Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:26 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 50 39 11 1402 939 143 Max 51 40 12 1407 954 147 Sum 1813 1405 397 50573 34021 5215 bravais-lattice index = 14 lattice parameter (alat) = 10.3122 a.u. unit-cell volume = 759.1380 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 10.312235 celldm(2)= 1.000000 celldm(3)= 0.799340 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.799340 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.251032 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2502063), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5004127), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2502063), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.5004127), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2502063), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.5004127), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2502063), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5004127), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2502063), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5004127), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2502063), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.5004127), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2502063), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.5004127), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 50573 G-vectors FFT dimensions: ( 54, 54, 45) Smooth grid: 34021 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 248, 92) NL pseudopotentials 0.51 Mb ( 124, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1404) G-vector shells 0.00 Mb ( 643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 248, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 75.99460, renormalised to 76.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 36.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 3.6 total cpu time spent up to now is 14.5 secs total energy = -692.82869796 Ry Harris-Foulkes estimate = -693.08859278 Ry estimated scf accuracy < 0.35283123 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 3.7 total cpu time spent up to now is 21.2 secs total energy = -692.83575980 Ry Harris-Foulkes estimate = -693.09141186 Ry estimated scf accuracy < 0.55950304 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 3.7 total cpu time spent up to now is 26.9 secs total energy = -692.94549351 Ry Harris-Foulkes estimate = -693.00393252 Ry estimated scf accuracy < 0.17844357 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 31.7 secs total energy = -692.97199577 Ry Harris-Foulkes estimate = -692.97304050 Ry estimated scf accuracy < 0.00221292 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 5.1 total cpu time spent up to now is 40.1 secs total energy = -692.97426925 Ry Harris-Foulkes estimate = -692.97443964 Ry estimated scf accuracy < 0.00044041 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 2.2 total cpu time spent up to now is 44.4 secs total energy = -692.97432197 Ry Harris-Foulkes estimate = -692.97434568 Ry estimated scf accuracy < 0.00007497 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-08, avg # of iterations = 3.6 total cpu time spent up to now is 49.2 secs total energy = -692.97433848 Ry Harris-Foulkes estimate = -692.97433862 Ry estimated scf accuracy < 0.00000116 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 4.7 total cpu time spent up to now is 57.4 secs total energy = -692.97433953 Ry Harris-Foulkes estimate = -692.97434091 Ry estimated scf accuracy < 0.00000419 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.3 total cpu time spent up to now is 63.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4303 PWs) bands (ev): -8.3048 -8.3048 -8.3030 -8.3030 -8.2888 -8.2888 -8.2879 -8.2879 -7.2839 -7.2839 -7.2772 -7.2772 -7.2722 -7.2722 -7.2699 -7.2699 -7.2667 -7.2667 -7.2412 -7.2412 2.7201 2.7201 6.1030 6.1030 9.4403 9.4403 9.6369 9.6369 9.7959 9.7959 9.8244 9.8244 9.8667 9.8667 10.2387 10.2387 10.4393 10.4393 10.9782 10.9782 10.9892 10.9892 11.3002 11.3002 11.3086 11.3086 11.5113 11.5113 11.6060 11.6060 11.6293 11.6293 12.0605 12.0605 12.2063 12.2063 12.2688 12.2688 12.3104 12.3104 12.3339 12.3339 13.0865 13.0865 13.0896 13.0896 13.1493 13.1493 13.2291 13.2291 13.2325 13.2325 13.3012 13.3012 13.3697 13.3697 13.4106 13.4106 13.5663 13.5663 13.9882 13.9882 14.1374 14.1374 14.1473 14.1473 14.2076 14.2076 14.5103 14.5103 14.5811 14.5811 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 0.9999 0.9999 0.9999 0.9999 0.9860 0.9860 0.3143 0.3143 0.0223 0.0223 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 0.2502 ( 4278 PWs) bands (ev): -8.3035 -8.3035 -8.3007 -8.3007 -8.2905 -8.2905 -8.2884 -8.2884 -7.2832 -7.2832 -7.2809 -7.2809 -7.2795 -7.2795 -7.2603 -7.2603 -7.2570 -7.2570 -7.2464 -7.2464 3.0272 3.0272 5.8971 5.8971 9.2974 9.2974 9.6497 9.6497 9.7372 9.7372 9.7769 9.7769 10.0708 10.0708 10.1264 10.1264 10.4475 10.4475 11.0824 11.0824 11.0944 11.0944 11.1763 11.1763 11.2059 11.2059 11.4281 11.4281 11.6072 11.6072 12.1554 12.1554 12.1753 12.1753 12.2401 12.2401 12.3300 12.3300 12.3451 12.3451 12.3614 12.3614 12.9941 12.9941 13.0027 13.0027 13.0389 13.0389 13.0458 13.0458 13.2355 13.2355 13.3288 13.3288 13.3414 13.3414 13.3600 13.3600 13.3815 13.3815 13.8758 13.8758 14.0020 14.0020 14.1326 14.1326 14.1443 14.1443 14.3093 14.3093 14.3694 14.3694 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 0.9999 0.9999 0.9030 0.9030 0.7867 0.7867 0.4847 0.4847 0.1622 0.1622 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 0.5004 ( 4230 PWs) bands (ev): -8.2999 -8.2999 -8.2955 -8.2955 -8.2949 -8.2949 -8.2907 -8.2907 -7.2862 -7.2862 -7.2847 -7.2847 -7.2720 -7.2720 -7.2589 -7.2589 -7.2504 -7.2504 -7.2490 -7.2490 3.8928 3.8928 5.0616 5.0616 8.7905 8.7905 9.0672 9.0672 10.0518 10.0518 10.1517 10.1517 10.5065 10.5065 10.5093 10.5093 11.0262 11.0262 11.0336 11.0336 11.1685 11.1685 11.3040 11.3040 11.3303 11.3303 11.4244 11.4244 11.6486 11.6486 11.9078 11.9078 11.9394 11.9394 12.1056 12.1056 12.1807 12.1807 12.2779 12.2779 12.6643 12.6643 12.9131 12.9131 12.9338 12.9338 12.9540 12.9540 12.9772 12.9772 13.2846 13.2846 13.3194 13.3194 13.3302 13.3302 13.3461 13.3461 13.4281 13.4281 13.4383 13.4383 13.8787 13.8787 14.0545 14.0545 14.0935 14.0935 14.0966 14.0966 14.1120 14.1120 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 0.9958 0.9958 0.9488 0.9488 0.8936 0.8936 0.7228 0.7228 0.0063 0.0063 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 = 0.0000 0.2309-0.0000 ( 4260 PWs) bands (ev): -8.3029 -8.3029 -8.3008 -8.3008 -8.2882 -8.2882 -8.2882 -8.2882 -7.2832 -7.2832 -7.2745 -7.2745 -7.2726 -7.2726 -7.2673 -7.2673 -7.2631 -7.2631 -7.2424 -7.2424 2.9758 2.9758 5.8396 5.8396 8.6018 8.6018 8.8194 8.8194 9.8490 9.8490 9.9323 9.9323 10.4731 10.4731 10.5613 10.5613 10.8617 10.8617 10.9050 10.9050 11.0261 11.0261 11.0844 11.0844 11.3430 11.3430 11.3996 11.3996 11.5402 11.5402 11.8869 11.8869 12.0626 12.0626 12.2078 12.2078 12.2874 12.2874 12.3104 12.3104 12.4207 12.4207 12.9426 12.9426 13.0693 13.0693 13.1390 13.1390 13.1860 13.1860 13.1967 13.1967 13.3129 13.3129 13.3915 13.3915 13.4335 13.4335 13.6844 13.6844 13.8116 13.8116 13.8814 13.8814 13.9801 13.9801 14.1055 14.1055 14.5222 14.5222 15.1820 15.1820 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 0.9677 0.9677 0.0850 0.0850 0.0042 0.0042 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 0.2309 0.2502 ( 4268 PWs) bands (ev): -8.3024 -8.3024 -8.2980 -8.2980 -8.2910 -8.2910 -8.2871 -8.2871 -7.2812 -7.2812 -7.2791 -7.2791 -7.2761 -7.2761 -7.2595 -7.2595 -7.2568 -7.2568 -7.2470 -7.2470 3.2770 3.2770 5.7803 5.7803 8.5354 8.5354 9.0708 9.0708 9.3961 9.3961 9.9227 9.9227 10.4962 10.4962 10.6051 10.6051 10.6512 10.6512 10.7708 10.7708 10.9830 10.9830 11.2126 11.2126 11.4103 11.4103 11.5047 11.5047 11.5972 11.5972 12.0801 12.0801 12.1133 12.1133 12.2108 12.2108 12.2592 12.2592 12.3053 12.3053 12.3908 12.3908 12.9502 12.9502 12.9870 12.9870 13.0196 13.0196 13.0875 13.0875 13.1977 13.1977 13.3455 13.3455 13.3647 13.3647 13.3850 13.3850 13.4398 13.4398 13.7980 13.7980 13.8418 13.8418 13.8844 13.8844 14.0287 14.0287 14.4490 14.4490 15.1251 15.1251 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 0.7311 0.7311 0.3989 0.3989 0.1299 0.1299 0.0026 0.0026 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 0.2309 0.5004 ( 4279 PWs) bands (ev): -8.2996 -8.2996 -8.2953 -8.2953 -8.2926 -8.2926 -8.2885 -8.2885 -7.2826 -7.2826 -7.2814 -7.2814 -7.2707 -7.2707 -7.2590 -7.2590 -7.2508 -7.2508 -7.2495 -7.2495 4.1178 4.1178 5.1966 5.1966 8.3574 8.3574 8.8383 8.8383 9.7265 9.7265 9.8895 9.8895 10.3308 10.3308 10.4998 10.4998 10.8484 10.8484 11.0184 11.0184 11.1129 11.1129 11.3848 11.3848 11.5059 11.5059 11.5638 11.5638 11.5925 11.5925 11.8227 11.8227 11.8795 11.8795 12.0056 12.0056 12.1086 12.1086 12.2156 12.2156 12.6691 12.6691 12.9329 12.9329 12.9977 12.9977 13.0497 13.0497 13.0963 13.0963 13.2571 13.2571 13.2794 13.2794 13.3548 13.3548 13.3675 13.3675 13.4207 13.4207 13.4944 13.4944 13.8018 13.8018 13.8805 13.8805 14.0785 14.0785 14.2645 14.2645 14.2974 14.2974 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 0.9994 0.9994 0.9971 0.9971 0.5780 0.5780 0.3511 0.3511 0.0107 0.0107 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 0.4619-0.0000 ( 4254 PWs) bands (ev): -8.3010 -8.3010 -8.2947 -8.2947 -8.2894 -8.2894 -8.2878 -8.2878 -7.2813 -7.2813 -7.2730 -7.2730 -7.2687 -7.2687 -7.2656 -7.2656 -7.2574 -7.2574 -7.2443 -7.2443 3.6588 3.6588 5.0092 5.0092 8.0593 8.0593 8.3197 8.3197 9.8448 9.8448 10.1036 10.1036 10.4694 10.4694 10.5680 10.5680 10.6509 10.6509 11.1106 11.1106 11.1313 11.1313 11.4102 11.4102 11.4433 11.4433 11.4816 11.4816 11.5276 11.5276 12.0568 12.0568 12.1617 12.1617 12.2226 12.2226 12.2950 12.2950 12.3510 12.3510 12.6776 12.6776 12.7382 12.7382 12.8601 12.8601 13.0337 13.0337 13.0701 13.0701 13.1463 13.1463 13.1863 13.1863 13.2003 13.2003 13.3732 13.3732 13.4187 13.4187 13.4539 13.4539 13.9358 13.9358 14.0579 14.0579 14.5794 14.5794 14.9734 14.9734 15.9842 15.9842 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 0.2626 0.2626 0.0124 0.0124 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2502 ( 4264 PWs) bands (ev): -8.3007 -8.3007 -8.2931 -8.2931 -8.2910 -8.2910 -8.2862 -8.2862 -7.2807 -7.2807 -7.2716 -7.2716 -7.2696 -7.2696 -7.2620 -7.2620 -7.2572 -7.2572 -7.2462 -7.2462 3.9359 3.9359 5.1884 5.1884 7.9834 7.9834 8.6000 8.6000 9.2319 9.2319 9.8373 9.8373 10.5373 10.5373 10.5998 10.5998 10.6400 10.6400 10.7695 10.7695 11.2881 11.2881 11.3698 11.3698 11.4404 11.4404 11.6069 11.6069 11.6125 11.6125 11.9466 11.9466 12.0651 12.0651 12.1628 12.1628 12.3154 12.3154 12.4356 12.4356 12.5770 12.5770 12.6807 12.6807 12.8537 12.8537 12.9290 12.9290 12.9891 12.9891 13.0747 13.0747 13.3176 13.3176 13.3577 13.3577 13.3828 13.3828 13.4073 13.4073 13.4610 13.4610 13.7772 13.7772 14.0632 14.0632 14.1658 14.1658 14.6462 14.6462 14.9663 14.9663 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 0.9550 0.9550 0.5256 0.5256 0.1494 0.1494 0.0281 0.0281 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.5004 ( 4258 PWs) bands (ev): -8.2987 -8.2987 -8.2955 -8.2955 -8.2881 -8.2881 -8.2858 -8.2858 -7.2787 -7.2787 -7.2744 -7.2744 -7.2656 -7.2656 -7.2597 -7.2597 -7.2544 -7.2544 -7.2495 -7.2495 4.6742 4.6742 5.3399 5.3399 7.6192 7.6192 8.2049 8.2049 9.3657 9.3657 9.8323 9.8323 10.2611 10.2611 10.3122 10.3122 10.6264 10.6264 10.7533 10.7533 11.3492 11.3492 11.4244 11.4244 11.4557 11.4557 11.6014 11.6014 11.6836 11.6836 11.8097 11.8097 11.9376 11.9376 12.0543 12.0543 12.1645 12.1645 12.1954 12.1954 12.6497 12.6497 12.8519 12.8519 12.9464 12.9464 12.9811 12.9811 13.0315 13.0315 13.1010 13.1010 13.1554 13.1554 13.2656 13.2656 13.4019 13.4019 13.4346 13.4346 13.6167 13.6167 13.6649 13.6649 13.6973 13.6973 14.1024 14.1024 14.2662 14.2662 14.7025 14.7025 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 0.9990 0.9990 0.0413 0.0413 0.0039 0.0039 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 0.3464-0.0000 ( 4247 PWs) bands (ev): -8.3008 -8.3008 -8.2969 -8.2969 -8.2892 -8.2892 -8.2874 -8.2874 -7.2817 -7.2817 -7.2737 -7.2737 -7.2686 -7.2686 -7.2669 -7.2669 -7.2574 -7.2574 -7.2445 -7.2445 3.4568 3.4568 5.3167 5.3167 7.6228 7.6228 8.8834 8.8834 9.9851 9.9851 10.0804 10.0804 10.3219 10.3219 10.6043 10.6043 10.6903 10.6903 11.0509 11.0509 11.1379 11.1379 11.3900 11.3900 11.4050 11.4050 11.4628 11.4628 11.4638 11.4638 12.0722 12.0722 12.1084 12.1084 12.2134 12.2134 12.2525 12.2525 12.3406 12.3406 12.5829 12.5829 12.7655 12.7655 12.8609 12.8609 13.0863 13.0863 13.1536 13.1536 13.2022 13.2022 13.2530 13.2530 13.2989 13.2989 13.3181 13.3181 13.4072 13.4072 13.7182 13.7182 13.7980 13.7980 14.0642 14.0642 14.6444 14.6444 14.8782 14.8782 15.1836 15.1836 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 0.9996 0.9996 0.9882 0.9882 0.9534 0.9534 0.0285 0.0285 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 0.3464 0.2502 ( 4259 PWs) bands (ev): -8.3007 -8.3007 -8.2944 -8.2944 -8.2912 -8.2912 -8.2861 -8.2861 -7.2802 -7.2802 -7.2751 -7.2751 -7.2697 -7.2697 -7.2622 -7.2622 -7.2551 -7.2551 -7.2474 -7.2474 3.7432 3.7432 5.4306 5.4306 7.9213 7.9213 8.4885 8.4885 9.5642 9.5642 10.0294 10.0294 10.4039 10.4039 10.6241 10.6241 10.6701 10.6701 10.6895 10.6895 11.1582 11.1582 11.4218 11.4218 11.4374 11.4374 11.5942 11.5942 11.6063 11.6063 11.9737 11.9737 12.0938 12.0938 12.1321 12.1321 12.2638 12.2638 12.3696 12.3696 12.5227 12.5227 12.7199 12.7199 12.8422 12.8422 13.0532 13.0532 13.0788 13.0788 13.1077 13.1077 13.3021 13.3021 13.3636 13.3636 13.3909 13.3909 13.4226 13.4226 13.6718 13.6718 13.7813 13.7813 13.9080 13.9080 14.0819 14.0819 14.9036 14.9036 15.2132 15.2133 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 0.9851 0.9851 0.4180 0.4180 0.0882 0.0882 0.0093 0.0093 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 0.3464 0.5004 ( 4267 PWs) bands (ev): -8.2993 -8.2993 -8.2943 -8.2943 -8.2902 -8.2902 -8.2857 -8.2857 -7.2799 -7.2799 -7.2743 -7.2743 -7.2678 -7.2678 -7.2598 -7.2598 -7.2531 -7.2531 -7.2495 -7.2495 4.5205 4.5205 5.3462 5.3462 7.9043 7.9043 8.3489 8.3489 8.9970 8.9970 9.9117 9.9117 10.2308 10.2308 10.4380 10.4380 10.8037 10.8037 10.9051 10.9051 11.2415 11.2415 11.4271 11.4271 11.4564 11.4564 11.6000 11.6000 11.6717 11.6717 11.7376 11.7376 11.9432 11.9432 12.0653 12.0653 12.1641 12.1641 12.1938 12.1938 12.5351 12.5351 12.8834 12.8834 12.9198 12.9198 13.0918 13.0918 13.1333 13.1333 13.1758 13.1758 13.2009 13.2009 13.2921 13.2921 13.3764 13.3764 13.4343 13.4343 13.5527 13.5527 13.6578 13.6578 13.8567 13.8567 14.0139 14.0139 14.1963 14.1963 14.3045 14.3045 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 0.9928 0.9928 0.2193 0.2193 0.0040 0.0040 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 0.5774-0.0000 ( 4230 PWs) bands (ev): -8.2992 -8.2992 -8.2933 -8.2933 -8.2913 -8.2913 -8.2869 -8.2869 -7.2802 -7.2802 -7.2730 -7.2730 -7.2701 -7.2701 -7.2620 -7.2620 -7.2545 -7.2545 -7.2466 -7.2466 4.0909 4.0909 4.6531 4.6531 7.1257 7.1257 9.1283 9.1283 9.8154 9.8154 10.2331 10.2331 10.2932 10.2932 10.3824 10.3824 10.7125 10.7125 10.9833 10.9833 11.2466 11.2466 11.3869 11.3869 11.4427 11.4427 11.7171 11.7171 11.7401 11.7401 12.0856 12.0856 12.1565 12.1565 12.1801 12.1801 12.2418 12.2418 12.3721 12.3721 12.4407 12.4407 12.7435 12.7435 12.8049 12.8049 13.0548 13.0548 13.1057 13.1057 13.1821 13.1821 13.2151 13.2151 13.2615 13.2615 13.3069 13.3069 13.3686 13.3686 13.3817 13.3817 13.7466 13.7466 14.0406 14.0406 14.9906 14.9906 15.8057 15.8057 15.8696 15.8696 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 0.9992 0.9992 0.9789 0.9789 0.3326 0.3326 0.1594 0.1594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2502 ( 4260 PWs) bands (ev): -8.2994 -8.2994 -8.2924 -8.2924 -8.2910 -8.2910 -8.2858 -8.2858 -7.2795 -7.2795 -7.2708 -7.2708 -7.2668 -7.2668 -7.2627 -7.2627 -7.2565 -7.2565 -7.2471 -7.2471 4.3447 4.3447 4.8730 4.8730 7.4330 7.4330 8.7470 8.7470 9.1813 9.1813 10.1719 10.1719 10.2322 10.2322 10.5733 10.5733 10.6776 10.6776 10.7817 10.7817 11.2750 11.2750 11.3921 11.3921 11.5637 11.5637 11.6987 11.6987 11.7353 11.7353 11.9277 11.9277 12.0554 12.0554 12.0953 12.0953 12.3190 12.3190 12.4074 12.4074 12.4977 12.4977 12.6604 12.6604 12.6953 12.6953 12.9865 12.9865 13.0299 13.0299 13.1416 13.1416 13.2979 13.2979 13.3376 13.3376 13.3638 13.3638 13.3859 13.3859 13.4959 13.4959 13.7575 13.7575 13.8487 13.8487 14.5288 14.5288 14.8132 14.8132 15.2415 15.2415 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 0.9890 0.9890 0.8297 0.8297 0.4141 0.4141 0.1224 0.1224 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 0.5774 0.5004 ( 4273 PWs) bands (ev): -8.2992 -8.2992 -8.2932 -8.2932 -8.2892 -8.2892 -8.2840 -8.2840 -7.2784 -7.2784 -7.2686 -7.2686 -7.2633 -7.2633 -7.2613 -7.2613 -7.2577 -7.2577 -7.2493 -7.2493 4.9771 4.9771 5.2790 5.2790 7.7001 7.7001 8.0457 8.0457 8.5235 8.5235 9.6227 9.6227 10.4717 10.4717 10.5431 10.5431 10.6346 10.6346 10.8399 10.8399 11.3706 11.3706 11.3851 11.3851 11.4540 11.4540 11.4898 11.4898 11.7179 11.7179 11.8214 11.8214 12.0166 12.0166 12.0800 12.0800 12.1930 12.1930 12.3047 12.3047 12.4768 12.4768 12.7879 12.7879 12.9191 12.9191 12.9501 12.9501 13.0711 13.0711 13.1345 13.1345 13.1620 13.1620 13.2764 13.2764 13.4008 13.4008 13.4385 13.4385 13.5326 13.5326 13.6870 13.6870 13.7384 13.7384 13.9865 13.9865 14.1574 14.1574 14.2478 14.2478 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 0.9977 0.9977 0.0445 0.0445 0.0029 0.0029 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 0.2309-0.2502 ( 4268 PWs) bands (ev): -8.3024 -8.3024 -8.2980 -8.2980 -8.2910 -8.2910 -8.2871 -8.2871 -7.2812 -7.2812 -7.2791 -7.2791 -7.2761 -7.2761 -7.2595 -7.2595 -7.2568 -7.2568 -7.2470 -7.2470 3.2770 3.2770 5.7803 5.7803 8.5354 8.5354 9.0708 9.0708 9.3961 9.3961 9.9227 9.9227 10.4962 10.4962 10.6051 10.6051 10.6512 10.6512 10.7708 10.7708 10.9829 10.9829 11.2126 11.2126 11.4103 11.4103 11.5047 11.5047 11.5972 11.5972 12.0801 12.0801 12.1133 12.1133 12.2108 12.2108 12.2592 12.2592 12.3053 12.3053 12.3908 12.3908 12.9502 12.9502 12.9870 12.9870 13.0196 13.0196 13.0875 13.0875 13.1977 13.1977 13.3455 13.3455 13.3647 13.3647 13.3850 13.3850 13.4398 13.4398 13.7980 13.7980 13.8418 13.8418 13.8844 13.8844 14.0287 14.0287 14.4490 14.4490 15.1251 15.1251 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 0.7311 0.7311 0.3989 0.3989 0.1299 0.1299 0.0026 0.0026 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 0.2309-0.5004 ( 4279 PWs) bands (ev): -8.2996 -8.2996 -8.2953 -8.2953 -8.2926 -8.2926 -8.2885 -8.2885 -7.2826 -7.2826 -7.2814 -7.2814 -7.2707 -7.2707 -7.2590 -7.2590 -7.2508 -7.2508 -7.2495 -7.2495 4.1178 4.1178 5.1966 5.1966 8.3574 8.3574 8.8383 8.8383 9.7265 9.7265 9.8895 9.8895 10.3308 10.3308 10.4998 10.4998 10.8484 10.8484 11.0184 11.0184 11.1129 11.1129 11.3848 11.3848 11.5059 11.5059 11.5638 11.5638 11.5925 11.5925 11.8226 11.8226 11.8795 11.8795 12.0056 12.0056 12.1086 12.1086 12.2156 12.2156 12.6691 12.6691 12.9329 12.9329 12.9977 12.9977 13.0497 13.0497 13.0963 13.0963 13.2571 13.2571 13.2794 13.2794 13.3548 13.3548 13.3675 13.3675 13.4207 13.4207 13.4944 13.4944 13.8018 13.8018 13.8805 13.8805 14.0785 14.0785 14.2645 14.2645 14.2974 14.2974 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 0.9994 0.9994 0.9971 0.9971 0.5781 0.5781 0.3511 0.3511 0.0107 0.0107 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 0.4619-0.2502 ( 4264 PWs) bands (ev): -8.3007 -8.3007 -8.2931 -8.2931 -8.2910 -8.2910 -8.2862 -8.2862 -7.2807 -7.2807 -7.2716 -7.2716 -7.2696 -7.2696 -7.2620 -7.2620 -7.2572 -7.2572 -7.2462 -7.2462 3.9359 3.9359 5.1884 5.1884 7.9834 7.9834 8.6000 8.6000 9.2319 9.2319 9.8373 9.8373 10.5373 10.5373 10.5998 10.5998 10.6400 10.6400 10.7695 10.7695 11.2881 11.2881 11.3698 11.3698 11.4404 11.4404 11.6069 11.6069 11.6126 11.6126 11.9466 11.9466 12.0651 12.0651 12.1628 12.1628 12.3154 12.3154 12.4356 12.4356 12.5770 12.5770 12.6807 12.6807 12.8538 12.8538 12.9290 12.9290 12.9891 12.9891 13.0747 13.0747 13.3176 13.3176 13.3577 13.3577 13.3828 13.3828 13.4073 13.4073 13.4610 13.4610 13.7772 13.7772 14.0632 14.0632 14.1658 14.1658 14.6462 14.6462 14.9663 14.9663 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 0.9550 0.9550 0.5256 0.5256 0.1494 0.1494 0.0281 0.0281 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5004 ( 4258 PWs) bands (ev): -8.2987 -8.2987 -8.2955 -8.2955 -8.2881 -8.2881 -8.2858 -8.2858 -7.2787 -7.2787 -7.2744 -7.2744 -7.2656 -7.2656 -7.2597 -7.2597 -7.2544 -7.2544 -7.2495 -7.2495 4.6742 4.6742 5.3399 5.3399 7.6192 7.6192 8.2049 8.2049 9.3657 9.3657 9.8323 9.8323 10.2611 10.2611 10.3122 10.3122 10.6264 10.6264 10.7533 10.7533 11.3492 11.3492 11.4244 11.4244 11.4557 11.4557 11.6014 11.6014 11.6836 11.6836 11.8097 11.8097 11.9376 11.9376 12.0543 12.0543 12.1645 12.1645 12.1954 12.1954 12.6497 12.6497 12.8519 12.8519 12.9464 12.9464 12.9811 12.9811 13.0315 13.0315 13.1010 13.1010 13.1554 13.1554 13.2656 13.2656 13.4019 13.4019 13.4346 13.4346 13.6167 13.6167 13.6649 13.6649 13.6973 13.6973 14.1024 14.1024 14.2662 14.2662 14.7025 14.7025 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 0.9990 0.9990 0.0413 0.0413 0.0039 0.0039 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 13.3591 ev ! total energy = -692.97434011 Ry Harris-Foulkes estimate = -692.97434011 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.63969619 Ry hartree contribution = 114.12988745 Ry xc contribution = -280.80322689 Ry ewald contribution = -474.65935849 Ry smearing contrib. (-TS) = -0.00194598 Ry convergence has been achieved in 9 iterations Writing output data file Fe3Sn.save init_run : 2.30s CPU 2.42s WALL ( 1 calls) electrons : 58.28s CPU 59.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 2.11s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 50.21s CPU 50.88s WALL ( 10 calls) sum_band : 7.07s CPU 7.14s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.00s CPU 1.01s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 399 calls) cegterg : 48.31s CPU 48.89s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.71s WALL ( 190 calls) addusdens : 0.36s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 29.02s CPU 29.32s WALL ( 861 calls) s_psi : 4.33s CPU 4.28s WALL ( 861 calls) g_psi : 0.04s CPU 0.05s WALL ( 652 calls) cdiaghg : 12.69s CPU 12.80s WALL ( 823 calls) cegterg:over : 1.52s CPU 1.63s WALL ( 652 calls) cegterg:upda : 1.13s CPU 1.14s WALL ( 652 calls) cegterg:last : 0.49s CPU 0.51s WALL ( 204 calls) cdiaghg:chol : 0.76s CPU 0.77s WALL ( 823 calls) cdiaghg:inve : 0.56s CPU 0.57s WALL ( 823 calls) cdiaghg:para : 0.94s CPU 1.00s WALL ( 1646 calls) Called by h_psi: h_psi:vloc : 22.88s CPU 23.26s WALL ( 861 calls) h_psi:vnl : 6.06s CPU 5.99s WALL ( 861 calls) add_vuspsi : 3.30s CPU 3.36s WALL ( 861 calls) General routines calbec : 3.64s CPU 3.52s WALL ( 1051 calls) fft : 0.08s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 25.29s CPU 25.54s WALL ( 246108 calls) interpolate : 0.05s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 8.00s CPU 8.22s WALL ( 246492 calls) PWSCF : 1m 3.84s CPU 1m 5.83s WALL This run was terminated on: 18:14:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=