Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:15 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 41 11 4808 1726 253 Max 83 42 12 4815 1752 260 Sum 2977 1511 423 173219 62529 9227 bravais-lattice index = 14 lattice parameter (alat) = 7.5136 a.u. unit-cell volume = 1272.6867 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 7.513551 celldm(2)= 1.651408 celldm(3)= 1.816901 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 1.651408 0.000000 ) a(3) = ( 0.000000 0.000000 1.816901 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.605544 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550388 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 0.8257042 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9084507 ) 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 ) ( 0.8257042 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9084507 ) 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 ) ( 0.8257042 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9084507 ) 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 ) ( 0.8257042 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9084507 ) 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 0.1834625), wk = 0.0444444 k( 3) = ( 0.0000000 0.2018479 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2018479 0.1834625), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1834625), wk = 0.0888889 k( 7) = ( 0.2000000 0.2018479 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2018479 0.1834625), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1834625), wk = 0.0888889 k( 11) = ( 0.4000000 0.2018479 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2018479 0.1834625), 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: 173219 G-vectors FFT dimensions: ( 48, 80, 90) Smooth grid: 62529 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 454, 124) NL pseudopotentials 1.41 Mb ( 227, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 4815) G-vector shells 0.02 Mb ( 2421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.44 Mb ( 454, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.98662, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 47.7 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 12.7 secs total energy = -927.71900840 Ry Harris-Foulkes estimate = -928.88479506 Ry estimated scf accuracy < 1.40312647 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 4.2 total cpu time spent up to now is 21.6 secs total energy = -927.91184930 Ry Harris-Foulkes estimate = -930.60865178 Ry estimated scf accuracy < 7.60793557 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.9 secs total energy = -928.70687887 Ry Harris-Foulkes estimate = -928.76582429 Ry estimated scf accuracy < 0.19494165 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.2 total cpu time spent up to now is 36.9 secs total energy = -928.75748223 Ry Harris-Foulkes estimate = -928.75847643 Ry estimated scf accuracy < 0.00267722 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.57E-06, avg # of iterations = 9.8 total cpu time spent up to now is 49.1 secs total energy = -928.75964830 Ry Harris-Foulkes estimate = -928.76037596 Ry estimated scf accuracy < 0.00194175 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.87E-06, avg # of iterations = 6.4 total cpu time spent up to now is 56.6 secs total energy = -928.75995843 Ry Harris-Foulkes estimate = -928.75997290 Ry estimated scf accuracy < 0.00005197 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 5.6 total cpu time spent up to now is 66.9 secs total energy = -928.75997795 Ry Harris-Foulkes estimate = -928.75999370 Ry estimated scf accuracy < 0.00004464 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 2.2 total cpu time spent up to now is 72.8 secs total energy = -928.75998556 Ry Harris-Foulkes estimate = -928.75998698 Ry estimated scf accuracy < 0.00000409 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 4.2 total cpu time spent up to now is 80.3 secs total energy = -928.75998695 Ry Harris-Foulkes estimate = -928.75998718 Ry estimated scf accuracy < 0.00000048 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.8 total cpu time spent up to now is 87.4 secs total energy = -928.75998708 Ry Harris-Foulkes estimate = -928.75998711 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 4.8 total cpu time spent up to now is 94.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7815 PWs) bands (ev): -38.0704 -38.0704 -38.0601 -38.0601 -38.0564 -38.0564 -38.0463 -38.0463 -17.0862 -17.0862 -17.0635 -17.0635 -17.0479 -17.0479 -17.0090 -17.0090 -16.6124 -16.6124 -16.5901 -16.5901 -16.5717 -16.5717 -16.5437 -16.5437 -16.5099 -16.5099 -16.5039 -16.5039 -16.4943 -16.4943 -16.4768 -16.4768 1.0003 1.0003 2.9093 2.9093 3.1761 3.1761 3.1933 3.1933 5.8924 5.8924 6.0224 6.0224 6.7937 6.7937 6.8695 6.8695 6.9626 6.9626 7.0528 7.0528 7.1073 7.1073 7.2039 7.2039 7.3357 7.3357 7.4528 7.4528 7.4951 7.4951 7.5660 7.5660 7.6172 7.6172 7.6679 7.6679 7.8188 7.8188 7.8972 7.8972 7.9270 7.9270 8.0005 8.0005 8.0659 8.0659 8.0935 8.0935 8.1325 8.1325 8.2598 8.2598 8.5182 8.5182 9.0198 9.0198 9.4384 9.4384 10.0641 10.0641 10.0815 10.0815 10.3633 10.3633 10.5849 10.5849 11.1381 11.1381 11.3493 11.3493 11.4100 11.4100 11.9335 11.9335 12.3675 12.3675 12.5874 12.5874 12.6109 12.6109 12.6356 12.6356 12.7163 12.7163 12.9035 12.9035 13.3619 13.3619 13.7891 13.7891 13.9770 13.9770 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 0.0191 0.0191 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1835 ( 7843 PWs) bands (ev): -38.0688 -38.0688 -38.0644 -38.0644 -38.0521 -38.0521 -38.0479 -38.0479 -17.0827 -17.0827 -17.0732 -17.0732 -17.0341 -17.0341 -17.0164 -17.0164 -16.6078 -16.6078 -16.5975 -16.5975 -16.5623 -16.5623 -16.5487 -16.5487 -16.5103 -16.5103 -16.5076 -16.5076 -16.4887 -16.4887 -16.4807 -16.4807 1.2930 1.2930 2.0823 2.0823 3.2903 3.2903 3.4645 3.4645 5.9754 5.9754 6.6035 6.6035 6.6697 6.6697 6.7771 6.7771 6.8652 6.8652 7.0240 7.0240 7.1568 7.1568 7.2350 7.2350 7.2537 7.2537 7.4113 7.4113 7.5744 7.5744 7.6129 7.6129 7.6428 7.6428 7.6829 7.6829 7.7901 7.7901 7.8393 7.8393 7.9459 7.9459 8.0291 8.0291 8.0489 8.0489 8.1241 8.1241 8.1807 8.1807 8.3109 8.3109 8.4260 8.4260 9.1280 9.1280 9.3854 9.3854 10.1938 10.1938 10.3249 10.3249 10.3474 10.3474 10.3760 10.3760 10.6349 10.6349 11.0753 11.0753 11.1775 11.1775 11.4130 11.4130 11.7637 11.7637 12.5844 12.5844 12.9161 12.9161 12.9475 12.9475 13.0676 13.0676 13.1327 13.1327 13.4336 13.4336 13.7723 13.7723 13.7870 13.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018-0.0000 ( 7854 PWs) bands (ev): -38.0669 -38.0669 -38.0599 -38.0599 -38.0567 -38.0567 -38.0497 -38.0497 -17.0748 -17.0748 -17.0565 -17.0565 -17.0470 -17.0470 -17.0207 -17.0207 -16.5947 -16.5947 -16.5784 -16.5784 -16.5655 -16.5655 -16.5458 -16.5458 -16.5287 -16.5287 -16.5146 -16.5146 -16.4988 -16.4988 -16.4859 -16.4859 1.3495 1.3495 2.2473 2.2473 3.2406 3.2406 3.2622 3.2622 5.6795 5.6795 5.8978 5.8978 6.7417 6.7417 6.9312 6.9312 7.0001 7.0001 7.0980 7.0980 7.1282 7.1282 7.2429 7.2429 7.3722 7.3722 7.4410 7.4410 7.5134 7.5134 7.5775 7.5775 7.6489 7.6489 7.6638 7.6638 7.8742 7.8742 7.8868 7.8868 7.9793 7.9793 8.0188 8.0188 8.0659 8.0659 8.1235 8.1235 8.1921 8.1921 8.2565 8.2565 8.6374 8.6374 9.5532 9.5532 9.7964 9.7964 9.8693 9.8693 10.2680 10.2680 10.6319 10.6319 10.9484 10.9484 11.0533 11.0533 11.2637 11.2637 11.2995 11.2995 11.8012 11.8012 12.0890 12.0890 12.1235 12.1235 12.2848 12.2848 12.3074 12.3074 13.0087 13.0087 13.0712 13.0712 13.5525 13.5526 13.7777 13.7778 13.8399 13.8399 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 0.9130 0.9130 0.4299 0.4299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2018 0.1835 ( 7842 PWs) bands (ev): -38.0657 -38.0657 -38.0627 -38.0627 -38.0539 -38.0539 -38.0509 -38.0509 -17.0715 -17.0715 -17.0637 -17.0637 -17.0376 -17.0376 -17.0257 -17.0257 -16.5911 -16.5911 -16.5835 -16.5835 -16.5585 -16.5585 -16.5488 -16.5488 -16.5268 -16.5268 -16.5200 -16.5200 -16.4951 -16.4951 -16.4891 -16.4891 1.6127 1.6127 2.1909 2.1909 2.7916 2.7916 3.1392 3.1392 6.0442 6.0442 6.3402 6.3402 6.5497 6.5497 6.8039 6.8039 7.0394 7.0394 7.0995 7.0995 7.1861 7.1861 7.2308 7.2308 7.3194 7.3194 7.3845 7.3845 7.5950 7.5950 7.6273 7.6273 7.7092 7.7092 7.7669 7.7669 7.8544 7.8544 7.8895 7.8895 7.9745 7.9745 8.0055 8.0055 8.1137 8.1137 8.1605 8.1605 8.3066 8.3066 8.5573 8.5573 8.8716 8.8716 9.0332 9.0332 9.5816 9.5816 9.9819 9.9819 10.0240 10.0240 10.0952 10.0952 10.7238 10.7238 10.9306 10.9306 11.0397 11.0397 11.2832 11.2832 11.3544 11.3544 11.7477 11.7477 12.4727 12.4727 12.6594 12.6594 12.7504 12.7504 12.7866 12.7866 13.5071 13.5071 13.5235 13.5235 13.6526 13.6528 13.6935 13.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7134 0.7134 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7863 PWs) bands (ev): -38.0688 -38.0688 -38.0605 -38.0605 -38.0549 -38.0549 -38.0467 -38.0467 -17.0858 -17.0858 -17.0673 -17.0673 -17.0478 -17.0478 -17.0166 -17.0166 -16.6109 -16.6109 -16.5991 -16.5991 -16.5640 -16.5640 -16.5497 -16.5497 -16.5194 -16.5194 -16.5144 -16.5144 -16.4933 -16.4933 -16.4803 -16.4803 1.3625 1.3625 3.1138 3.1138 3.3063 3.3063 3.3490 3.3490 5.9920 5.9920 6.2383 6.2383 6.8048 6.8048 6.9295 6.9295 6.9891 6.9891 7.0556 7.0556 7.1393 7.1393 7.1940 7.1940 7.3443 7.3443 7.4329 7.4329 7.5168 7.5168 7.5537 7.5537 7.5894 7.5894 7.6351 7.6351 7.7467 7.7467 7.8465 7.8465 7.9239 7.9239 7.9726 7.9726 8.0789 8.0789 8.0936 8.0936 8.1186 8.1186 8.2777 8.2777 8.4197 8.4197 8.7041 8.7041 9.2896 9.2896 9.3751 9.3751 9.4435 9.4435 9.9936 9.9936 10.0820 10.0820 10.8504 10.8504 11.0024 11.0024 11.2789 11.2789 11.7013 11.7013 12.0545 12.0545 12.4805 12.4805 12.5681 12.5681 12.6705 12.6705 13.1707 13.1707 13.4718 13.4718 13.5031 13.5031 13.5164 13.5164 13.5494 13.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7739 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1835 ( 7830 PWs) bands (ev): -38.0674 -38.0674 -38.0637 -38.0637 -38.0517 -38.0517 -38.0481 -38.0481 -17.0827 -17.0827 -17.0746 -17.0746 -17.0373 -17.0373 -17.0228 -17.0228 -16.6077 -16.6077 -16.6016 -16.6016 -16.5625 -16.5625 -16.5513 -16.5513 -16.5234 -16.5234 -16.5102 -16.5102 -16.4916 -16.4916 -16.4827 -16.4827 1.6397 1.6397 2.3758 2.3758 3.4060 3.4060 3.5594 3.5594 6.1467 6.1467 6.6323 6.6323 6.6543 6.6543 6.8607 6.8607 6.9183 6.9183 7.0180 7.0180 7.1333 7.1333 7.1850 7.1850 7.3356 7.3356 7.4240 7.4240 7.5320 7.5320 7.5535 7.5535 7.6073 7.6073 7.6531 7.6531 7.7537 7.7537 7.8086 7.8086 7.9404 7.9404 7.9976 7.9976 8.0586 8.0586 8.1344 8.1344 8.2397 8.2397 8.3686 8.3686 8.5864 8.5864 8.8539 8.8539 8.9401 8.9401 9.0398 9.0398 9.8978 9.8978 10.0016 10.0016 10.2143 10.2143 10.3304 10.3304 10.7721 10.7721 10.9370 10.9370 11.5248 11.5248 11.9763 11.9763 12.6237 12.6237 12.7637 12.7637 12.8938 12.8938 13.2466 13.2466 13.3544 13.3544 13.4243 13.4243 13.5148 13.5148 13.6247 13.6247 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2018-0.0000 ( 7840 PWs) bands (ev): -38.0654 -38.0654 -38.0584 -38.0584 -38.0570 -38.0570 -38.0502 -38.0502 -17.0744 -17.0744 -17.0567 -17.0567 -17.0514 -17.0514 -17.0272 -17.0272 -16.5933 -16.5933 -16.5849 -16.5849 -16.5631 -16.5631 -16.5500 -16.5500 -16.5354 -16.5354 -16.5138 -16.5138 -16.5075 -16.5075 -16.4921 -16.4921 1.6869 1.6869 2.5062 2.5062 3.3930 3.3930 3.4048 3.4048 5.9744 5.9744 6.0114 6.0114 6.5665 6.5665 6.8666 6.8666 7.0706 7.0706 7.1309 7.1309 7.2193 7.2193 7.3042 7.3042 7.3178 7.3178 7.3990 7.3990 7.5169 7.5169 7.5535 7.5535 7.6249 7.6249 7.6794 7.6794 7.7767 7.7767 7.8267 7.8267 7.9254 7.9254 7.9664 7.9664 8.0701 8.0701 8.0862 8.0862 8.1904 8.1904 8.2463 8.2463 8.7915 8.7915 8.8202 8.8202 9.3272 9.3272 9.7208 9.7208 9.9558 9.9558 10.1806 10.1806 10.2206 10.2206 10.5480 10.5480 10.8213 10.8213 10.9426 10.9426 11.7856 11.7856 11.8669 11.8669 12.1590 12.1590 12.2393 12.2393 12.8103 12.8103 12.8233 12.8233 13.4116 13.4116 13.5261 13.5261 13.6567 13.6567 14.0909 14.0909 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2018 0.1835 ( 7820 PWs) bands (ev): -38.0643 -38.0643 -38.0615 -38.0615 -38.0539 -38.0539 -38.0512 -38.0512 -17.0716 -17.0716 -17.0644 -17.0644 -17.0420 -17.0420 -17.0316 -17.0316 -16.5914 -16.5914 -16.5867 -16.5867 -16.5616 -16.5616 -16.5495 -16.5495 -16.5352 -16.5352 -16.5193 -16.5193 -16.5021 -16.5021 -16.4942 -16.4942 1.9330 1.9330 2.4587 2.4587 3.0123 3.0123 3.3039 3.3039 6.1642 6.1642 6.3794 6.3794 6.4817 6.4817 6.7334 6.7334 7.0762 7.0762 7.1416 7.1416 7.2402 7.2402 7.2645 7.2645 7.3438 7.3438 7.3695 7.3695 7.5637 7.5637 7.5878 7.5878 7.6608 7.6608 7.7132 7.7132 7.7662 7.7662 7.8252 7.8252 7.9205 7.9205 7.9702 7.9702 8.0852 8.0852 8.1290 8.1290 8.2888 8.2888 8.5166 8.5166 8.8530 8.8530 8.9032 8.9032 9.1976 9.1976 9.3279 9.3279 9.7174 9.7174 9.9958 9.9958 10.1441 10.1441 10.4837 10.4837 10.8120 10.8120 11.0511 11.0511 11.7409 11.7409 11.8941 11.8941 12.1166 12.1166 12.4258 12.4258 12.5053 12.5053 12.9436 12.9436 13.2315 13.2315 13.5230 13.5230 13.8161 13.8161 13.9534 13.9534 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7787 PWs) bands (ev): -38.0653 -38.0653 -38.0621 -38.0621 -38.0515 -38.0515 -38.0484 -38.0484 -17.0830 -17.0830 -17.0758 -17.0758 -17.0445 -17.0445 -17.0326 -17.0326 -16.6107 -16.6107 -16.6084 -16.6084 -16.5534 -16.5534 -16.5505 -16.5505 -16.5402 -16.5402 -16.5337 -16.5337 -16.4908 -16.4908 -16.4863 -16.4863 2.3296 2.3296 3.3053 3.3053 3.5180 3.5180 3.5630 3.5630 5.9377 5.9377 6.3325 6.3325 6.3709 6.3709 6.5719 6.5719 7.0387 7.0387 7.2326 7.2326 7.3256 7.3256 7.3642 7.3642 7.4377 7.4377 7.5081 7.5081 7.5429 7.5429 7.6051 7.6051 7.6379 7.6379 7.7143 7.7143 7.7924 7.7924 7.8367 7.8367 7.9240 7.9240 7.9302 7.9302 7.9634 7.9634 8.0947 8.0947 8.1204 8.1204 8.1827 8.1827 8.2738 8.2738 8.5101 8.5101 8.5771 8.5771 8.8646 8.8646 9.1703 9.1703 9.4633 9.4633 9.8506 9.8506 10.0202 10.0202 10.4444 10.4444 10.4904 10.4904 11.8235 11.8235 11.9032 11.9032 12.1557 12.1557 12.7119 12.7119 12.9096 12.9096 13.0627 13.0627 13.1229 13.1229 13.3033 13.3033 13.5014 13.5014 13.7767 13.7767 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1835 ( 7806 PWs) bands (ev): -38.0646 -38.0646 -38.0630 -38.0630 -38.0505 -38.0505 -38.0490 -38.0490 -17.0815 -17.0815 -17.0780 -17.0780 -17.0414 -17.0414 -17.0355 -17.0355 -16.6093 -16.6093 -16.6077 -16.6077 -16.5622 -16.5622 -16.5539 -16.5539 -16.5363 -16.5363 -16.5261 -16.5261 -16.4908 -16.4908 -16.4872 -16.4872 2.5430 2.5430 3.0314 3.0314 3.5458 3.5458 3.5707 3.5707 5.7132 5.7132 5.9330 5.9330 6.6824 6.6824 6.7606 6.7606 7.0620 7.0620 7.1539 7.1539 7.2679 7.2679 7.3309 7.3309 7.3959 7.3959 7.4587 7.4587 7.5531 7.5531 7.5972 7.5972 7.6480 7.6480 7.6782 7.6782 7.8105 7.8105 7.8536 7.8536 7.8941 7.8941 7.9235 7.9235 8.0397 8.0397 8.0910 8.0910 8.1958 8.1958 8.2127 8.2127 8.4794 8.4794 8.6936 8.6936 8.9755 8.9755 9.0120 9.0120 9.2002 9.2002 9.3438 9.3438 9.8591 9.8591 10.0720 10.0720 10.2997 10.2997 10.4481 10.4481 11.1590 11.1590 11.4788 11.4788 12.4836 12.4836 12.6643 12.6643 12.8922 12.8922 13.2664 13.2664 13.3211 13.3211 13.4146 13.4146 13.6148 13.6148 13.7336 13.7336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2018-0.0000 ( 7816 PWs) bands (ev): -38.0618 -38.0618 -38.0587 -38.0587 -38.0549 -38.0549 -38.0518 -38.0518 -17.0715 -17.0715 -17.0632 -17.0632 -17.0522 -17.0522 -17.0415 -17.0415 -16.5942 -16.5942 -16.5910 -16.5910 -16.5649 -16.5649 -16.5553 -16.5553 -16.5392 -16.5392 -16.5259 -16.5259 -16.5099 -16.5099 -16.5028 -16.5028 2.5720 2.5720 3.1356 3.1356 3.4047 3.4047 3.5615 3.5615 6.0315 6.0315 6.1911 6.1911 6.2084 6.2084 6.4394 6.4394 7.1467 7.1467 7.3144 7.3144 7.3271 7.3271 7.3730 7.3730 7.4261 7.4261 7.4825 7.4825 7.5299 7.5299 7.5757 7.5757 7.6498 7.6498 7.7380 7.7380 7.7674 7.7674 7.8119 7.8119 7.8887 7.8887 7.9086 7.9086 8.0415 8.0415 8.1078 8.1078 8.1471 8.1471 8.2111 8.2111 8.3124 8.3124 8.3662 8.3662 8.8962 8.8962 9.0325 9.0325 9.2211 9.2211 9.3540 9.3540 9.8927 9.8927 10.1763 10.1763 10.3656 10.3656 10.5490 10.5490 11.7062 11.7062 11.8129 11.8129 11.9179 11.9179 12.1922 12.1922 13.0970 13.0970 13.3750 13.3750 13.4722 13.4722 13.6197 13.6198 13.7709 13.7709 14.0839 14.0840 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2018 0.1835 ( 7817 PWs) bands (ev): -38.0613 -38.0613 -38.0598 -38.0598 -38.0538 -38.0538 -38.0524 -38.0524 -17.0701 -17.0701 -17.0662 -17.0662 -17.0488 -17.0488 -17.0438 -17.0438 -16.5942 -16.5942 -16.5920 -16.5920 -16.5647 -16.5647 -16.5562 -16.5562 -16.5379 -16.5379 -16.5270 -16.5270 -16.5077 -16.5077 -16.5030 -16.5030 2.7489 2.7489 3.0861 3.0861 3.3693 3.3693 3.4869 3.4869 5.8121 5.8121 5.9635 5.9635 6.2734 6.2734 6.4296 6.4296 7.1631 7.1631 7.2549 7.2549 7.3075 7.3075 7.3484 7.3484 7.4622 7.4622 7.4846 7.4846 7.5613 7.5613 7.5941 7.5941 7.6371 7.6371 7.6877 7.6877 7.7789 7.7789 7.8280 7.8280 7.8821 7.8821 7.9075 7.9075 7.9858 7.9858 8.0396 8.0396 8.1460 8.1460 8.1872 8.1872 8.3842 8.3842 8.4958 8.4958 9.0856 9.0856 9.2873 9.2873 9.5533 9.5533 9.6591 9.6591 9.9974 9.9974 10.2054 10.2054 10.4471 10.4471 10.5990 10.5990 11.3248 11.3248 11.5963 11.5963 11.9587 11.9587 12.0881 12.0881 13.1714 13.1714 13.2443 13.2443 13.4226 13.4226 13.5714 13.5714 13.8729 13.8730 14.0094 14.0096 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 0.1051 0.1051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.2956 ev ! total energy = -928.75998710 Ry Harris-Foulkes estimate = -928.75998710 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.48098540 Ry hartree contribution = 235.72908141 Ry xc contribution = -273.34146921 Ry ewald contribution = -591.66623621 Ry smearing contrib. (-TS) = -0.00037769 Ry convergence has been achieved in 11 iterations Writing output data file ScSiCu.save init_run : 3.04s CPU 3.38s WALL ( 1 calls) electrons : 84.21s CPU 88.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.38s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 71.70s CPU 72.58s WALL ( 11 calls) sum_band : 9.63s CPU 11.04s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.09s WALL ( 12 calls) newd : 2.88s CPU 4.45s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 276 calls) cegterg : 67.53s CPU 68.29s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.91s WALL ( 132 calls) addusdens : 1.71s CPU 3.07s WALL ( 11 calls) Called by *egterg: h_psi : 33.48s CPU 33.96s WALL ( 768 calls) s_psi : 6.49s CPU 6.47s WALL ( 768 calls) g_psi : 0.10s CPU 0.09s WALL ( 624 calls) cdiaghg : 20.82s CPU 21.01s WALL ( 756 calls) cegterg:over : 3.19s CPU 3.19s WALL ( 624 calls) cegterg:upda : 2.76s CPU 2.78s WALL ( 624 calls) cegterg:last : 1.03s CPU 1.04s WALL ( 141 calls) cdiaghg:chol : 1.28s CPU 1.31s WALL ( 756 calls) cdiaghg:inve : 0.92s CPU 1.02s WALL ( 756 calls) cdiaghg:para : 1.92s CPU 1.81s WALL ( 1512 calls) Called by h_psi: h_psi:vloc : 22.55s CPU 22.99s WALL ( 768 calls) h_psi:vnl : 10.84s CPU 10.84s WALL ( 768 calls) add_vuspsi : 5.90s CPU 5.90s WALL ( 768 calls) General routines calbec : 6.54s CPU 6.55s WALL ( 900 calls) fft : 0.17s CPU 0.18s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 24.10s CPU 24.58s WALL ( 229792 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 8.97s CPU 9.14s WALL ( 230240 calls) PWSCF : 1m31.70s CPU 1m37.32s WALL This run was terminated on: 17:57:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=