802 11.1147 11.1147 11.1266 11.1266 11.2029 11.2029 11.2194 11.2194 11.2489 11.2489 11.2754 11.2754 11.4974 11.4974 11.5667 11.5667 11.7734 11.7734 11.9525 11.9525 12.2068 12.2068 12.2664 12.2664 12.3505 12.3505 12.4643 12.4643 12.5046 12.5046 12.5998 12.5998 12.6453 12.6453 12.7401 12.7401 13.0019 13.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0275 ev ! total energy = -702.95430473 Ry Harris-Foulkes estimate = -702.95430473 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.36860723 Ry hartree contribution = 107.44043946 Ry xc contribution = -306.77773357 Ry ewald contribution = -492.24757865 Ry smearing contrib. (-TS) = -0.00082474 Ry convergence has been achieved in 11 iterations Writing output data file YxFe2Six2.save init_run : 3.32s CPU 3.42s WALL ( 1 calls) electrons : 77.15s CPU 78.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.83s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 65.33s CPU 66.12s WALL ( 11 calls) sum_band : 9.38s CPU 9.45s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 2.47s CPU 2.49s WALL ( 12 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 276 calls) cegterg : 61.62s CPU 62.22s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.23s WALL ( 132 calls) addusdens : 1.18s CPU 1.19s WALL ( 11 calls) Called by *egterg: h_psi : 33.02s CPU 33.30s WALL ( 618 calls) s_psi : 6.18s CPU 6.13s WALL ( 618 calls) g_psi : 0.06s CPU 0.08s WALL ( 474 calls) cdiaghg : 17.16s CPU 17.35s WALL ( 606 calls) cegterg:over : 2.86s CPU 2.89s WALL ( 474 calls) cegterg:upda : 2.19s CPU 2.26s WALL ( 474 calls) cegterg:last : 0.98s CPU 1.00s WALL ( 145 calls) cdiaghg:chol : 1.06s CPU 1.09s WALL ( 606 calls) cdiaghg:inve : 0.85s CPU 0.85s WALL ( 606 calls) cdiaghg:para : 1.44s CPU 1.50s WALL ( 1212 calls) Called by h_psi: h_psi:vloc : 20.88s CPU 21.17s WALL ( 618 calls) h_psi:vnl : 12.02s CPU 12.02s WALL ( 618 calls) add_vuspsi : 6.66s CPU 6.64s WALL ( 618 calls) General routines calbec : 7.12s CPU 7.14s WALL ( 750 calls) fft : 0.15s CPU 0.17s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 22.57s CPU 22.87s WALL ( 232764 calls) interpolate : 0.05s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 9.07s CPU 9.21s WALL ( 233212 calls) PWSCF : 1m24.76s CPU 1m27.07s WALL This run was terminated on: 18: 8:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=