Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:50 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 29 19 5 1345 752 109 Max 30 20 6 1351 772 116 Sum 2095 1431 393 97083 54731 8099 bravais-lattice index = 14 lattice parameter (alat) = 7.8518 a.u. unit-cell volume = 1387.9003 (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 = 44.0000 Ry charge density cutoff = 258.0000 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)= 7.851811 celldm(2)= 1.653430 celldm(3)= 1.734055 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 1.653430 0.000000 ) a(3) = ( 0.000000 0.000000 1.734055 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.604803 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576683 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) ( 0.8267148 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8670277 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8267148 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8670277 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 16 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 0.1922276), wk = 0.0444444 k( 3) = ( 0.0000000 0.2016012 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2016012 0.1922276), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1922276), wk = 0.0888889 k( 7) = ( 0.2000000 0.2016012 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.2016012 0.1922276), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1922276), wk = 0.0888889 k( 11) = ( 0.4000000 0.2016012 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.2016012 0.1922276), wk = 0.0888889 k( 13) = ( -0.2000000 0.2016012 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.2016012 -0.1922276), wk = 0.0888889 k( 15) = ( -0.4000000 0.2016012 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.2016012 -0.1922276), wk = 0.0888889 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 = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 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 = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 97083 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 54731 G-vectors FFT dimensions: ( 36, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 194, 120) NL pseudopotentials 0.60 Mb ( 97, 408) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1347) G-vector shells 0.01 Mb ( 688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 194, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 99.98052, renormalised to 100.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 13.5 secs total energy = -780.81970668 Ry Harris-Foulkes estimate = -782.94598734 Ry estimated scf accuracy < 2.49413952 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 6.1 total cpu time spent up to now is 25.4 secs total energy = -771.01434379 Ry Harris-Foulkes estimate = -795.17611989 Ry estimated scf accuracy < 178.85075836 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.1 total cpu time spent up to now is 36.0 secs total energy = -782.69347935 Ry Harris-Foulkes estimate = -782.75100924 Ry estimated scf accuracy < 0.45977554 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 41.0 secs total energy = -782.67006523 Ry Harris-Foulkes estimate = -782.70263973 Ry estimated scf accuracy < 0.20271464 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.2 total cpu time spent up to now is 46.1 secs total energy = -782.67961777 Ry Harris-Foulkes estimate = -782.68257886 Ry estimated scf accuracy < 0.01034653 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 4.6 total cpu time spent up to now is 56.4 secs total energy = -782.68426684 Ry Harris-Foulkes estimate = -782.68442577 Ry estimated scf accuracy < 0.00071637 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 2.1 total cpu time spent up to now is 62.3 secs total energy = -782.68429052 Ry Harris-Foulkes estimate = -782.68434505 Ry estimated scf accuracy < 0.00035254 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 67.4 secs total energy = -782.68429779 Ry Harris-Foulkes estimate = -782.68430884 Ry estimated scf accuracy < 0.00004905 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 3.8 total cpu time spent up to now is 74.2 secs total energy = -782.68430229 Ry Harris-Foulkes estimate = -782.68430401 Ry estimated scf accuracy < 0.00000870 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 3.6 total cpu time spent up to now is 81.5 secs total energy = -782.68430406 Ry Harris-Foulkes estimate = -782.68430418 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.7 total cpu time spent up to now is 89.4 secs total energy = -782.68430411 Ry Harris-Foulkes estimate = -782.68430415 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.1 total cpu time spent up to now is 94.9 secs total energy = -782.68430411 Ry Harris-Foulkes estimate = -782.68430412 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 3.8 total cpu time spent up to now is 101.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6843 PWs) bands (ev): -30.1785 -30.1785 -30.1545 -30.1545 -30.1462 -30.1462 -30.1232 -30.1232 -11.3030 -11.3030 -11.2484 -11.2484 -11.2255 -11.2255 -11.1267 -11.1267 -9.9673 -9.9673 -9.9226 -9.9226 -9.9026 -9.9026 -9.8123 -9.8123 -9.7199 -9.7199 -9.6753 -9.6753 -9.6667 -9.6667 -9.6559 -9.6559 2.1307 2.1307 3.8892 3.8892 4.1661 4.1661 4.3826 4.3826 6.8650 6.8650 7.4898 7.4898 8.3456 8.3456 8.3945 8.3945 8.4305 8.4305 8.4754 8.4754 9.0133 9.0133 9.0242 9.0242 9.1097 9.1097 9.1669 9.1669 9.2378 9.2378 9.3138 9.3138 9.6203 9.6203 9.6858 9.6858 9.7746 9.7746 9.8914 9.8914 9.9342 9.9342 9.9939 9.9939 10.0763 10.0763 10.1288 10.1288 10.2102 10.2102 10.2520 10.2520 10.3525 10.3525 10.7778 10.7778 10.9321 10.9321 11.0487 11.0487 11.2171 11.2171 11.2308 11.2308 11.7919 11.7919 12.3432 12.3432 12.5456 12.5456 13.1060 13.1060 13.3442 13.3442 13.6165 13.6165 13.7223 13.7223 13.9722 13.9722 14.0596 14.0596 14.1225 14.1225 14.2420 14.2420 14.5166 14.5166 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 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1922 ( 6845 PWs) bands (ev): -30.1745 -30.1745 -30.1644 -30.1644 -30.1366 -30.1366 -30.1269 -30.1269 -11.2937 -11.2937 -11.2714 -11.2714 -11.1906 -11.1906 -11.1461 -11.1461 -9.9572 -9.9572 -9.9370 -9.9370 -9.8717 -9.8717 -9.8254 -9.8254 -9.7188 -9.7188 -9.6935 -9.6935 -9.6646 -9.6646 -9.6594 -9.6594 2.4522 2.4522 3.2440 3.2440 4.3456 4.3456 4.3811 4.3811 7.0581 7.0581 7.8509 7.8509 8.2219 8.2219 8.3186 8.3186 8.3906 8.3906 8.5428 8.5428 8.8668 8.8668 8.9079 8.9079 9.1554 9.1554 9.1751 9.1751 9.2243 9.2243 9.3280 9.3280 9.6864 9.6864 9.7551 9.7551 9.7774 9.7774 9.8409 9.8409 9.8956 9.8956 9.9516 9.9516 10.1257 10.1257 10.2037 10.2037 10.2397 10.2397 10.3458 10.3458 10.4442 10.4442 10.8456 10.8456 10.8825 10.8825 11.0626 11.0626 11.2532 11.2532 11.4628 11.4628 11.7853 11.7853 12.0431 12.0431 12.2450 12.2450 12.3146 12.3146 12.5018 12.5018 12.7228 12.7228 13.7890 13.7890 14.0832 14.0832 14.1541 14.1541 14.3548 14.3548 14.4322 14.4322 14.9385 14.9385 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 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016-0.0000 ( 6838 PWs) bands (ev): -30.1704 -30.1704 -30.1543 -30.1543 -30.1467 -30.1467 -30.1310 -30.1310 -11.2796 -11.2796 -11.2420 -11.2420 -11.2124 -11.2124 -11.1526 -11.1526 -9.9242 -9.9242 -9.9044 -9.9044 -9.8554 -9.8554 -9.8188 -9.8188 -9.7431 -9.7431 -9.7259 -9.7259 -9.7045 -9.7045 -9.6763 -9.6763 2.4842 2.4842 3.3350 3.3350 4.2292 4.2292 4.3212 4.3212 6.9224 6.9224 7.4179 7.4179 8.2041 8.2041 8.5423 8.5423 8.6233 8.6233 8.8124 8.8124 8.8714 8.8714 8.9288 8.9288 9.1329 9.1329 9.1653 9.1653 9.3228 9.3228 9.3991 9.3991 9.5785 9.5785 9.6462 9.6462 9.7528 9.7528 9.7937 9.7937 9.9702 9.9702 10.0218 10.0218 10.1520 10.1520 10.1995 10.1995 10.2397 10.2397 10.2590 10.2590 10.5058 10.5058 10.5820 10.5820 10.8567 10.8567 11.0695 11.0695 11.6383 11.6383 11.9218 11.9218 11.9338 11.9338 12.3467 12.3467 12.5766 12.5766 12.8784 12.8784 12.9343 12.9343 13.0057 13.0057 13.3357 13.3357 13.6527 13.6527 13.6862 13.6862 13.9631 13.9631 14.4286 14.4286 14.4447 14.4447 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 0.1922 ( 6848 PWs) bands (ev): -30.1675 -30.1675 -30.1604 -30.1604 -30.1407 -30.1407 -30.1338 -30.1338 -11.2702 -11.2702 -11.2518 -11.2518 -11.1961 -11.1961 -11.1667 -11.1667 -9.9129 -9.9129 -9.8998 -9.8998 -9.8472 -9.8472 -9.8229 -9.8229 -9.7453 -9.7453 -9.7409 -9.7409 -9.7005 -9.7005 -9.6878 -9.6878 2.7548 2.7548 3.2699 3.2699 3.9794 3.9794 4.1657 4.1657 7.3321 7.3321 7.6610 7.6610 7.8820 7.8820 8.3338 8.3338 8.6667 8.6667 8.8881 8.8881 8.9047 8.9047 9.0582 9.0582 9.1010 9.1010 9.1202 9.1202 9.2534 9.2534 9.2835 9.2835 9.6998 9.6998 9.7551 9.7551 9.7981 9.7981 9.8509 9.8509 9.9906 9.9906 10.0739 10.0739 10.1286 10.1286 10.1649 10.1649 10.2431 10.2431 10.3690 10.3690 10.4892 10.4892 10.7508 10.7508 10.9383 10.9383 11.1247 11.1247 11.1865 11.1865 11.5393 11.5393 11.8936 11.8936 12.0935 12.0935 12.2888 12.2888 12.4404 12.4404 12.5203 12.5203 12.9480 12.9480 13.5394 13.5394 13.6635 13.6635 13.8409 13.8409 13.9467 13.9467 14.7473 14.7473 14.9566 14.9566 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 ( 6855 PWs) bands (ev): -30.1749 -30.1749 -30.1554 -30.1554 -30.1428 -30.1428 -30.1242 -30.1242 -11.3017 -11.3017 -11.2572 -11.2572 -11.2247 -11.2247 -11.1456 -11.1456 -9.9609 -9.9609 -9.9488 -9.9488 -9.8779 -9.8779 -9.8270 -9.8270 -9.7493 -9.7493 -9.7195 -9.7195 -9.6586 -9.6586 -9.6575 -9.6575 2.4963 2.4963 4.0085 4.0085 4.3314 4.3314 4.3650 4.3650 7.2189 7.2189 7.3639 7.3639 8.1338 8.1338 8.3020 8.3020 8.4173 8.4173 8.5117 8.5117 8.8343 8.8343 8.8742 8.8742 9.0063 9.0063 9.1221 9.1221 9.3796 9.3796 9.5347 9.5347 9.6206 9.6206 9.7213 9.7213 9.7802 9.7802 9.8747 9.8747 9.9042 9.9042 9.9951 9.9951 10.1121 10.1121 10.1856 10.1856 10.2008 10.2008 10.2798 10.2798 10.3216 10.3216 10.5538 10.5538 10.6365 10.6365 10.7930 10.7930 11.0947 11.0947 11.1192 11.1192 11.3893 11.3893 11.9146 11.9146 12.3483 12.3483 12.4418 12.4418 12.6277 12.6277 13.4050 13.4050 13.5089 13.5089 13.9150 13.9150 13.9950 13.9950 14.7061 14.7061 14.7449 14.7449 14.9097 14.9097 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 0.1922 ( 6832 PWs) bands (ev): -30.1714 -30.1714 -30.1627 -30.1627 -30.1357 -30.1357 -30.1274 -30.1274 -11.2940 -11.2940 -11.2746 -11.2746 -11.1986 -11.1986 -11.1619 -11.1619 -9.9558 -9.9558 -9.9477 -9.9477 -9.8688 -9.8688 -9.8394 -9.8394 -9.7440 -9.7440 -9.7256 -9.7256 -9.6608 -9.6608 -9.6587 -9.6587 2.7875 2.7875 3.4938 3.4938 4.3721 4.3721 4.3899 4.3899 7.3668 7.3668 7.8783 7.8783 7.9727 7.9727 8.1820 8.1820 8.3042 8.3042 8.5005 8.5005 8.7182 8.7182 8.7483 8.7483 9.2084 9.2084 9.3022 9.3022 9.3110 9.3110 9.5190 9.5190 9.5646 9.5646 9.6248 9.6248 9.7890 9.7890 9.8549 9.8549 9.9458 9.9458 9.9775 9.9775 10.0560 10.0560 10.1775 10.1775 10.2988 10.2988 10.3415 10.3415 10.4911 10.4911 10.5719 10.5719 10.6129 10.6129 10.7647 10.7647 11.0538 11.0538 11.3517 11.3517 11.4136 11.4136 11.5979 11.5979 11.9514 11.9514 12.1194 12.1194 12.5841 12.5841 12.9600 12.9600 13.7489 13.7489 14.0506 14.0506 14.1544 14.1544 14.4502 14.4502 14.7963 14.7963 14.9024 14.9024 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 0.2016-0.0000 ( 6843 PWs) bands (ev): -30.1669 -30.1669 -30.1508 -30.1508 -30.1476 -30.1476 -30.1320 -30.1320 -11.2784 -11.2784 -11.2413 -11.2413 -11.2235 -11.2235 -11.1690 -11.1690 -9.9172 -9.9172 -9.9146 -9.9146 -9.8424 -9.8424 -9.8393 -9.8393 -9.7678 -9.7678 -9.7367 -9.7367 -9.7195 -9.7195 -9.6913 -9.6913 2.8078 2.8078 3.5344 3.5344 4.3539 4.3539 4.3830 4.3830 7.1925 7.1925 7.4207 7.4207 7.8790 7.8790 8.4187 8.4187 8.6575 8.6575 8.7797 8.7797 8.8646 8.8646 8.9272 8.9272 9.0162 9.0162 9.0609 9.0609 9.2753 9.2753 9.3951 9.3951 9.6304 9.6304 9.7239 9.7239 9.7646 9.7646 9.8611 9.8611 9.9058 9.9058 9.9509 9.9509 10.1429 10.1429 10.1663 10.1663 10.2437 10.2437 10.3534 10.3534 10.4830 10.4830 10.5229 10.5229 10.6773 10.6773 11.0041 11.0041 11.1536 11.1536 11.5715 11.5715 11.5764 11.5764 11.6461 11.6461 12.1266 12.1266 12.3632 12.3632 12.7690 12.7690 12.9260 12.9260 13.1542 13.1542 13.4161 13.4161 14.0812 14.0812 14.2650 14.2650 14.7208 14.7208 15.0717 15.0717 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 0.1922 ( 6840 PWs) bands (ev): -30.1643 -30.1643 -30.1577 -30.1577 -30.1409 -30.1409 -30.1345 -30.1345 -11.2706 -11.2706 -11.2537 -11.2537 -11.2067 -11.2067 -11.1811 -11.1811 -9.9124 -9.9124 -9.9103 -9.9103 -9.8431 -9.8431 -9.8377 -9.8377 -9.7642 -9.7642 -9.7552 -9.7552 -9.7086 -9.7086 -9.6985 -9.6985 3.0460 3.0460 3.4800 3.4800 4.1365 4.1365 4.2644 4.2644 7.4472 7.4472 7.5541 7.5541 7.8043 7.8043 8.1309 8.1309 8.6845 8.6845 8.8312 8.8312 8.8575 8.8575 8.9613 8.9613 9.0618 9.0618 9.1594 9.1594 9.2696 9.2696 9.3625 9.3625 9.6888 9.6888 9.7405 9.7405 9.7896 9.7896 9.9016 9.9016 9.9459 9.9459 9.9822 9.9822 10.0855 10.0855 10.1364 10.1364 10.2378 10.2378 10.2867 10.2867 10.3589 10.3589 10.6276 10.6276 10.7929 10.7929 10.8464 10.8464 11.1293 11.1293 11.3421 11.3421 11.5137 11.5137 11.6995 11.6995 12.0630 12.0630 12.4770 12.4770 12.7073 12.7073 12.8631 12.8631 13.2367 13.2367 13.3958 13.3958 13.7634 13.7634 14.3036 14.3036 14.6679 14.6679 15.0919 15.0919 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 0.9205 0.9205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6830 PWs) bands (ev): -30.1667 -30.1667 -30.1593 -30.1593 -30.1351 -30.1351 -30.1280 -30.1280 -11.2948 -11.2948 -11.2775 -11.2775 -11.2156 -11.2156 -11.1858 -11.1858 -9.9661 -9.9661 -9.9607 -9.9607 -9.8501 -9.8501 -9.8269 -9.8269 -9.8089 -9.8089 -9.7829 -9.7829 -9.6618 -9.6618 -9.6602 -9.6602 3.4356 3.4356 4.2230 4.2230 4.3249 4.3249 4.3290 4.3290 7.1142 7.1142 7.5077 7.5077 7.5228 7.5228 8.0141 8.0141 8.1940 8.1940 8.7165 8.7165 8.8730 8.8730 9.1162 9.1162 9.1482 9.1482 9.2744 9.2744 9.3114 9.3114 9.5660 9.5660 9.7475 9.7475 9.7730 9.7730 9.8011 9.8011 9.9193 9.9193 9.9432 9.9432 9.9732 9.9732 9.9896 9.9896 10.0729 10.0729 10.1745 10.1745 10.2354 10.2354 10.3436 10.3436 10.3998 10.3998 10.5347 10.5347 10.6413 10.6413 10.6695 10.6695 11.0837 11.0837 11.1733 11.1733 11.2211 11.2211 11.5294 11.5294 11.6387 11.6387 12.8735 12.8735 13.1024 13.1024 13.2611 13.2611 13.7873 13.7873 14.3585 14.3585 14.4131 14.4131 14.4411 14.4411 14.8042 14.8042 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 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 0.1922 ( 6859 PWs) bands (ev): -30.1651 -30.1651 -30.1614 -30.1614 -30.1330 -30.1330 -30.1295 -30.1295 -11.2914 -11.2914 -11.2829 -11.2829 -11.2084 -11.2084 -11.1937 -11.1937 -9.9613 -9.9613 -9.9591 -9.9591 -9.8663 -9.8663 -9.8583 -9.8583 -9.7788 -9.7788 -9.7695 -9.7695 -9.6609 -9.6609 -9.6593 -9.6593 3.6214 3.6214 4.0133 4.0133 4.3172 4.3172 4.3287 4.3287 6.8012 6.8012 7.0341 7.0341 7.9862 7.9862 8.3035 8.3035 8.3918 8.3918 8.5633 8.5633 9.0008 9.0008 9.0588 9.0588 9.2454 9.2454 9.2912 9.2912 9.4620 9.4620 9.5741 9.5741 9.7201 9.7201 9.7490 9.7490 9.8232 9.8232 9.8332 9.8332 9.9408 9.9408 9.9872 9.9872 10.0448 10.0448 10.1296 10.1296 10.1513 10.1513 10.2608 10.2608 10.3479 10.3479 10.4822 10.4822 10.5506 10.5506 10.7253 10.7253 10.7616 10.7616 10.9533 10.9533 11.1112 11.1112 11.1432 11.1432 11.4265 11.4265 11.5686 11.5686 12.4451 12.4451 12.6071 12.6071 13.6131 13.6131 13.7772 13.7772 14.2521 14.2521 14.7229 14.7229 14.9615 14.9615 15.0271 15.0271 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 0.2016-0.0000 ( 6846 PWs) bands (ev): -30.1588 -30.1588 -30.1515 -30.1515 -30.1430 -30.1430 -30.1358 -30.1358 -11.2708 -11.2708 -11.2505 -11.2505 -11.2311 -11.2311 -11.2046 -11.2046 -9.9255 -9.9255 -9.9119 -9.9119 -9.8549 -9.8549 -9.8225 -9.8225 -9.8124 -9.8124 -9.7851 -9.7851 -9.7202 -9.7202 -9.7136 -9.7136 3.6187 3.6187 3.9941 3.9941 4.3383 4.3383 4.3619 4.3619 7.2982 7.2982 7.3597 7.3597 7.4702 7.4702 7.8254 7.8254 8.5621 8.5621 8.9147 8.9147 8.9426 8.9426 9.1258 9.1258 9.1688 9.1688 9.1970 9.1970 9.2455 9.2455 9.3184 9.3184 9.7388 9.7388 9.7785 9.7785 9.8460 9.8460 9.8695 9.8695 9.9428 9.9428 9.9608 9.9608 10.0197 10.0197 10.0778 10.0778 10.1462 10.1462 10.2137 10.2137 10.3183 10.3183 10.4390 10.4390 10.5104 10.5104 10.5883 10.5883 10.7714 10.7714 10.9140 10.9140 11.3623 11.3623 11.5116 11.5116 11.6278 11.6278 11.7906 11.7906 12.6028 12.6028 12.6633 12.6633 12.8498 12.8498 13.1283 13.1283 14.4325 14.4325 14.7506 14.7506 15.0663 15.0663 15.5101 15.5101 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 0.9996 0.9996 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 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 0.2016 0.1922 ( 6826 PWs) bands (ev): -30.1574 -30.1574 -30.1540 -30.1540 -30.1405 -30.1405 -30.1372 -30.1372 -11.2674 -11.2674 -11.2581 -11.2581 -11.2232 -11.2232 -11.2107 -11.2107 -9.9242 -9.9242 -9.9187 -9.9187 -9.8539 -9.8539 -9.8472 -9.8472 -9.7881 -9.7881 -9.7840 -9.7840 -9.7139 -9.7139 -9.7120 -9.7120 3.7558 3.7558 3.9672 3.9672 4.2890 4.2890 4.3159 4.3159 6.9881 6.9881 7.0893 7.0893 7.5449 7.5449 7.7455 7.7455 8.7916 8.7916 8.9733 8.9733 9.0666 9.0666 9.1078 9.1078 9.2168 9.2168 9.2726 9.2726 9.4150 9.4150 9.4326 9.4326 9.7306 9.7306 9.7912 9.7912 9.8449 9.8449 9.8758 9.8758 9.9245 9.9245 9.9813 9.9813 10.0112 10.0112 10.0444 10.0444 10.1092 10.1092 10.1721 10.1721 10.2935 10.2935 10.3811 10.3811 10.6505 10.6505 10.7468 10.7468 10.8859 10.8859 10.9547 10.9547 11.2700 11.2700 11.3852 11.3852 11.7124 11.7124 11.9066 11.9066 12.5233 12.5233 12.6501 12.6501 12.9136 12.9136 13.1123 13.1123 14.6875 14.6875 14.7749 14.7749 15.0878 15.0878 15.1491 15.1491 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 0.8172 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016-0.0000 ( 6843 PWs) bands (ev): -30.1669 -30.1669 -30.1508 -30.1508 -30.1476 -30.1476 -30.1320 -30.1320 -11.2784 -11.2784 -11.2413 -11.2413 -11.2235 -11.2235 -11.1690 -11.1690 -9.9172 -9.9172 -9.9146 -9.9146 -9.8424 -9.8424 -9.8393 -9.8393 -9.7678 -9.7678 -9.7367 -9.7367 -9.7195 -9.7195 -9.6913 -9.6913 2.8078 2.8078 3.5344 3.5344 4.3539 4.3539 4.3830 4.3830 7.1925 7.1925 7.4207 7.4207 7.8790 7.8790 8.4187 8.4187 8.6575 8.6575 8.7797 8.7797 8.8646 8.8646 8.9272 8.9272 9.0162 9.0162 9.0609 9.0609 9.2753 9.2753 9.3951 9.3951 9.6304 9.6304 9.7239 9.7239 9.7646 9.7646 9.8611 9.8611 9.9058 9.9058 9.9509 9.9509 10.1429 10.1429 10.1663 10.1663 10.2437 10.2437 10.3534 10.3534 10.4830 10.4830 10.5229 10.5229 10.6773 10.6773 11.0041 11.0041 11.1536 11.1536 11.5715 11.5715 11.5764 11.5764 11.6461 11.6461 12.1266 12.1266 12.3632 12.3632 12.7690 12.7690 12.9260 12.9260 13.1542 13.1542 13.4161 13.4161 14.0812 14.0812 14.2650 14.2650 14.7208 14.7208 15.0717 15.0717 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016-0.1922 ( 6840 PWs) bands (ev): -30.1643 -30.1643 -30.1577 -30.1577 -30.1409 -30.1409 -30.1345 -30.1345 -11.2706 -11.2706 -11.2537 -11.2537 -11.2067 -11.2067 -11.1811 -11.1811 -9.9124 -9.9124 -9.9103 -9.9103 -9.8431 -9.8431 -9.8377 -9.8377 -9.7642 -9.7642 -9.7552 -9.7552 -9.7086 -9.7086 -9.6985 -9.6985 3.0460 3.0460 3.4800 3.4800 4.1365 4.1365 4.2644 4.2644 7.4472 7.4472 7.5541 7.5541 7.8043 7.8043 8.1309 8.1309 8.6845 8.6845 8.8312 8.8312 8.8575 8.8575 8.9613 8.9613 9.0618 9.0618 9.1594 9.1594 9.2696 9.2696 9.3625 9.3625 9.6888 9.6888 9.7405 9.7405 9.7896 9.7896 9.9016 9.9016 9.9459 9.9459 9.9822 9.9822 10.0855 10.0855 10.1364 10.1364 10.2378 10.2378 10.2867 10.2867 10.3589 10.3589 10.6276 10.6276 10.7929 10.7929 10.8464 10.8464 11.1293 11.1293 11.3421 11.3421 11.5137 11.5137 11.6995 11.6995 12.0630 12.0630 12.4770 12.4770 12.7073 12.7073 12.8631 12.8631 13.2367 13.2367 13.3958 13.3958 13.7634 13.7634 14.3036 14.3036 14.6679 14.6679 15.0919 15.0919 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 0.9205 0.9205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 0.0000 ( 6846 PWs) bands (ev): -30.1588 -30.1588 -30.1515 -30.1515 -30.1430 -30.1430 -30.1358 -30.1358 -11.2708 -11.2708 -11.2505 -11.2505 -11.2311 -11.2311 -11.2046 -11.2046 -9.9255 -9.9255 -9.9119 -9.9119 -9.8549 -9.8549 -9.8225 -9.8225 -9.8124 -9.8124 -9.7851 -9.7851 -9.7202 -9.7202 -9.7136 -9.7136 3.6187 3.6187 3.9941 3.9941 4.3383 4.3383 4.3619 4.3619 7.2982 7.2982 7.3597 7.3597 7.4702 7.4702 7.8254 7.8254 8.5621 8.5621 8.9147 8.9147 8.9426 8.9426 9.1258 9.1258 9.1688 9.1688 9.1970 9.1970 9.2455 9.2455 9.3184 9.3184 9.7388 9.7388 9.7785 9.7785 9.8460 9.8460 9.8695 9.8695 9.9428 9.9428 9.9608 9.9608 10.0197 10.0197 10.0778 10.0778 10.1462 10.1462 10.2137 10.2137 10.3183 10.3183 10.4390 10.4390 10.5104 10.5104 10.5883 10.5883 10.7714 10.7714 10.9140 10.9140 11.3623 11.3623 11.5116 11.5116 11.6278 11.6278 11.7906 11.7906 12.6028 12.6028 12.6633 12.6633 12.8498 12.8498 13.1283 13.1283 14.4325 14.4325 14.7506 14.7506 15.0663 15.0663 15.5101 15.5102 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 0.9996 0.9996 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 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 0.2016-0.1922 ( 6826 PWs) bands (ev): -30.1574 -30.1574 -30.1540 -30.1540 -30.1405 -30.1405 -30.1372 -30.1372 -11.2674 -11.2674 -11.2581 -11.2581 -11.2232 -11.2232 -11.2107 -11.2107 -9.9242 -9.9242 -9.9187 -9.9187 -9.8539 -9.8539 -9.8472 -9.8472 -9.7881 -9.7881 -9.7840 -9.7840 -9.7139 -9.7139 -9.7120 -9.7120 3.7558 3.7558 3.9672 3.9672 4.2890 4.2890 4.3159 4.3159 6.9881 6.9881 7.0893 7.0893 7.5449 7.5449 7.7455 7.7455 8.7916 8.7916 8.9733 8.9733 9.0666 9.0666 9.1078 9.1078 9.2168 9.2168 9.2726 9.2726 9.4150 9.4150 9.4326 9.4326 9.7306 9.7306 9.7912 9.7912 9.8449 9.8449 9.8758 9.8758 9.9245 9.9245 9.9813 9.9813 10.0112 10.0112 10.0444 10.0444 10.1092 10.1092 10.1721 10.1721 10.2935 10.2935 10.3811 10.3811 10.6505 10.6505 10.7468 10.7468 10.8859 10.8859 10.9547 10.9547 11.2700 11.2700 11.3852 11.3852 11.7124 11.7124 11.9066 11.9066 12.5233 12.5233 12.6501 12.6501 12.9136 12.9136 13.1123 13.1123 14.6875 14.6875 14.7749 14.7749 15.0878 15.0878 15.1491 15.1491 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 0.8172 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.7328 ev ! total energy = -782.68430411 Ry Harris-Foulkes estimate = -782.68430412 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.46272556 Ry hartree contribution = 157.90283864 Ry xc contribution = -263.73617897 Ry ewald contribution = -529.38794073 Ry smearing contrib. (-TS) = -0.00029750 Ry convergence has been achieved in 13 iterations Writing output data file YSiNi.save init_run : 3.53s CPU 3.68s WALL ( 1 calls) electrons : 93.47s CPU 94.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 3.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 79.41s CPU 80.37s WALL ( 13 calls) sum_band : 11.94s CPU 12.17s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.04s WALL ( 14 calls) newd : 2.12s CPU 2.13s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 432 calls) cegterg : 76.91s CPU 77.76s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.98s CPU 3.00s WALL ( 208 calls) addusdens : 0.73s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 44.74s CPU 45.56s WALL ( 858 calls) s_psi : 7.24s CPU 7.25s WALL ( 858 calls) g_psi : 0.02s CPU 0.05s WALL ( 634 calls) cdiaghg : 20.68s CPU 20.69s WALL ( 842 calls) cegterg:over : 2.87s CPU 2.90s WALL ( 634 calls) cegterg:upda : 1.67s CPU 1.68s WALL ( 634 calls) cegterg:last : 0.93s CPU 0.87s WALL ( 224 calls) cdiaghg:chol : 0.98s CPU 0.98s WALL ( 842 calls) cdiaghg:inve : 0.72s CPU 0.70s WALL ( 842 calls) cdiaghg:para : 1.45s CPU 1.46s WALL ( 1684 calls) Called by h_psi: h_psi:vloc : 33.15s CPU 33.92s WALL ( 858 calls) h_psi:vnl : 11.49s CPU 11.55s WALL ( 858 calls) add_vuspsi : 6.35s CPU 6.36s WALL ( 858 calls) General routines calbec : 7.00s CPU 7.07s WALL ( 1066 calls) fft : 0.10s CPU 0.12s WALL ( 418 calls) ffts : 0.03s CPU 0.02s WALL ( 108 calls) fftw : 37.92s CPU 38.88s WALL ( 322748 calls) interpolate : 0.06s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 26.82s CPU 27.89s WALL ( 323274 calls) PWSCF : 1m42.96s CPU 1m46.02s WALL This run was terminated on: 7:47:36 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=