Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:18:49 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 28 8 3394 1212 176 Max 57 29 10 3403 1243 182 Sum 4077 2071 579 244655 88459 12987 bravais-lattice index = 14 lattice parameter (alat) = 9.4826 a.u. unit-cell volume = 1798.0228 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 9.482645 celldm(2)= 1.416501 celldm(3)= 1.488641 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 1.416501 0.000000 ) a(3) = ( 0.000000 0.000000 1.488641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.705965 -0.000000 ) b(3) = ( 0.000000 0.000000 0.671754 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7082503 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7082503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7082503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7082503 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2239179), wk = 0.0555556 k( 3) = ( 0.0000000 0.2353217 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2353217 0.2239179), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2239179), wk = 0.1111111 k( 7) = ( 0.2500000 0.2353217 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2353217 0.2239179), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2239179), wk = 0.0555556 k( 11) = ( -0.5000000 0.2353217 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2353217 0.2239179), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 244655 G-vectors FFT dimensions: ( 64, 90, 96) Smooth grid: 88459 G-vectors FFT dimensions: ( 45, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 332, 168) NL pseudopotentials 1.72 Mb ( 166, 680) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3403) G-vector shells 0.01 Mb ( 1730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.40 Mb ( 332, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 3.49 Mb ( 680, 2, 168) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 139.98105, renormalised to 140.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 24.0 secs total energy = -972.68044863 Ry Harris-Foulkes estimate = -973.82468526 Ry estimated scf accuracy < 1.46568302 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.3 total cpu time spent up to now is 45.5 secs total energy = -968.54469125 Ry Harris-Foulkes estimate = -982.21776990 Ry estimated scf accuracy < 131.08854999 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.0 total cpu time spent up to now is 66.2 secs total energy = -972.86814106 Ry Harris-Foulkes estimate = -974.27130290 Ry estimated scf accuracy < 6.74478074 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.3 total cpu time spent up to now is 81.1 secs total energy = -973.54779896 Ry Harris-Foulkes estimate = -973.83307779 Ry estimated scf accuracy < 2.03624447 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 1.0 total cpu time spent up to now is 91.0 secs total energy = -973.69827354 Ry Harris-Foulkes estimate = -973.70793887 Ry estimated scf accuracy < 0.03668293 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 5.0 total cpu time spent up to now is 112.5 secs total energy = -973.72750171 Ry Harris-Foulkes estimate = -973.73533782 Ry estimated scf accuracy < 0.04082548 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 122.4 secs total energy = -973.72641045 Ry Harris-Foulkes estimate = -973.72971545 Ry estimated scf accuracy < 0.02418829 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.8 total cpu time spent up to now is 136.2 secs total energy = -973.72778068 Ry Harris-Foulkes estimate = -973.72814848 Ry estimated scf accuracy < 0.00198080 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 5.2 total cpu time spent up to now is 157.5 secs total energy = -973.72904218 Ry Harris-Foulkes estimate = -973.72985465 Ry estimated scf accuracy < 0.00502535 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 167.4 secs total energy = -973.72872611 Ry Harris-Foulkes estimate = -973.72916246 Ry estimated scf accuracy < 0.00183116 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 5.2 total cpu time spent up to now is 184.0 secs total energy = -973.72916344 Ry Harris-Foulkes estimate = -973.72920322 Ry estimated scf accuracy < 0.00029223 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.6 total cpu time spent up to now is 194.4 secs total energy = -973.72912342 Ry Harris-Foulkes estimate = -973.72917540 Ry estimated scf accuracy < 0.00019170 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.2 total cpu time spent up to now is 206.4 secs total energy = -973.72914830 Ry Harris-Foulkes estimate = -973.72914950 Ry estimated scf accuracy < 0.00000756 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-09, avg # of iterations = 5.8 total cpu time spent up to now is 229.1 secs total energy = -973.72915504 Ry Harris-Foulkes estimate = -973.72915585 Ry estimated scf accuracy < 0.00000240 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.4 total cpu time spent up to now is 240.2 secs total energy = -973.72915531 Ry Harris-Foulkes estimate = -973.72915532 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 5.0 total cpu time spent up to now is 261.3 secs total energy = -973.72915526 Ry Harris-Foulkes estimate = -973.72915580 Ry estimated scf accuracy < 0.00000174 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 4.8 total cpu time spent up to now is 284.1 secs total energy = -973.72915546 Ry Harris-Foulkes estimate = -973.72915546 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.7 total cpu time spent up to now is 296.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11055 PWs) bands (ev): -36.4626 -36.4626 -36.4621 -36.4621 -36.4454 -36.4454 -36.4451 -36.4451 -15.5049 -15.5049 -15.5025 -15.5025 -15.4667 -15.4667 -15.4598 -15.4598 -15.0087 -15.0087 -15.0076 -15.0076 -15.0042 -15.0042 -14.9985 -14.9985 -14.9902 -14.9902 -14.9828 -14.9828 -14.9102 -14.9102 -14.9076 -14.9076 1.0026 1.0026 2.6029 2.6029 2.6506 2.6506 3.4442 3.4442 4.9581 4.9581 5.4407 5.4407 6.2993 6.2993 6.4280 6.4280 6.5826 6.5826 6.6619 6.6619 6.8921 6.8921 7.4324 7.4324 7.6287 7.6287 7.8180 7.8180 8.1751 8.1751 8.7664 8.7664 8.9621 8.9621 8.9708 8.9708 9.1149 9.1149 9.2117 9.2117 9.4410 9.4410 9.5243 9.5243 9.6821 9.6821 9.8323 9.8323 9.9106 9.9106 9.9366 9.9366 10.0580 10.0580 10.2959 10.2959 10.3866 10.3866 10.5256 10.5256 10.5345 10.5345 10.5592 10.5592 10.5729 10.5729 10.7686 10.7686 10.7990 10.7990 10.8819 10.8819 10.8905 10.8905 10.9968 10.9968 11.0625 11.0625 11.2256 11.2256 11.2917 11.2917 11.3774 11.3774 11.5481 11.5481 11.6273 11.6273 11.6317 11.6317 11.7202 11.7202 11.7859 11.7859 11.8085 11.8085 11.8303 11.8303 11.8806 11.8806 12.0193 12.0193 12.1483 12.1483 12.4207 12.4207 12.4596 12.4596 12.4999 12.4999 12.5255 12.5255 12.8655 12.8655 12.9508 12.9508 13.2799 13.2799 13.3389 13.3389 13.5310 13.5310 13.6279 13.6279 13.7344 13.7344 13.7417 13.7417 14.1030 14.1030 14.2184 14.2184 14.2215 14.2215 14.2530 14.2530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8516 0.8516 0.2472 0.2472 0.0167 0.0167 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 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 0.2239 ( 11066 PWs) bands (ev): -36.4624 -36.4624 -36.4622 -36.4622 -36.4453 -36.4453 -36.4452 -36.4452 -15.5044 -15.5044 -15.5030 -15.5030 -15.4651 -15.4651 -15.4615 -15.4615 -15.0086 -15.0086 -15.0075 -15.0075 -15.0033 -15.0033 -14.9996 -14.9996 -14.9885 -14.9885 -14.9847 -14.9847 -14.9096 -14.9096 -14.9082 -14.9082 1.2170 1.2170 2.1219 2.1219 2.7062 2.7062 3.5000 3.5000 5.2023 5.2023 5.3775 5.3775 6.4245 6.4245 6.4551 6.4551 6.4961 6.4961 6.5859 6.5859 6.8306 6.8306 7.5956 7.5956 7.6018 7.6018 7.6364 7.6364 8.5983 8.5983 8.8168 8.8168 8.9211 8.9211 8.9674 8.9674 9.2234 9.2234 9.3119 9.3119 9.4193 9.4193 9.4255 9.4255 9.5422 9.5422 9.6227 9.6227 9.8879 9.8879 9.8915 9.8915 10.0067 10.0067 10.3226 10.3226 10.3820 10.3820 10.4184 10.4184 10.5496 10.5496 10.5746 10.5746 10.6266 10.6266 10.6943 10.6943 10.6976 10.6976 10.9095 10.9095 10.9436 10.9436 11.0496 11.0496 11.1000 11.1000 11.2475 11.2475 11.2914 11.2914 11.3008 11.3008 11.4366 11.4366 11.4931 11.4931 11.5790 11.5790 11.7223 11.7223 11.7348 11.7348 11.8712 11.8712 11.9982 11.9982 12.0675 12.0675 12.1817 12.1817 12.3377 12.3377 12.4297 12.4297 12.4485 12.4485 12.5133 12.5133 12.5212 12.5212 12.8918 12.8918 12.9317 12.9317 12.9769 12.9769 13.4088 13.4088 13.4160 13.4160 13.4806 13.4806 13.5602 13.5602 13.8036 13.8036 14.0189 14.0189 14.0366 14.0366 14.2652 14.2652 14.3717 14.3717 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7475 0.7475 0.4264 0.4264 0.0063 0.0063 0.0035 0.0035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2353-0.0000 ( 11030 PWs) bands (ev): -36.4624 -36.4624 -36.4622 -36.4622 -36.4453 -36.4453 -36.4452 -36.4452 -15.5041 -15.5041 -15.5029 -15.5029 -15.4651 -15.4651 -15.4616 -15.4616 -15.0082 -15.0082 -15.0076 -15.0076 -15.0028 -15.0028 -15.0001 -15.0001 -14.9881 -14.9881 -14.9845 -14.9845 -14.9101 -14.9101 -14.9086 -14.9086 1.2943 1.2943 2.0535 2.0535 2.7922 2.7922 3.2333 3.2333 5.1191 5.1191 5.3675 5.3675 6.4844 6.4844 6.6009 6.6009 6.6392 6.6392 6.9639 6.9639 7.2602 7.2602 7.4918 7.4918 7.5379 7.5379 7.6671 7.6671 8.2062 8.2062 8.2872 8.2872 8.6595 8.6595 9.0710 9.0710 9.1292 9.1292 9.2355 9.2355 9.4560 9.4560 9.4938 9.4938 9.5788 9.5788 9.7303 9.7303 9.8190 9.8190 9.8781 9.8781 10.0823 10.0823 10.2366 10.2366 10.2914 10.2914 10.3043 10.3043 10.5451 10.5451 10.6308 10.6308 10.6372 10.6372 10.6582 10.6582 10.8500 10.8500 10.9051 10.9051 11.1016 11.1016 11.1559 11.1559 11.1872 11.1872 11.3823 11.3823 11.3931 11.3931 11.4226 11.4226 11.5071 11.5071 11.5626 11.5626 11.5692 11.5692 11.6058 11.6058 11.6728 11.6728 11.7402 11.7402 11.9342 11.9342 12.0534 12.0534 12.0923 12.0923 12.2351 12.2351 12.4289 12.4289 12.4579 12.4579 12.5135 12.5135 12.5409 12.5409 12.9519 12.9519 13.0667 13.0667 13.0691 13.0691 13.1953 13.1953 13.3477 13.3477 13.4696 13.4696 13.6348 13.6348 13.8566 13.8566 13.9987 13.9987 14.1051 14.1051 14.1779 14.1779 14.3668 14.3668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7585 0.7585 0.2704 0.2704 0.0062 0.0062 0.0008 0.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2353 0.2239 ( 11062 PWs) bands (ev): -36.4624 -36.4624 -36.4622 -36.4622 -36.4453 -36.4453 -36.4452 -36.4452 -15.5038 -15.5038 -15.5031 -15.5031 -15.4644 -15.4644 -15.4625 -15.4625 -15.0079 -15.0079 -15.0073 -15.0073 -15.0024 -15.0024 -15.0005 -15.0005 -14.9877 -14.9877 -14.9857 -14.9857 -14.9097 -14.9097 -14.9089 -14.9089 1.4886 1.4886 2.1543 2.1543 2.4230 2.4230 3.0370 3.0370 5.3309 5.3309 5.4274 5.4274 6.4737 6.4737 6.5579 6.5579 6.6906 6.6906 6.9280 6.9280 7.3718 7.3718 7.4376 7.4376 7.7525 7.7525 7.7805 7.7805 8.2798 8.2798 8.3308 8.3308 8.6235 8.6235 8.9642 8.9642 9.2403 9.2403 9.3123 9.3123 9.4634 9.4634 9.5023 9.5023 9.5034 9.5034 9.6432 9.6432 9.7098 9.7098 9.8013 9.8013 9.9541 9.9541 10.1182 10.1182 10.2416 10.2416 10.3390 10.3390 10.5560 10.5560 10.6444 10.6444 10.6618 10.6618 10.7184 10.7184 10.7686 10.7686 10.9255 10.9255 11.0487 11.0487 11.1096 11.1096 11.1598 11.1598 11.2199 11.2199 11.3498 11.3498 11.4049 11.4049 11.5260 11.5260 11.5532 11.5532 11.6353 11.6353 11.6965 11.6965 11.7522 11.7522 11.8064 11.8064 11.8963 11.8963 11.9995 11.9995 12.0337 12.0337 12.2228 12.2228 12.4221 12.4221 12.4429 12.4429 12.5092 12.5092 12.5245 12.5245 12.9288 12.9288 13.0109 13.0109 13.0320 13.0320 13.2103 13.2103 13.3453 13.3453 13.3685 13.3685 13.4689 13.4689 13.6149 13.6149 14.0353 14.0353 14.1966 14.1966 14.2493 14.2493 14.5026 14.5026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8375 0.8375 0.5275 0.5275 0.0085 0.0085 0.0028 0.0028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11052 PWs) bands (ev): -36.4600 -36.4600 -36.4596 -36.4596 -36.4478 -36.4478 -36.4476 -36.4476 -15.4999 -15.4999 -15.4982 -15.4982 -15.4734 -15.4734 -15.4674 -15.4674 -15.0238 -15.0238 -15.0132 -15.0132 -15.0093 -15.0093 -15.0062 -15.0062 -14.9691 -14.9691 -14.9577 -14.9577 -14.9182 -14.9182 -14.9132 -14.9132 1.3740 1.3740 2.8995 2.8995 2.9506 2.9506 3.6949 3.6949 4.0710 4.0710 4.9161 4.9161 5.0855 5.0855 5.2741 5.2741 6.5758 6.5758 6.8316 6.8316 7.3777 7.3777 7.9814 7.9814 8.3555 8.3555 8.5546 8.5546 8.6963 8.6963 8.8154 8.8154 8.9843 8.9843 9.0215 9.0215 9.0502 9.0502 9.1215 9.1215 9.3464 9.3464 9.5596 9.5596 9.5819 9.5819 9.8732 9.8732 9.9203 9.9203 9.9632 9.9632 10.2316 10.2316 10.2817 10.2817 10.3026 10.3026 10.3981 10.3981 10.5629 10.5629 10.6997 10.6997 10.7222 10.7222 10.7459 10.7459 10.7904 10.7904 10.8160 10.8160 10.9652 10.9652 11.0139 11.0139 11.1479 11.1479 11.2015 11.2015 11.2324 11.2324 11.4269 11.4269 11.4926 11.4926 11.5032 11.5032 11.5086 11.5086 11.6491 11.6491 11.6673 11.6673 11.6766 11.6766 11.7806 11.7806 11.8366 11.8366 12.0103 12.0103 12.0431 12.0431 12.2999 12.2999 12.3609 12.3609 12.4332 12.4332 12.5247 12.5247 12.9071 12.9071 13.0695 13.0695 13.1811 13.1811 13.4097 13.4097 13.5966 13.5966 13.6464 13.6464 13.6964 13.6964 13.9695 13.9695 13.9932 13.9932 14.0444 14.0444 14.5463 14.5463 14.6641 14.7134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6959 0.6959 0.0027 0.0027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2239 ( 11065 PWs) bands (ev): -36.4599 -36.4599 -36.4597 -36.4597 -36.4477 -36.4477 -36.4476 -36.4476 -15.4999 -15.4999 -15.4983 -15.4983 -15.4723 -15.4723 -15.4686 -15.4686 -15.0235 -15.0235 -15.0137 -15.0137 -15.0091 -15.0091 -15.0062 -15.0062 -14.9692 -14.9692 -14.9578 -14.9578 -14.9181 -14.9181 -14.9132 -14.9132 1.5781 1.5781 2.4481 2.4481 3.0113 3.0113 3.7349 3.7349 4.2582 4.2582 4.7649 4.7649 5.0608 5.0608 5.3086 5.3086 6.6034 6.6034 6.7385 6.7385 7.4749 7.4749 8.3162 8.3162 8.4048 8.4048 8.4474 8.4474 8.6466 8.6466 8.7773 8.7773 8.8888 8.8888 9.0582 9.0582 9.2492 9.2492 9.2709 9.2709 9.3937 9.3937 9.4404 9.4404 9.4600 9.4600 9.8984 9.8984 9.9076 9.9076 9.9517 9.9517 10.1782 10.1782 10.2013 10.2013 10.2062 10.2062 10.4555 10.4555 10.5669 10.5669 10.5827 10.5827 10.6606 10.6606 10.7927 10.7927 10.8256 10.8256 10.9646 10.9646 11.0125 11.0125 11.0837 11.0837 11.1275 11.1275 11.2389 11.2389 11.2544 11.2544 11.3866 11.3866 11.4014 11.4014 11.4633 11.4633 11.4889 11.4889 11.5761 11.5761 11.6336 11.6336 11.6965 11.6965 11.8613 11.8613 11.9554 11.9554 12.0553 12.0553 12.2110 12.2110 12.3293 12.3293 12.3379 12.3379 12.4650 12.4650 12.5177 12.5177 12.8768 12.8768 12.9372 12.9372 13.0721 13.0721 13.2847 13.2847 13.4753 13.4753 13.5322 13.5322 13.7103 13.7103 13.9752 13.9752 14.0669 14.0669 14.1055 14.1055 14.2992 14.2992 14.4137 14.4137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.1813 0.1813 0.0046 0.0046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2353-0.0000 ( 11054 PWs) bands (ev): -36.4598 -36.4598 -36.4596 -36.4596 -36.4477 -36.4477 -36.4477 -36.4477 -15.4998 -15.4998 -15.4982 -15.4982 -15.4724 -15.4724 -15.4687 -15.4687 -15.0237 -15.0237 -15.0131 -15.0131 -15.0105 -15.0105 -15.0055 -15.0055 -14.9687 -14.9687 -14.9575 -14.9575 -14.9183 -14.9183 -14.9133 -14.9133 1.6562 1.6562 2.3863 2.3863 3.0807 3.0807 3.4969 3.4969 4.2662 4.2662 4.7132 4.7132 5.1489 5.1489 5.2152 5.2152 6.7792 6.7792 7.3410 7.3410 7.4455 7.4455 7.8371 7.8371 8.2477 8.2477 8.7028 8.7028 8.7798 8.7798 8.8231 8.8231 8.8545 8.8545 8.9793 8.9793 8.9917 8.9917 9.3211 9.3211 9.3948 9.3948 9.4234 9.4234 9.5332 9.5332 9.8187 9.8187 9.9274 9.9274 9.9770 9.9770 10.0524 10.0524 10.0724 10.0724 10.1834 10.1834 10.4053 10.4053 10.4967 10.4967 10.6093 10.6093 10.7520 10.7520 10.7676 10.7676 10.8549 10.8549 10.8732 10.8732 11.0795 11.0795 11.1325 11.1325 11.2037 11.2037 11.2993 11.2993 11.3332 11.3332 11.3742 11.3742 11.4108 11.4108 11.4969 11.4969 11.5672 11.5672 11.6085 11.6085 11.6427 11.6427 11.7737 11.7737 11.8354 11.8354 11.8513 11.8513 12.0580 12.0580 12.1362 12.1362 12.3267 12.3267 12.3680 12.3680 12.4523 12.4523 12.7084 12.7084 12.8566 12.8566 13.1408 13.1408 13.1707 13.1707 13.2216 13.2216 13.4719 13.4719 13.5149 13.5149 13.6739 13.6739 13.6891 13.6891 13.8513 13.8513 14.0498 14.0498 14.2082 14.2082 14.4200 14.4200 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9964 0.9964 0.3598 0.3598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2353 0.2239 ( 11053 PWs) bands (ev): -36.4598 -36.4598 -36.4597 -36.4597 -36.4477 -36.4477 -36.4477 -36.4477 -15.4998 -15.4998 -15.4982 -15.4982 -15.4721 -15.4721 -15.4691 -15.4691 -15.0234 -15.0234 -15.0135 -15.0135 -15.0100 -15.0100 -15.0060 -15.0060 -14.9687 -14.9687 -14.9575 -14.9575 -14.9182 -14.9182 -14.9133 -14.9133 1.8405 1.8405 2.4761 2.4761 2.7462 2.7462 3.3202 3.3202 4.4395 4.4395 4.8201 4.8201 4.9473 4.9473 5.1361 5.1361 6.9870 6.9870 7.3820 7.3820 7.4989 7.4989 8.1468 8.1468 8.2641 8.2641 8.4989 8.4989 8.6969 8.6969 8.9070 8.9070 8.9322 8.9322 9.1250 9.1250 9.1763 9.1763 9.2700 9.2700 9.3093 9.3093 9.4237 9.4237 9.4708 9.4708 9.7265 9.7265 9.7992 9.7992 9.8206 9.8206 10.0269 10.0269 10.0924 10.0924 10.1631 10.1631 10.4390 10.4390 10.5096 10.5096 10.6045 10.6045 10.7316 10.7316 10.8308 10.8308 10.8946 10.8946 10.9462 10.9462 11.0135 11.0135 11.0638 11.0638 11.1728 11.1728 11.2663 11.2663 11.3430 11.3430 11.3995 11.3995 11.4513 11.4513 11.5399 11.5399 11.5961 11.5961 11.6376 11.6376 11.6935 11.6935 11.7465 11.7465 11.8369 11.8369 11.9041 11.9041 11.9988 11.9988 12.0853 12.0853 12.3455 12.3455 12.3640 12.3640 12.4551 12.4551 12.5552 12.5552 12.9413 12.9413 13.0161 13.0161 13.0915 13.0915 13.2345 13.2345 13.3398 13.3398 13.4121 13.4121 13.5483 13.5483 13.7372 13.7372 13.9093 13.9093 14.0374 14.0374 14.1364 14.1364 14.2044 14.2044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9973 0.9973 0.3139 0.3139 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11026 PWs) bands (ev): -36.4537 -36.4537 -36.4537 -36.4537 -36.4536 -36.4536 -36.4536 -36.4536 -15.4878 -15.4878 -15.4878 -15.4878 -15.4843 -15.4843 -15.4843 -15.4843 -15.0242 -15.0242 -15.0242 -15.0242 -15.0118 -15.0118 -15.0118 -15.0118 -14.9393 -14.9393 -14.9393 -14.9393 -14.9303 -14.9303 -14.9303 -14.9303 2.4441 2.4441 2.4441 2.4441 3.7643 3.7643 3.7643 3.7643 3.8035 3.8035 3.8035 3.8035 4.4173 4.4173 4.4173 4.4173 7.1919 7.1919 7.1919 7.1919 7.6760 7.6760 7.6760 7.6760 8.1986 8.1986 8.1986 8.1986 8.7008 8.7008 8.7008 8.7008 8.7780 8.7780 8.7780 8.7780 9.5123 9.5123 9.5123 9.5123 9.6801 9.6801 9.6801 9.6801 9.9091 9.9091 9.9091 9.9091 10.1222 10.1222 10.1222 10.1222 10.4060 10.4060 10.4060 10.4060 10.4834 10.4834 10.4834 10.4834 10.5315 10.5315 10.5315 10.5315 10.5973 10.5973 10.5973 10.5973 10.9572 10.9572 10.9572 10.9572 11.1519 11.1519 11.1519 11.1519 11.2153 11.2153 11.2153 11.2153 11.2980 11.2980 11.2980 11.2980 11.3772 11.3772 11.3772 11.3772 11.4805 11.4805 11.4805 11.4805 11.5150 11.5150 11.5150 11.5150 11.7019 11.7019 11.7019 11.7019 11.8511 11.8511 11.8511 11.8511 12.1529 12.1529 12.1529 12.1529 12.5425 12.5425 12.5425 12.5425 12.9149 12.9149 12.9149 12.9149 13.4300 13.4300 13.4300 13.4300 13.8077 13.8077 13.8077 13.8077 14.0141 14.0141 14.0141 14.0141 14.0707 14.0707 14.0707 14.0707 14.5032 14.5032 14.5032 14.5032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0007 0.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2239 ( 11062 PWs) bands (ev): -36.4537 -36.4537 -36.4537 -36.4537 -36.4536 -36.4536 -36.4536 -36.4536 -15.4877 -15.4877 -15.4874 -15.4874 -15.4847 -15.4847 -15.4845 -15.4845 -15.0246 -15.0246 -15.0240 -15.0240 -15.0121 -15.0121 -15.0115 -15.0115 -14.9396 -14.9396 -14.9395 -14.9395 -14.9301 -14.9301 -14.9300 -14.9300 2.6232 2.6232 2.6237 2.6237 3.3749 3.3749 3.3758 3.3758 3.9025 3.9025 3.9035 3.9035 4.4414 4.4414 4.4425 4.4425 7.2995 7.2995 7.3005 7.3005 7.5937 7.5937 7.5948 7.5948 8.1029 8.1029 8.1032 8.1032 8.8916 8.8916 8.9011 8.9011 9.1202 9.1202 9.1288 9.1288 9.2686 9.2686 9.2695 9.2695 9.5541 9.5541 9.5589 9.5589 9.8878 9.8878 9.8916 9.8916 10.1353 10.1353 10.1430 10.1430 10.3413 10.3413 10.3429 10.3429 10.5233 10.5233 10.5322 10.5322 10.5918 10.5918 10.5978 10.5978 10.7522 10.7522 10.7664 10.7664 10.9232 10.9232 10.9268 10.9268 11.1070 11.1070 11.1147 11.1147 11.2252 11.2252 11.2434 11.2434 11.2783 11.2783 11.3095 11.3095 11.3562 11.3562 11.3707 11.3707 11.4634 11.4634 11.4739 11.4739 11.5172 11.5172 11.5431 11.5431 11.7661 11.7661 11.8127 11.8127 11.9810 11.9810 12.0036 12.0036 12.1228 12.1228 12.1305 12.1305 12.4632 12.4632 12.4669 12.4669 12.9223 12.9223 12.9422 12.9422 13.3506 13.3506 13.3635 13.3635 13.5505 13.5505 13.5659 13.5659 13.8479 13.8479 13.8534 13.8534 14.1149 14.1149 14.1198 14.1198 14.3194 14.3194 14.3237 14.3237 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2011 0.2011 0.1612 0.1612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2353 0.0000 ( 11050 PWs) bands (ev): -36.4537 -36.4537 -36.4537 -36.4537 -36.4536 -36.4536 -36.4536 -36.4536 -15.4877 -15.4877 -15.4877 -15.4877 -15.4846 -15.4846 -15.4846 -15.4846 -15.0243 -15.0243 -15.0243 -15.0243 -15.0123 -15.0123 -15.0123 -15.0123 -14.9390 -14.9390 -14.9390 -14.9390 -14.9301 -14.9301 -14.9301 -14.9301 2.6980 2.6980 2.6980 2.6980 3.3387 3.3387 3.3387 3.3387 3.9179 3.9179 3.9179 3.9179 4.2582 4.2582 4.2582 4.2582 7.3854 7.3854 7.3854 7.3854 8.0114 8.0114 8.0114 8.0114 8.1924 8.1924 8.1924 8.1924 8.6803 8.6803 8.6803 8.6803 8.8620 8.8620 8.8620 8.8620 9.4137 9.4137 9.4137 9.4137 9.5707 9.5707 9.5707 9.5707 9.7742 9.7742 9.7742 9.7742 10.2500 10.2500 10.2500 10.2500 10.3391 10.3391 10.3391 10.3391 10.4269 10.4269 10.4269 10.4269 10.4897 10.4897 10.4897 10.4897 10.6960 10.6960 10.6960 10.6960 10.9307 10.9307 10.9307 10.9307 11.1626 11.1626 11.1626 11.1626 11.2044 11.2044 11.2044 11.2044 11.2493 11.2493 11.2493 11.2493 11.4122 11.4122 11.4122 11.4122 11.4835 11.4835 11.4835 11.4835 11.5903 11.5903 11.5903 11.5903 11.8108 11.8108 11.8108 11.8108 11.8335 11.8335 11.8335 11.8335 12.3060 12.3060 12.3060 12.3060 12.5327 12.5327 12.5327 12.5327 13.0419 13.0419 13.0419 13.0419 13.4306 13.4306 13.4306 13.4306 13.5795 13.5795 13.5795 13.5795 13.6026 13.6026 13.6026 13.6026 14.1044 14.1044 14.1044 14.1044 14.4337 14.4337 14.4337 14.4337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0015 0.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2353 0.2239 ( 11084 PWs) bands (ev): -36.4537 -36.4537 -36.4537 -36.4537 -36.4536 -36.4536 -36.4536 -36.4536 -15.4877 -15.4877 -15.4876 -15.4876 -15.4847 -15.4847 -15.4847 -15.4847 -15.0245 -15.0245 -15.0243 -15.0243 -15.0124 -15.0124 -15.0123 -15.0123 -14.9390 -14.9390 -14.9390 -14.9390 -14.9300 -14.9300 -14.9300 -14.9300 2.8585 2.8585 2.8589 2.8589 3.3943 3.3943 3.3944 3.3944 3.6848 3.6848 3.6848 3.6848 4.1283 4.1283 4.1289 4.1289 7.6116 7.6116 7.6119 7.6119 7.8531 7.8531 7.8540 7.8540 8.2579 8.2579 8.2612 8.2612 8.9245 8.9245 8.9343 8.9343 8.9817 8.9817 8.9890 8.9890 9.2584 9.2584 9.2585 9.2585 9.5713 9.5713 9.5727 9.5727 9.6838 9.6838 9.6868 9.6868 10.2387 10.2387 10.2484 10.2484 10.2813 10.2813 10.2875 10.2875 10.4196 10.4196 10.4239 10.4239 10.5070 10.5070 10.5094 10.5094 10.7773 10.7773 10.7849 10.7849 10.9214 10.9214 10.9341 10.9341 11.1201 11.1201 11.1229 11.1229 11.1626 11.1626 11.1663 11.1663 11.3109 11.3109 11.3141 11.3141 11.4102 11.4102 11.4298 11.4298 11.5139 11.5139 11.5150 11.5150 11.6326 11.6326 11.6432 11.6432 11.8330 11.8330 11.8336 11.8336 11.9104 11.9104 11.9242 11.9242 12.2275 12.2275 12.2330 12.2330 12.4963 12.4963 12.4981 12.4981 13.0115 13.0115 13.0174 13.0174 13.3710 13.3710 13.3758 13.3758 13.5019 13.5019 13.5052 13.5052 13.5907 13.5907 13.6009 13.6009 13.7815 13.7815 13.7845 13.7845 14.0800 14.0800 14.0833 14.0833 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0216 0.0216 0.0190 0.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4444 ev ! total energy = -973.72915546 Ry Harris-Foulkes estimate = -973.72915546 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.87120809 Ry hartree contribution = 165.88458958 Ry xc contribution = -366.97177686 Ry ewald contribution = -680.76937885 Ry smearing contrib. (-TS) = -0.00138124 Ry convergence has been achieved in 18 iterations Writing output data file ScxFeSix2.save init_run : 7.24s CPU 7.38s WALL ( 1 calls) electrons : 283.25s CPU 285.42s WALL ( 1 calls) Called by init_run: wfcinit : 6.05s CPU 6.11s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 242.24s CPU 244.11s WALL ( 18 calls) sum_band : 33.15s CPU 33.37s WALL ( 18 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 19 calls) v_h : 0.01s CPU 0.02s WALL ( 19 calls) v_xc : 0.20s CPU 0.20s WALL ( 19 calls) newd : 7.71s CPU 7.78s WALL ( 19 calls) mix_rho : 0.17s CPU 0.18s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 444 calls) cegterg : 234.48s CPU 236.33s WALL ( 216 calls) Called by sum_band: sum_band:bec : 5.46s CPU 5.45s WALL ( 216 calls) addusdens : 4.29s CPU 4.29s WALL ( 18 calls) Called by *egterg: h_psi : 129.71s CPU 131.34s WALL ( 1012 calls) s_psi : 25.08s CPU 25.03s WALL ( 1012 calls) g_psi : 0.16s CPU 0.15s WALL ( 784 calls) cdiaghg : 50.87s CPU 50.99s WALL ( 1000 calls) cegterg:over : 12.45s CPU 12.46s WALL ( 784 calls) cegterg:upda : 7.06s CPU 7.07s WALL ( 784 calls) cegterg:last : 4.33s CPU 4.37s WALL ( 285 calls) cdiaghg:chol : 2.36s CPU 2.36s WALL ( 1000 calls) cdiaghg:inve : 1.93s CPU 1.92s WALL ( 1000 calls) cdiaghg:para : 3.78s CPU 3.91s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 85.44s CPU 87.00s WALL ( 1012 calls) h_psi:vnl : 44.11s CPU 44.13s WALL ( 1012 calls) add_vuspsi : 19.71s CPU 19.68s WALL ( 1012 calls) General routines calbec : 32.29s CPU 32.28s WALL ( 1228 calls) fft : 2.19s CPU 2.19s WALL ( 573 calls) ffts : 0.06s CPU 0.08s WALL ( 148 calls) fftw : 94.85s CPU 96.74s WALL ( 521424 calls) interpolate : 0.22s CPU 0.23s WALL ( 148 calls) Parallel routines fft_scatter : 70.66s CPU 72.09s WALL ( 522145 calls) PWSCF : 4m58.26s CPU 5m 2.36s WALL This run was terminated on: 17:23:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=