Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:33:40 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 47 22 6 2933 936 138 Max 48 23 7 2940 963 143 Sum 3415 1613 447 211391 68323 10063 bravais-lattice index = 14 lattice parameter (alat) = 7.9652 a.u. unit-cell volume = 1388.6809 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 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)= 7.965195 celldm(2)= 1.562278 celldm(3)= 1.758956 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 1.562278 0.000000 ) a(3) = ( 0.000000 0.000000 1.758956 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.640091 -0.000000 ) b(3) = ( 0.000000 0.000000 0.568519 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 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 Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( -0.7811388 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8794781 ) 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 ) ( -0.7811388 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8794781 ) 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 ) ( -0.7811388 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8794781 ) 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 ) ( -0.7811388 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8794781 ) 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 0.1895063), wk = 0.0444444 k( 3) = ( 0.0000000 0.2133637 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2133637 0.1895063), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1895063), wk = 0.0888889 k( 7) = ( 0.2000000 0.2133637 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2133637 0.1895063), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1895063), wk = 0.0888889 k( 11) = ( 0.4000000 0.2133637 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2133637 0.1895063), 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: 211391 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 68323 G-vectors FFT dimensions: ( 40, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 238, 120) NL pseudopotentials 0.60 Mb ( 119, 328) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 2935) G-vector shells 0.01 Mb ( 1491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 238, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.20 Mb ( 328, 2, 120) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.98625, renormalised to 100.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.07E-04, avg # of iterations = 3.4 total cpu time spent up to now is 20.6 secs total energy = -699.79911239 Ry Harris-Foulkes estimate = -700.53053178 Ry estimated scf accuracy < 1.00406189 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 30.0 secs total energy = -699.74911216 Ry Harris-Foulkes estimate = -701.10136725 Ry estimated scf accuracy < 3.44754088 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 5.2 total cpu time spent up to now is 37.8 secs total energy = -700.28562361 Ry Harris-Foulkes estimate = -700.30074000 Ry estimated scf accuracy < 0.02559422 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.56E-05, avg # of iterations = 14.0 total cpu time spent up to now is 50.3 secs total energy = -700.31410538 Ry Harris-Foulkes estimate = -700.31834580 Ry estimated scf accuracy < 0.00872315 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-06, avg # of iterations = 9.8 total cpu time spent up to now is 61.1 secs total energy = -700.31585666 Ry Harris-Foulkes estimate = -700.31631990 Ry estimated scf accuracy < 0.00122795 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 4.8 total cpu time spent up to now is 68.3 secs total energy = -700.31612406 Ry Harris-Foulkes estimate = -700.31617043 Ry estimated scf accuracy < 0.00008086 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 5.1 total cpu time spent up to now is 77.9 secs total energy = -700.31617732 Ry Harris-Foulkes estimate = -700.31620909 Ry estimated scf accuracy < 0.00009750 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 82.6 secs total energy = -700.31618500 Ry Harris-Foulkes estimate = -700.31618728 Ry estimated scf accuracy < 0.00000601 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 5.3 total cpu time spent up to now is 91.5 secs total energy = -700.31619141 Ry Harris-Foulkes estimate = -700.31619359 Ry estimated scf accuracy < 0.00001172 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 95.6 secs total energy = -700.31619005 Ry Harris-Foulkes estimate = -700.31619165 Ry estimated scf accuracy < 0.00000558 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-09, avg # of iterations = 4.6 total cpu time spent up to now is 101.6 secs total energy = -700.31619130 Ry Harris-Foulkes estimate = -700.31619142 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 5.0 total cpu time spent up to now is 111.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8525 PWs) bands (ev): -36.8082 -36.8082 -36.8028 -36.8028 -36.7942 -36.7942 -36.7894 -36.7894 -15.8032 -15.8032 -15.7921 -15.7921 -15.7621 -15.7621 -15.7397 -15.7397 -15.3261 -15.3261 -15.3168 -15.3168 -15.2767 -15.2767 -15.2571 -15.2571 -15.2380 -15.2380 -15.2295 -15.2295 -15.2244 -15.2244 -15.2228 -15.2228 1.5078 1.5078 3.0400 3.0400 3.2961 3.2961 3.6189 3.6189 6.6958 6.6958 7.1496 7.1496 7.2739 7.2739 7.4596 7.4596 7.6621 7.6621 7.6964 7.6964 7.9637 7.9637 8.0499 8.0499 8.2594 8.2594 8.4678 8.4678 8.5066 8.5066 8.6053 8.6053 8.7601 8.7601 8.9557 8.9557 9.1870 9.1870 9.3714 9.3714 9.3778 9.3778 9.5206 9.5206 9.8579 9.8579 9.8778 9.8778 10.0594 10.0594 10.2240 10.2240 10.4040 10.4040 11.4033 11.4033 11.7538 11.7538 11.8053 11.8053 12.1601 12.1601 12.3570 12.3570 12.8217 12.8217 13.4760 13.4760 13.5458 13.5458 13.8671 13.8671 14.3196 14.3196 14.4683 14.4683 14.7241 14.7241 14.7953 14.7953 14.8547 14.8547 14.9023 14.9023 15.0732 15.0732 15.1337 15.1337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1895 ( 8518 PWs) bands (ev): -36.8071 -36.8071 -36.8045 -36.8045 -36.7926 -36.7926 -36.7904 -36.7904 -15.8011 -15.8011 -15.7959 -15.7959 -15.7554 -15.7554 -15.7445 -15.7445 -15.3239 -15.3239 -15.3193 -15.3193 -15.2715 -15.2715 -15.2617 -15.2617 -15.2348 -15.2348 -15.2291 -15.2291 -15.2267 -15.2267 -15.2247 -15.2247 1.7859 1.7859 2.4904 2.4904 3.4195 3.4195 3.6317 3.6317 6.9702 6.9702 7.1897 7.1897 7.2328 7.2328 7.3553 7.3553 7.6639 7.6639 7.7787 7.7787 7.8075 7.8075 7.9696 7.9696 8.2891 8.2891 8.3719 8.3719 8.4249 8.4249 8.5135 8.5135 8.8726 8.8726 9.0165 9.0165 9.1428 9.1428 9.3481 9.3481 9.3970 9.3970 9.5563 9.5563 9.9045 9.9045 10.0373 10.0373 10.0854 10.0854 10.5327 10.5327 10.8554 10.8554 11.1645 11.1645 11.7299 11.7299 11.8954 11.8954 12.2771 12.2771 12.4609 12.4609 12.8128 12.8128 13.1149 13.1149 13.5018 13.5018 13.6689 13.6689 13.7439 13.7439 14.1140 14.1140 14.4807 14.4807 14.6315 14.6315 14.6489 14.6489 15.0214 15.0215 15.1883 15.1883 15.2348 15.2348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.0000 ( 8518 PWs) bands (ev): -36.8047 -36.8047 -36.7995 -36.7995 -36.7977 -36.7977 -36.7928 -36.7928 -15.7910 -15.7910 -15.7773 -15.7773 -15.7700 -15.7700 -15.7508 -15.7508 -15.3066 -15.3066 -15.2994 -15.2994 -15.2719 -15.2719 -15.2666 -15.2666 -15.2558 -15.2558 -15.2447 -15.2447 -15.2321 -15.2321 -15.2238 -15.2238 1.8217 1.8217 2.5510 2.5510 3.4947 3.4947 3.6337 3.6337 6.5761 6.5761 6.8743 6.8743 7.2345 7.2345 7.3127 7.3127 7.6657 7.6657 7.7012 7.7012 7.8544 7.8544 8.0165 8.0165 8.0782 8.0782 8.2220 8.2220 8.5110 8.5110 8.5615 8.5615 8.9157 8.9157 9.0213 9.0213 9.2936 9.2936 9.3790 9.3790 9.4489 9.4489 9.5312 9.5312 9.8219 9.8219 9.9408 9.9408 10.0990 10.0990 10.1984 10.1984 11.2880 11.2880 11.3537 11.3537 11.3955 11.3955 12.3709 12.3709 12.8402 12.8402 12.9665 12.9665 13.2976 13.2976 13.3926 13.3926 13.4373 13.4373 13.8230 13.8230 14.1375 14.1375 14.2780 14.2780 14.3400 14.3400 14.6805 14.6805 14.7739 14.7740 14.8836 14.8836 15.1257 15.1258 15.1880 15.1882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4554 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.1895 ( 8524 PWs) bands (ev): -36.8038 -36.8038 -36.8016 -36.8016 -36.7956 -36.7956 -36.7936 -36.7936 -15.7888 -15.7888 -15.7831 -15.7831 -15.7629 -15.7629 -15.7543 -15.7543 -15.3047 -15.3047 -15.3012 -15.3012 -15.2688 -15.2688 -15.2661 -15.2661 -15.2549 -15.2549 -15.2495 -15.2495 -15.2299 -15.2299 -15.2260 -15.2260 2.0553 2.0553 2.4973 2.4973 3.2600 3.2600 3.4808 3.4808 6.8139 6.8139 6.9223 6.9223 7.1681 7.1681 7.2278 7.2278 7.6159 7.6159 7.7445 7.7445 7.8391 7.8391 7.8966 7.8966 8.1944 8.1944 8.2553 8.2553 8.3913 8.3913 8.4370 8.4370 9.0231 9.0231 9.0949 9.0949 9.2916 9.2916 9.3915 9.3915 9.5758 9.5758 9.6518 9.6518 9.8571 9.8571 10.0407 10.0407 10.2499 10.2499 10.6252 10.6252 11.1320 11.1320 11.5944 11.5944 11.8826 11.8826 11.9210 11.9210 12.1273 12.1273 12.4291 12.4291 13.1418 13.1418 13.5306 13.5306 13.5839 13.5839 13.6955 13.6955 13.7612 13.7612 14.0734 14.0734 14.4295 14.4295 14.5692 14.5692 14.9014 14.9014 14.9255 14.9255 15.1433 15.1433 15.3630 15.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8528 PWs) bands (ev): -36.8074 -36.8074 -36.8030 -36.8030 -36.7936 -36.7936 -36.7897 -36.7897 -15.8028 -15.8028 -15.7937 -15.7937 -15.7618 -15.7618 -15.7438 -15.7438 -15.3257 -15.3257 -15.3196 -15.3196 -15.2742 -15.2742 -15.2582 -15.2582 -15.2446 -15.2446 -15.2363 -15.2363 -15.2243 -15.2243 -15.2227 -15.2227 1.8321 1.8321 3.2158 3.2158 3.4107 3.4107 3.6470 3.6470 7.0704 7.0704 7.0957 7.0957 7.1940 7.1940 7.3430 7.3430 7.6477 7.6477 7.7281 7.7281 8.0365 8.0365 8.0618 8.0618 8.2808 8.2808 8.3948 8.3948 8.5182 8.5182 8.6105 8.6105 8.7584 8.7584 9.0409 9.0409 9.1286 9.1286 9.3762 9.3762 9.5662 9.5662 9.5725 9.5725 9.7738 9.7738 9.8959 9.8959 10.0773 10.0773 10.2086 10.2086 10.3622 10.3622 10.9188 10.9188 11.4155 11.4155 11.6728 11.6728 11.7821 11.7821 12.1925 12.1925 12.2515 12.2515 13.1734 13.1734 13.5205 13.5205 13.6400 13.6400 13.6788 13.6788 14.2129 14.2129 14.2439 14.2439 14.7955 14.7955 14.9888 14.9888 15.0299 15.0299 15.0736 15.0736 15.1613 15.1613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1895 ( 8549 PWs) bands (ev): -36.8065 -36.8065 -36.8044 -36.8044 -36.7923 -36.7923 -36.7905 -36.7905 -15.8011 -15.8011 -15.7966 -15.7966 -15.7567 -15.7567 -15.7478 -15.7478 -15.3242 -15.3242 -15.3210 -15.3210 -15.2713 -15.2713 -15.2636 -15.2636 -15.2404 -15.2404 -15.2361 -15.2361 -15.2254 -15.2254 -15.2240 -15.2240 2.0879 2.0879 2.7251 2.7251 3.5105 3.5105 3.6764 3.6764 7.0837 7.0837 7.1780 7.1780 7.2452 7.2452 7.3198 7.3198 7.6924 7.6924 7.7434 7.7434 7.8410 7.8410 8.0509 8.0509 8.2880 8.2880 8.4032 8.4032 8.4390 8.4390 8.6504 8.6504 8.7388 8.7388 9.0539 9.0539 9.1797 9.1797 9.2932 9.2932 9.4464 9.4464 9.6439 9.6439 9.8123 9.8123 9.9668 9.9668 10.3329 10.3329 10.4859 10.4859 10.7536 10.7536 10.9987 10.9987 11.2352 11.2352 11.2994 11.2994 11.9493 11.9493 12.2219 12.2219 12.3211 12.3211 12.7020 12.7020 13.2713 13.2713 13.4152 13.4152 13.7576 13.7576 13.9703 13.9703 14.4531 14.4531 14.8570 14.8570 14.8777 14.8777 14.9737 14.9737 15.1165 15.1165 15.1749 15.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.0000 ( 8541 PWs) bands (ev): -36.8039 -36.8039 -36.7997 -36.7997 -36.7970 -36.7970 -36.7930 -36.7930 -15.7907 -15.7907 -15.7794 -15.7794 -15.7699 -15.7699 -15.7543 -15.7543 -15.3063 -15.3063 -15.3023 -15.3023 -15.2697 -15.2697 -15.2675 -15.2675 -15.2598 -15.2598 -15.2455 -15.2455 -15.2361 -15.2361 -15.2278 -15.2278 2.1198 2.1198 2.7735 2.7735 3.6002 3.6002 3.6891 3.6891 6.7896 6.7896 6.8871 6.8871 7.1215 7.1215 7.2991 7.2991 7.6219 7.6219 7.7391 7.7391 7.9374 7.9374 8.0224 8.0224 8.1889 8.1889 8.2509 8.2509 8.4427 8.4427 8.5865 8.5865 8.7945 8.7945 9.0634 9.0634 9.1942 9.1942 9.4033 9.4033 9.5126 9.5126 9.6283 9.6283 9.7697 9.7697 9.9043 9.9043 10.0161 10.0161 10.3142 10.3142 10.9183 10.9183 11.1782 11.1782 11.4029 11.4029 12.1218 12.1218 12.2507 12.2507 12.4936 12.4936 12.6955 12.6955 12.8991 12.8991 13.3180 13.3180 13.6587 13.6587 13.8914 13.8914 13.9313 13.9313 14.4092 14.4092 14.5803 14.5803 14.8866 14.8866 14.9586 14.9586 15.0677 15.0677 15.0863 15.0864 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.1895 ( 8538 PWs) bands (ev): -36.8032 -36.8032 -36.8013 -36.8013 -36.7955 -36.7955 -36.7937 -36.7937 -15.7887 -15.7887 -15.7838 -15.7838 -15.7644 -15.7644 -15.7573 -15.7573 -15.3053 -15.3053 -15.3033 -15.3033 -15.2687 -15.2687 -15.2676 -15.2676 -15.2569 -15.2569 -15.2503 -15.2503 -15.2333 -15.2333 -15.2296 -15.2296 2.3314 2.3314 2.7241 2.7241 3.4004 3.4004 3.5772 3.5772 6.8588 6.8588 6.9017 6.9017 7.0840 7.0840 7.2008 7.2008 7.6960 7.6960 7.7688 7.7688 7.9394 7.9394 7.9663 7.9663 8.2425 8.2425 8.2860 8.2860 8.4519 8.4519 8.5930 8.5930 8.8204 8.8204 9.0727 9.0727 9.2459 9.2459 9.4327 9.4327 9.5688 9.5688 9.7002 9.7002 9.8948 9.8948 9.9820 9.9820 10.1442 10.1442 10.3108 10.3108 10.7524 10.7524 11.2088 11.2088 11.7127 11.7127 11.8375 11.8375 11.9827 11.9827 12.3322 12.3322 12.4498 12.4498 12.9467 12.9467 13.4670 13.4670 13.6723 13.6723 13.8121 13.8121 14.0571 14.0571 14.3459 14.3459 14.5735 14.5735 14.7040 14.7040 14.9569 14.9569 15.1249 15.1249 15.2463 15.2464 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 0.7825 0.7825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8544 PWs) bands (ev): -36.8056 -36.8056 -36.8039 -36.8039 -36.7921 -36.7921 -36.7906 -36.7906 -15.8010 -15.8010 -15.7975 -15.7975 -15.7594 -15.7594 -15.7526 -15.7526 -15.3255 -15.3255 -15.3240 -15.3240 -15.2683 -15.2683 -15.2591 -15.2591 -15.2551 -15.2551 -15.2477 -15.2477 -15.2249 -15.2249 -15.2238 -15.2238 2.6525 2.6525 3.4267 3.4267 3.5517 3.5517 3.6105 3.6105 6.7937 6.7937 6.9337 6.9337 7.1732 7.1732 7.3833 7.3833 7.8531 7.8531 7.9040 7.9040 8.1269 8.1269 8.3322 8.3322 8.3914 8.3914 8.4805 8.4805 8.5669 8.5669 8.7323 8.7323 8.9257 8.9257 9.0002 9.0002 9.3062 9.3062 9.4061 9.4061 9.4989 9.4989 9.5491 9.5491 9.6337 9.6337 9.8091 9.8091 9.9471 9.9471 10.2486 10.2486 10.5543 10.5543 10.7107 10.7107 10.8037 10.8037 10.9402 10.9402 11.3972 11.3972 11.7191 11.7191 11.7930 11.7930 12.1849 12.1849 12.4817 12.4817 12.7875 12.7875 13.9363 13.9363 14.3685 14.3685 14.4711 14.4711 14.4988 14.4988 14.8760 14.8760 14.9197 14.9197 14.9545 14.9546 14.9900 14.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1895 ( 8554 PWs) bands (ev): -36.8052 -36.8052 -36.8044 -36.8044 -36.7917 -36.7917 -36.7909 -36.7909 -15.8002 -15.8002 -15.7985 -15.7985 -15.7578 -15.7578 -15.7544 -15.7544 -15.3248 -15.3248 -15.3240 -15.3240 -15.2701 -15.2701 -15.2671 -15.2671 -15.2474 -15.2474 -15.2451 -15.2451 -15.2253 -15.2253 -15.2243 -15.2243 2.8200 2.8200 3.1873 3.1873 3.6081 3.6081 3.6187 3.6187 6.6106 6.6106 6.6945 6.6945 7.4837 7.4837 7.6071 7.6071 7.7652 7.7652 7.9078 7.9078 8.0926 8.0926 8.2448 8.2448 8.3564 8.3564 8.4934 8.4934 8.6308 8.6308 8.7168 8.7168 8.8717 8.8717 9.0495 9.0495 9.1909 9.1909 9.3497 9.3497 9.5249 9.5249 9.6042 9.6042 9.7344 9.7344 9.9269 9.9269 10.0230 10.0230 10.2091 10.2091 10.4858 10.4858 10.6447 10.6447 10.8877 10.8877 11.1864 11.1864 11.4136 11.4136 11.5990 11.5990 11.9480 11.9480 12.0857 12.0857 12.5532 12.5532 12.7681 12.7681 13.7360 13.7360 13.8907 13.8907 14.4066 14.4066 14.5587 14.5587 14.9058 14.9058 15.0465 15.0465 15.0942 15.0942 15.1209 15.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.0000 ( 8535 PWs) bands (ev): -36.8022 -36.8022 -36.8006 -36.8006 -36.7954 -36.7954 -36.7939 -36.7939 -15.7887 -15.7887 -15.7843 -15.7843 -15.7678 -15.7678 -15.7618 -15.7618 -15.3068 -15.3068 -15.3063 -15.3063 -15.2710 -15.2710 -15.2673 -15.2673 -15.2595 -15.2595 -15.2511 -15.2511 -15.2396 -15.2396 -15.2356 -15.2356 2.8640 2.8640 3.2937 3.2937 3.5395 3.5395 3.6681 3.6681 6.7612 6.7612 6.8487 6.8487 6.8932 6.8932 7.1643 7.1643 7.8930 7.8930 7.9606 7.9606 8.0667 8.0667 8.1589 8.1589 8.3037 8.3037 8.4259 8.4259 8.5586 8.5586 8.6460 8.6460 8.8644 8.8644 9.0695 9.0695 9.2382 9.2382 9.3851 9.3851 9.4979 9.4979 9.6393 9.6393 9.7661 9.7661 9.9245 9.9245 10.0918 10.0918 10.1882 10.1882 10.3279 10.3279 10.6464 10.6464 10.9279 10.9279 11.1157 11.1157 11.5066 11.5066 11.8893 11.8893 12.4201 12.4201 12.5460 12.5460 12.8336 12.8336 13.1077 13.1077 13.7514 13.7514 13.8240 13.8240 14.1201 14.1201 14.3318 14.3318 14.8579 14.8579 15.0928 15.0929 15.1643 15.1643 15.3118 15.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.1895 ( 8555 PWs) bands (ev): -36.8019 -36.8019 -36.8011 -36.8011 -36.7950 -36.7950 -36.7942 -36.7942 -15.7878 -15.7878 -15.7857 -15.7857 -15.7662 -15.7662 -15.7633 -15.7633 -15.3070 -15.3070 -15.3067 -15.3067 -15.2710 -15.2710 -15.2695 -15.2695 -15.2563 -15.2563 -15.2529 -15.2529 -15.2378 -15.2378 -15.2360 -15.2360 2.9924 2.9924 3.2300 3.2300 3.5260 3.5260 3.6116 3.6116 6.6633 6.6633 6.6989 6.6989 7.0201 7.0201 7.1824 7.1824 7.8642 7.8642 7.9587 7.9587 8.0878 8.0878 8.1466 8.1466 8.3983 8.3983 8.5252 8.5252 8.5700 8.5700 8.6621 8.6621 8.7824 8.7824 9.0510 9.0510 9.2133 9.2133 9.3492 9.3492 9.5787 9.5787 9.6273 9.6273 9.7547 9.7547 9.8704 9.8704 10.0338 10.0338 10.1001 10.1001 10.2736 10.2736 10.4899 10.4899 11.1381 11.1381 11.4310 11.4310 11.6636 11.6636 11.9032 11.9032 12.3291 12.3291 12.4814 12.4814 12.9650 12.9650 13.2660 13.2660 13.7959 13.7959 13.8336 13.8336 14.1186 14.1186 14.2753 14.2753 14.9139 14.9139 14.9809 14.9809 15.1411 15.1411 15.2768 15.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4829 0.4829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9641 ev ! total energy = -700.31619146 Ry Harris-Foulkes estimate = -700.31619146 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.45412296 Ry hartree contribution = 109.70191695 Ry xc contribution = -192.07156920 Ry ewald contribution = -530.49191362 Ry smearing contrib. (-TS) = -0.00050263 Ry convergence has been achieved in 12 iterations Writing output data file ScGePt.save init_run : 3.00s CPU 3.13s WALL ( 1 calls) electrons : 100.64s CPU 101.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.28s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 88.66s CPU 89.51s WALL ( 13 calls) sum_band : 10.02s CPU 10.15s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 1.80s CPU 1.85s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 324 calls) cegterg : 87.00s CPU 87.76s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.59s WALL ( 156 calls) addusdens : 1.18s CPU 1.18s WALL ( 13 calls) Called by *egterg: h_psi : 43.15s CPU 43.78s WALL ( 982 calls) s_psi : 4.76s CPU 4.83s WALL ( 982 calls) g_psi : 0.06s CPU 0.06s WALL ( 814 calls) cdiaghg : 32.06s CPU 32.18s WALL ( 958 calls) cegterg:over : 3.83s CPU 3.85s WALL ( 814 calls) cegterg:upda : 2.50s CPU 2.50s WALL ( 814 calls) cegterg:last : 0.91s CPU 0.88s WALL ( 169 calls) cdiaghg:chol : 1.41s CPU 1.38s WALL ( 958 calls) cdiaghg:inve : 0.95s CPU 1.05s WALL ( 958 calls) cdiaghg:para : 2.28s CPU 2.29s WALL ( 1916 calls) Called by h_psi: h_psi:vloc : 34.31s CPU 35.04s WALL ( 982 calls) h_psi:vnl : 8.72s CPU 8.64s WALL ( 982 calls) add_vuspsi : 4.62s CPU 4.54s WALL ( 982 calls) General routines calbec : 5.35s CPU 5.36s WALL ( 1138 calls) fft : 0.25s CPU 0.29s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 37.66s CPU 38.45s WALL ( 276068 calls) interpolate : 0.10s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 26.88s CPU 27.69s WALL ( 276569 calls) PWSCF : 1m48.97s CPU 1m55.07s WALL This run was terminated on: 21:35:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=