Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:59:31 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 46 13 4824 2048 297 Max 83 47 14 4829 2071 303 Sum 2965 1683 469 173745 74245 10843 bravais-lattice index = 14 lattice parameter (alat) = 7.6269 a.u. unit-cell volume = 1275.8827 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 57.0000 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)= 7.626934 celldm(2)= 1.590188 celldm(3)= 1.808474 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 1.590188 0.000000 ) a(3) = ( 0.000000 0.000000 1.808474 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.628856 -0.000000 ) b(3) = ( 0.000000 0.000000 0.552952 ) PseudoPot. # 1 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. # 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) Ir 17.00 192.21700 Ir( 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 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7950942 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9042369 ) 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 ) ( -0.7950942 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9042369 ) 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 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7950942 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9042369 ) 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 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7950942 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9042369 ) 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1843175), wk = 0.0444444 k( 3) = ( 0.0000000 0.2096188 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2096188 0.1843175), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1843175), wk = 0.0888889 k( 7) = ( 0.2000000 0.2096188 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2096188 0.1843175), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1843175), wk = 0.0888889 k( 11) = ( 0.4000000 0.2096188 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2096188 0.1843175), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 173745 G-vectors FFT dimensions: ( 50, 80, 90) Smooth grid: 74245 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 532, 154) NL pseudopotentials 1.66 Mb ( 266, 408) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 4826) G-vector shells 0.02 Mb ( 2436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.00 Mb ( 532, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.98693, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 3.7 total cpu time spent up to now is 24.4 secs total energy = -1339.18777522 Ry Harris-Foulkes estimate = -1339.37248174 Ry estimated scf accuracy < 0.31105604 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 5.2 total cpu time spent up to now is 39.4 secs total energy = -1339.09119366 Ry Harris-Foulkes estimate = -1339.38092482 Ry estimated scf accuracy < 0.67868411 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 4.7 total cpu time spent up to now is 51.4 secs total energy = -1339.23305717 Ry Harris-Foulkes estimate = -1339.33737953 Ry estimated scf accuracy < 0.36682027 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.0 secs total energy = -1339.27391045 Ry Harris-Foulkes estimate = -1339.28034595 Ry estimated scf accuracy < 0.01525585 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 5.2 total cpu time spent up to now is 72.9 secs total energy = -1339.28127314 Ry Harris-Foulkes estimate = -1339.28157134 Ry estimated scf accuracy < 0.00119990 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-07, avg # of iterations = 1.8 total cpu time spent up to now is 79.9 secs total energy = -1339.28133366 Ry Harris-Foulkes estimate = -1339.28138606 Ry estimated scf accuracy < 0.00020490 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 4.2 total cpu time spent up to now is 90.0 secs total energy = -1339.28140075 Ry Harris-Foulkes estimate = -1339.28140256 Ry estimated scf accuracy < 0.00000768 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 3.8 total cpu time spent up to now is 98.5 secs total energy = -1339.28140160 Ry Harris-Foulkes estimate = -1339.28140190 Ry estimated scf accuracy < 0.00000108 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 5.0 total cpu time spent up to now is 109.0 secs total energy = -1339.28140199 Ry Harris-Foulkes estimate = -1339.28140202 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-11, avg # of iterations = 3.2 total cpu time spent up to now is 117.0 secs total energy = -1339.28140200 Ry Harris-Foulkes estimate = -1339.28140200 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 5.0 total cpu time spent up to now is 128.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9291 PWs) bands (ev): -76.2730 -76.2730 -76.2729 -76.2729 -76.2680 -76.2680 -76.2679 -76.2679 -43.1390 -43.1390 -43.1389 -43.1389 -43.1201 -43.1201 -43.1196 -43.1196 -33.4836 -33.4836 -33.4718 -33.4718 -33.4686 -33.4686 -33.4546 -33.4546 -29.6776 -29.6776 -29.6761 -29.6761 -29.6360 -29.6360 -29.6352 -29.6352 -29.6306 -29.6306 -29.6281 -29.6281 -29.5672 -29.5672 -29.5671 -29.5671 -12.5113 -12.5113 -12.4859 -12.4859 -12.4720 -12.4720 -12.4268 -12.4268 -12.0329 -12.0329 -12.0142 -12.0142 -12.0020 -12.0020 -11.9840 -11.9840 -11.9325 -11.9325 -11.9171 -11.9171 -11.9145 -11.9145 -11.9019 -11.9019 4.7873 4.7873 6.6167 6.6167 6.9020 6.9020 6.9921 6.9921 9.9606 9.9606 10.2147 10.2147 10.4040 10.4040 10.5394 10.5394 10.6830 10.6830 10.6912 10.6912 10.8901 10.8901 11.1410 11.1410 11.4022 11.4022 11.4489 11.4489 11.4616 11.4616 12.0839 12.0839 12.1688 12.1688 12.4120 12.4120 12.7405 12.7405 12.9003 12.9003 12.9858 12.9858 13.3491 13.3491 13.4038 13.4038 13.6061 13.6061 13.6277 13.6277 14.1722 14.1722 14.2219 14.2219 14.3351 14.3351 14.9937 14.9937 15.6037 15.6037 15.6081 15.6081 15.7707 15.7707 16.0173 16.0173 16.3742 16.3742 16.6925 16.6925 16.9312 16.9312 17.4602 17.4602 17.6988 17.6988 17.9044 17.9044 18.0710 18.0710 18.1145 18.1145 18.2224 18.2224 18.5111 18.5111 18.6667 18.6667 18.7981 18.7981 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 0.9999 0.9999 0.9999 0.9999 0.0553 0.0553 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 = 0.0000 0.0000 0.1843 ( 9285 PWs) bands (ev): -76.2730 -76.2730 -76.2730 -76.2730 -76.2679 -76.2679 -76.2679 -76.2679 -43.1390 -43.1390 -43.1389 -43.1389 -43.1200 -43.1200 -43.1197 -43.1197 -33.4822 -33.4822 -33.4777 -33.4777 -33.4622 -33.4622 -33.4566 -33.4566 -29.6773 -29.6773 -29.6765 -29.6765 -29.6359 -29.6359 -29.6355 -29.6355 -29.6299 -29.6299 -29.6287 -29.6287 -29.5672 -29.5672 -29.5671 -29.5671 -12.5079 -12.5079 -12.4979 -12.4979 -12.4549 -12.4549 -12.4350 -12.4350 -12.0286 -12.0286 -12.0195 -12.0195 -11.9959 -11.9959 -11.9870 -11.9870 -11.9294 -11.9294 -11.9217 -11.9217 -11.9119 -11.9119 -11.9057 -11.9057 5.0932 5.0932 5.8843 5.8843 7.0323 7.0323 7.1848 7.1848 10.0839 10.0839 10.2634 10.2634 10.3271 10.3271 10.4834 10.4834 10.6218 10.6218 10.7270 10.7270 10.9998 10.9998 11.1567 11.1567 11.2313 11.2313 11.4011 11.4011 11.8566 11.8566 12.1192 12.1192 12.2082 12.2082 12.3515 12.3515 12.5473 12.5473 12.7229 12.7229 13.0280 13.0280 13.2980 13.2980 13.4556 13.4556 13.6874 13.6874 13.8997 13.8997 14.1510 14.1510 14.3763 14.3763 14.5415 14.5415 14.8968 14.8968 15.2186 15.2186 15.4367 15.4367 15.6190 15.6190 16.3320 16.3320 16.5125 16.5125 16.5590 16.5590 17.0333 17.0333 17.0877 17.0877 17.5724 17.5724 17.7625 17.7625 17.9408 17.9408 18.2350 18.2350 18.3425 18.3425 18.5322 18.5322 18.6147 18.6147 18.7705 18.7705 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2096-0.0000 ( 9257 PWs) bands (ev): -76.2730 -76.2730 -76.2730 -76.2730 -76.2679 -76.2679 -76.2679 -76.2679 -43.1388 -43.1388 -43.1387 -43.1387 -43.1200 -43.1200 -43.1198 -43.1198 -33.4799 -33.4799 -33.4724 -33.4724 -33.4675 -33.4675 -33.4589 -33.4589 -29.6777 -29.6777 -29.6769 -29.6769 -29.6357 -29.6357 -29.6353 -29.6353 -29.6296 -29.6296 -29.6284 -29.6284 -29.5672 -29.5672 -29.5671 -29.5671 -12.4996 -12.4996 -12.4817 -12.4817 -12.4672 -12.4672 -12.4395 -12.4395 -12.0140 -12.0140 -12.0061 -12.0061 -11.9905 -11.9905 -11.9802 -11.9802 -11.9529 -11.9529 -11.9401 -11.9401 -11.9142 -11.9142 -11.9103 -11.9103 5.1634 5.1634 6.0515 6.0515 7.0417 7.0417 7.0734 7.0734 9.6039 9.6039 9.6516 9.6516 10.4241 10.4241 10.5655 10.5655 10.5777 10.5777 10.7517 10.7517 10.9272 10.9272 11.0942 11.0942 11.4298 11.4298 11.4858 11.4858 11.7615 11.7615 11.9871 11.9871 12.2872 12.2872 12.4417 12.4417 12.7753 12.7753 13.0014 13.0014 13.2265 13.2265 13.3554 13.3554 13.6112 13.6112 13.7259 13.7259 13.9510 13.9510 14.1200 14.1200 14.1972 14.1972 14.5972 14.5972 14.9277 14.9277 15.0927 15.0927 15.8238 15.8238 15.8627 15.8627 15.9691 15.9691 16.3475 16.3475 16.9080 16.9080 17.2226 17.2226 17.3451 17.3451 17.5521 17.5521 17.7139 17.7139 17.9642 17.9642 18.0121 18.0121 18.5941 18.5941 18.6236 18.6236 18.7138 18.7138 18.7970 18.7970 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 0.0012 0.0012 0.0001 0.0001 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 = 0.0000 0.2096 0.1843 ( 9271 PWs) bands (ev): -76.2730 -76.2730 -76.2730 -76.2730 -76.2679 -76.2679 -76.2679 -76.2679 -43.1389 -43.1389 -43.1388 -43.1388 -43.1200 -43.1200 -43.1198 -43.1198 -33.4790 -33.4790 -33.4759 -33.4759 -33.4638 -33.4638 -33.4601 -33.4601 -29.6775 -29.6775 -29.6771 -29.6771 -29.6356 -29.6356 -29.6353 -29.6353 -29.6294 -29.6294 -29.6288 -29.6288 -29.5672 -29.5672 -29.5671 -29.5671 -12.4967 -12.4967 -12.4891 -12.4891 -12.4573 -12.4573 -12.4447 -12.4447 -12.0110 -12.0110 -12.0069 -12.0069 -11.9875 -11.9875 -11.9824 -11.9824 -11.9512 -11.9512 -11.9448 -11.9448 -11.9136 -11.9136 -11.9118 -11.9118 5.4221 5.4221 5.9513 5.9513 6.7354 6.7354 6.9965 6.9965 9.7479 9.7479 9.9076 9.9076 10.1361 10.1361 10.3091 10.3091 10.7385 10.7385 10.7924 10.7924 11.0538 11.0538 11.1655 11.1655 11.2941 11.2941 11.3828 11.3828 12.0196 12.0196 12.1292 12.1292 12.3734 12.3734 12.5653 12.5653 12.7496 12.7496 12.9870 12.9870 13.1182 13.1182 13.2411 13.2411 13.5913 13.5913 13.7905 13.7905 13.9862 13.9862 14.2150 14.2150 14.2684 14.2684 14.6624 14.6624 15.0509 15.0509 15.1539 15.1539 15.2508 15.2508 15.3923 15.3923 16.4568 16.4568 16.7177 16.7177 16.8183 16.8183 16.9770 16.9770 17.0084 17.0084 17.2554 17.2554 17.8022 17.8022 18.1080 18.1080 18.2444 18.2444 18.2702 18.2702 18.7332 18.7332 18.7878 18.7878 18.8319 18.8319 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 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 = 0.2000-0.0000-0.0000 ( 9268 PWs) bands (ev): -76.2725 -76.2725 -76.2724 -76.2724 -76.2684 -76.2684 -76.2684 -76.2684 -43.1373 -43.1373 -43.1372 -43.1372 -43.1219 -43.1219 -43.1216 -43.1216 -33.4821 -33.4821 -33.4726 -33.4726 -33.4667 -33.4667 -33.4554 -33.4554 -29.6764 -29.6764 -29.6757 -29.6757 -29.6483 -29.6483 -29.6479 -29.6479 -29.6159 -29.6159 -29.6156 -29.6156 -29.5718 -29.5718 -29.5713 -29.5713 -12.5106 -12.5106 -12.4897 -12.4897 -12.4714 -12.4714 -12.4352 -12.4352 -12.0340 -12.0340 -12.0271 -12.0271 -11.9896 -11.9896 -11.9849 -11.9849 -11.9421 -11.9421 -11.9339 -11.9339 -11.9086 -11.9086 -11.9019 -11.9019 5.1673 5.1673 6.8272 6.8272 7.0132 7.0132 7.0879 7.0879 9.8314 9.8314 10.2657 10.2657 10.3599 10.3599 10.4960 10.4960 10.7865 10.7865 10.8450 10.8450 10.9802 10.9802 11.2045 11.2045 11.4028 11.4028 11.5605 11.5605 11.7288 11.7288 12.0502 12.0502 12.1432 12.1432 12.2938 12.2938 12.5039 12.5039 12.8253 12.8253 13.0376 13.0376 13.1788 13.1788 13.3602 13.3602 13.5952 13.5952 13.6241 13.6241 13.8681 13.8681 14.1402 14.1402 14.6137 14.6137 14.8715 14.8715 14.9848 14.9848 15.2634 15.2634 15.7117 15.7117 16.2432 16.2432 16.4374 16.4374 16.5049 16.5049 16.5437 16.5437 17.3991 17.3991 17.5977 17.5977 17.7015 17.7015 17.9675 17.9675 18.2068 18.2068 18.2881 18.2881 18.3685 18.3685 18.5858 18.5858 18.7986 18.7986 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 0.8176 0.8176 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 = 0.2000-0.0000 0.1843 ( 9279 PWs) bands (ev): -76.2725 -76.2725 -76.2725 -76.2725 -76.2684 -76.2684 -76.2684 -76.2684 -43.1373 -43.1373 -43.1372 -43.1372 -43.1219 -43.1219 -43.1216 -43.1216 -33.4808 -33.4808 -33.4768 -33.4768 -33.4620 -33.4620 -33.4572 -33.4572 -29.6765 -29.6765 -29.6757 -29.6757 -29.6488 -29.6488 -29.6475 -29.6475 -29.6162 -29.6162 -29.6153 -29.6153 -29.5717 -29.5717 -29.5714 -29.5714 -12.5076 -12.5076 -12.4988 -12.4988 -12.4586 -12.4586 -12.4421 -12.4421 -12.0317 -12.0317 -12.0265 -12.0265 -11.9920 -11.9920 -11.9863 -11.9863 -11.9389 -11.9389 -11.9343 -11.9343 -11.9082 -11.9082 -11.9042 -11.9042 5.4489 5.4489 6.1660 6.1660 7.1302 7.1302 7.2628 7.2628 9.9620 9.9620 10.3143 10.3143 10.4015 10.4015 10.4609 10.4609 10.6658 10.6658 10.7071 10.7071 11.0091 11.0091 11.1075 11.1075 11.4714 11.4714 11.7294 11.7294 11.8846 11.8846 11.9791 11.9791 12.1546 12.1546 12.2335 12.2335 12.4967 12.4967 12.6000 12.6000 12.9958 12.9958 13.2338 13.2338 13.3580 13.3580 13.5587 13.5587 13.9557 13.9557 14.2338 14.2338 14.3004 14.3004 14.5143 14.5143 14.7708 14.7708 14.9024 14.9024 15.2354 15.2354 15.4486 15.4486 16.1214 16.1214 16.3229 16.3229 16.6557 16.6557 16.7473 16.7473 17.1655 17.1655 17.2001 17.2001 17.8988 17.8988 18.0389 18.0389 18.1054 18.1054 18.3108 18.3108 18.5184 18.5184 18.7337 18.7337 18.8011 18.8011 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 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 = 0.2000 0.2096-0.0000 ( 9275 PWs) bands (ev): -76.2725 -76.2725 -76.2725 -76.2725 -76.2684 -76.2684 -76.2684 -76.2684 -43.1372 -43.1372 -43.1372 -43.1372 -43.1219 -43.1219 -43.1217 -43.1217 -33.4783 -33.4783 -33.4706 -33.4706 -33.4683 -33.4683 -33.4597 -33.4597 -29.6768 -29.6768 -29.6761 -29.6761 -29.6486 -29.6486 -29.6471 -29.6471 -29.6161 -29.6161 -29.6152 -29.6152 -29.5717 -29.5717 -29.5715 -29.5715 -12.4990 -12.4990 -12.4813 -12.4813 -12.4720 -12.4720 -12.4467 -12.4467 -12.0183 -12.0183 -12.0091 -12.0091 -11.9947 -11.9947 -11.9745 -11.9745 -11.9589 -11.9589 -11.9437 -11.9437 -11.9179 -11.9179 -11.9146 -11.9146 5.5102 5.5102 6.3052 6.3052 7.1361 7.1361 7.2024 7.2024 9.7226 9.7226 9.8127 9.8127 10.0270 10.0270 10.3705 10.3705 10.8508 10.8508 10.9222 10.9222 11.1846 11.1846 11.2861 11.2861 11.4272 11.4272 11.5172 11.5172 11.7548 11.7548 11.8863 11.8863 12.2844 12.2844 12.3779 12.3779 12.5407 12.5407 12.8346 12.8346 13.0346 13.0346 13.1708 13.1708 13.4804 13.4804 13.5773 13.5773 13.8940 13.8940 14.0921 14.0921 14.3619 14.3619 14.5750 14.5750 14.8539 14.8539 15.2569 15.2569 15.4784 15.4784 15.6205 15.6205 16.0631 16.0631 16.1406 16.1406 16.8160 16.8160 16.8824 16.8824 17.2278 17.2278 17.4258 17.4258 17.8106 17.8106 17.8870 17.8870 18.0668 18.0668 18.4655 18.4655 18.5027 18.5027 18.6090 18.6090 18.7518 18.7518 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 0.9997 0.9997 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 = 0.2000 0.2096 0.1843 ( 9255 PWs) bands (ev): -76.2725 -76.2725 -76.2725 -76.2725 -76.2684 -76.2684 -76.2684 -76.2684 -43.1372 -43.1372 -43.1371 -43.1371 -43.1218 -43.1218 -43.1218 -43.1218 -33.4773 -33.4773 -33.4744 -33.4744 -33.4642 -33.4642 -33.4608 -33.4608 -29.6767 -29.6767 -29.6761 -29.6761 -29.6483 -29.6483 -29.6474 -29.6474 -29.6160 -29.6160 -29.6154 -29.6154 -29.5717 -29.5717 -29.5715 -29.5715 -12.4964 -12.4964 -12.4890 -12.4890 -12.4624 -12.4624 -12.4512 -12.4512 -12.0170 -12.0170 -12.0117 -12.0117 -11.9890 -11.9890 -11.9781 -11.9781 -11.9556 -11.9556 -11.9483 -11.9483 -11.9168 -11.9168 -11.9151 -11.9151 5.7449 5.7449 6.2170 6.2170 6.9032 6.9032 7.1228 7.1228 9.7992 9.7992 9.9543 9.9543 10.0608 10.0608 10.2593 10.2593 10.8208 10.8208 10.9162 10.9162 11.1780 11.1780 11.2246 11.2246 11.4234 11.4234 11.4772 11.4772 11.9572 11.9572 11.9966 11.9966 12.2956 12.2956 12.4250 12.4250 12.5072 12.5072 12.8266 12.8266 13.0158 13.0158 13.1951 13.1951 13.3821 13.3821 13.6597 13.6597 13.8951 13.8951 14.0631 14.0631 14.4010 14.4010 14.6601 14.6601 14.8007 14.8007 15.0728 15.0728 15.2971 15.2971 15.4875 15.4875 16.2036 16.2036 16.4253 16.4253 16.8262 16.8262 17.0337 17.0337 17.2661 17.2661 17.4212 17.4212 17.6238 17.6238 17.7965 17.7965 18.1425 18.1425 18.2836 18.2836 18.4048 18.4048 18.4849 18.4849 19.0699 19.0699 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 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 = 0.4000-0.0000-0.0000 ( 9286 PWs) bands (ev): -76.2712 -76.2712 -76.2712 -76.2712 -76.2697 -76.2697 -76.2697 -76.2697 -43.1328 -43.1328 -43.1327 -43.1327 -43.1269 -43.1269 -43.1266 -43.1266 -33.4785 -33.4785 -33.4748 -33.4748 -33.4622 -33.4622 -33.4579 -33.4579 -29.6723 -29.6723 -29.6712 -29.6712 -29.6623 -29.6623 -29.6614 -29.6614 -29.5996 -29.5996 -29.5983 -29.5983 -29.5838 -29.5838 -29.5826 -29.5826 -12.5072 -12.5072 -12.4990 -12.4990 -12.4667 -12.4667 -12.4531 -12.4531 -12.0391 -12.0391 -12.0363 -12.0363 -11.9799 -11.9799 -11.9785 -11.9785 -11.9585 -11.9585 -11.9547 -11.9547 -11.9070 -11.9070 -11.9040 -11.9040 6.1229 6.1229 6.9580 6.9580 7.2003 7.2003 7.2279 7.2279 9.5955 9.5955 9.9163 9.9163 10.1851 10.1851 10.3353 10.3353 11.0271 11.0271 11.0868 11.0868 11.3057 11.3057 11.4324 11.4324 11.7250 11.7250 11.8664 11.8664 12.0005 12.0005 12.1604 12.1604 12.1864 12.1864 12.3754 12.3754 12.7254 12.7254 12.7694 12.7694 12.9937 12.9937 13.0651 13.0651 13.1598 13.1598 13.2835 13.2835 13.3856 13.3856 13.7849 13.7849 13.9223 13.9223 14.0884 14.0884 14.4732 14.4732 14.4786 14.4786 14.8841 14.8841 15.0472 15.0472 15.6218 15.6218 15.7726 15.7726 16.7562 16.7562 16.8178 16.8178 17.5303 17.5303 17.6400 17.6400 17.7399 17.7399 17.8516 17.8516 17.9904 17.9904 18.0231 18.0231 18.1931 18.1931 18.3989 18.3989 18.6220 18.6220 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 0.9997 0.9997 0.0487 0.0487 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 = 0.4000-0.0000 0.1843 ( 9291 PWs) bands (ev): -76.2712 -76.2712 -76.2712 -76.2712 -76.2697 -76.2697 -76.2696 -76.2696 -43.1328 -43.1328 -43.1327 -43.1327 -43.1268 -43.1268 -43.1267 -43.1267 -33.4778 -33.4778 -33.4760 -33.4760 -33.4609 -33.4609 -33.4588 -33.4588 -29.6724 -29.6724 -29.6712 -29.6712 -29.6625 -29.6625 -29.6612 -29.6612 -29.5996 -29.5996 -29.5982 -29.5982 -29.5838 -29.5838 -29.5827 -29.5827 -12.5056 -12.5056 -12.5016 -12.5016 -12.4633 -12.4633 -12.4565 -12.4565 -12.0371 -12.0371 -12.0348 -12.0348 -11.9877 -11.9877 -11.9852 -11.9852 -11.9517 -11.9517 -11.9496 -11.9496 -11.9066 -11.9066 -11.9046 -11.9046 6.3084 6.3084 6.7109 6.7109 7.2535 7.2535 7.2669 7.2669 9.5066 9.5066 9.6715 9.6715 10.4310 10.4310 10.4929 10.4929 11.0043 11.0043 11.0658 11.0658 11.1764 11.1764 11.3224 11.3224 11.5537 11.5537 11.7443 11.7443 12.0158 12.0158 12.1361 12.1361 12.2760 12.2760 12.3996 12.3996 12.6674 12.6674 12.7991 12.7991 13.0224 13.0224 13.1055 13.1055 13.3835 13.3835 13.4729 13.4729 13.5604 13.5604 13.8207 13.8207 13.9452 13.9452 14.2077 14.2077 14.4556 14.4556 14.5536 14.5536 14.7918 14.7918 14.8632 14.8632 15.7131 15.7131 15.8549 15.8549 16.5699 16.5699 16.6555 16.6555 17.0508 17.0508 17.1846 17.1846 17.8519 17.8519 17.8847 17.8847 18.2455 18.2455 18.3808 18.3808 18.4418 18.4418 18.5321 18.5321 18.6503 18.6503 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 0.8014 0.8014 0.0001 0.0001 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 = 0.4000 0.2096-0.0000 ( 9280 PWs) bands (ev): -76.2712 -76.2712 -76.2712 -76.2712 -76.2696 -76.2696 -76.2696 -76.2696 -43.1327 -43.1327 -43.1327 -43.1327 -43.1269 -43.1269 -43.1267 -43.1267 -33.4745 -33.4745 -33.4706 -33.4706 -33.4663 -33.4663 -33.4621 -33.4621 -29.6725 -29.6725 -29.6711 -29.6711 -29.6624 -29.6624 -29.6609 -29.6609 -29.5994 -29.5994 -29.5986 -29.5986 -29.5836 -29.5836 -29.5830 -29.5830 -12.4952 -12.4952 -12.4858 -12.4858 -12.4744 -12.4744 -12.4625 -12.4625 -12.0232 -12.0232 -12.0174 -12.0174 -11.9931 -11.9931 -11.9822 -11.9822 -11.9557 -11.9557 -11.9497 -11.9497 -11.9238 -11.9238 -11.9222 -11.9222 6.3681 6.3681 6.8811 6.8811 7.0906 7.0906 7.2733 7.2733 9.6719 9.6719 9.7069 9.7069 9.8252 9.8252 10.0965 10.0965 11.2083 11.2083 11.2856 11.2856 11.3827 11.3827 11.4308 11.4308 11.6739 11.6739 11.8052 11.8052 11.8894 11.8894 12.0302 12.0302 12.3151 12.3151 12.4392 12.4392 12.5822 12.5822 12.7944 12.7944 12.9025 12.9025 13.0697 13.0697 13.2196 13.2196 13.4452 13.4452 13.6885 13.6885 13.8371 13.8371 13.9287 13.9287 14.1247 14.1247 14.3627 14.3627 14.5820 14.5820 14.8430 14.8430 14.9500 14.9500 15.8202 15.8202 16.2753 16.2753 16.3788 16.3788 16.6927 16.6927 17.3626 17.3626 17.4547 17.4547 17.6612 17.6612 17.9628 17.9628 18.1115 18.1115 18.3123 18.3123 18.3361 18.3361 18.5311 18.5311 18.9190 18.9190 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 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 = 0.4000 0.2096 0.1843 ( 9280 PWs) bands (ev): -76.2712 -76.2712 -76.2712 -76.2712 -76.2696 -76.2696 -76.2696 -76.2696 -43.1327 -43.1327 -43.1326 -43.1326 -43.1268 -43.1268 -43.1268 -43.1268 -33.4738 -33.4738 -33.4721 -33.4721 -33.4648 -33.4648 -33.4629 -33.4629 -29.6722 -29.6722 -29.6714 -29.6714 -29.6621 -29.6621 -29.6612 -29.6612 -29.5994 -29.5994 -29.5986 -29.5986 -29.5836 -29.5836 -29.5830 -29.5830 -12.4938 -12.4938 -12.4895 -12.4895 -12.4706 -12.4706 -12.4650 -12.4650 -12.0234 -12.0234 -12.0205 -12.0205 -11.9885 -11.9885 -11.9832 -11.9832 -11.9553 -11.9553 -11.9526 -11.9526 -11.9221 -11.9221 -11.9210 -11.9210 6.5109 6.5109 6.7892 6.7892 7.1001 7.1001 7.2191 7.2191 9.6120 9.6120 9.6574 9.6574 9.9772 9.9772 10.1891 10.1891 11.0977 11.0977 11.1953 11.1953 11.2784 11.2784 11.3965 11.3965 11.6684 11.6684 11.7414 11.7414 11.9563 11.9563 12.0725 12.0725 12.2750 12.2750 12.3081 12.3081 12.5884 12.5884 12.7456 12.7456 12.9239 12.9239 13.0696 13.0696 13.2990 13.2990 13.4470 13.4470 13.6253 13.6253 13.7180 13.7180 13.9329 13.9329 14.1253 14.1253 14.6449 14.6449 14.7699 14.7699 14.9622 14.9622 15.0552 15.0552 16.0168 16.0168 16.3099 16.3099 16.4877 16.4877 16.6505 16.6505 17.1441 17.1441 17.3734 17.3734 17.5763 17.5763 17.8592 17.8592 18.1385 18.1385 18.2095 18.2095 18.3960 18.3960 18.4873 18.4873 18.9865 18.9866 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 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 the Fermi energy is 15.7321 ev ! total energy = -1339.28140201 Ry Harris-Foulkes estimate = -1339.28140201 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.91573370 Ry hartree contribution = 266.58332216 Ry xc contribution = -248.50719813 Ry ewald contribution = -936.44163058 Ry smearing contrib. (-TS) = -0.00016175 Ry convergence has been achieved in 11 iterations Writing output data file ScSiIr.save init_run : 3.23s CPU 3.46s WALL ( 1 calls) electrons : 117.56s CPU 121.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.69s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 101.71s CPU 102.73s WALL ( 12 calls) sum_band : 12.98s CPU 14.53s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 2.88s CPU 4.48s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 300 calls) cegterg : 95.98s CPU 96.93s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.13s WALL ( 144 calls) addusdens : 1.79s CPU 3.29s WALL ( 12 calls) Called by *egterg: h_psi : 45.99s CPU 46.53s WALL ( 716 calls) s_psi : 9.21s CPU 9.25s WALL ( 716 calls) g_psi : 0.17s CPU 0.12s WALL ( 560 calls) cdiaghg : 29.18s CPU 29.58s WALL ( 692 calls) cegterg:over : 4.93s CPU 4.93s WALL ( 560 calls) cegterg:upda : 4.20s CPU 4.21s WALL ( 560 calls) cegterg:last : 1.42s CPU 1.47s WALL ( 144 calls) cdiaghg:chol : 1.88s CPU 1.91s WALL ( 692 calls) cdiaghg:inve : 1.44s CPU 1.49s WALL ( 692 calls) cdiaghg:para : 2.66s CPU 2.68s WALL ( 1384 calls) Called by h_psi: h_psi:vloc : 31.56s CPU 32.01s WALL ( 716 calls) h_psi:vnl : 14.21s CPU 14.31s WALL ( 716 calls) add_vuspsi : 7.64s CPU 7.69s WALL ( 716 calls) General routines calbec : 8.95s CPU 8.99s WALL ( 860 calls) fft : 0.24s CPU 0.26s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 34.40s CPU 34.81s WALL ( 289344 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 13.12s CPU 13.19s WALL ( 289806 calls) PWSCF : 2m 5.94s CPU 2m11.67s WALL This run was terminated on: 20: 1:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=