Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:49:39 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 1383 715 105 Max 30 20 6 1390 746 114 Sum 2131 1385 389 99837 52413 7815 bravais-lattice index = 14 lattice parameter (alat) = 7.9425 a.u. unit-cell volume = 1426.1124 (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 = 42.0000 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)= 7.942518 celldm(2)= 1.641685 celldm(3)= 1.733762 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 1.641685 0.000000 ) a(3) = ( 0.000000 0.000000 1.733762 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.609130 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576781 ) 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 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. # 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 Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( -0.8208423 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8668808 ) 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 ) ( -0.8208423 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8668808 ) 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 0.1922602), wk = 0.0444444 k( 3) = ( 0.0000000 0.2030435 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2030435 0.1922602), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1922602), wk = 0.0888889 k( 7) = ( 0.2000000 0.2030435 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.2030435 0.1922602), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1922602), wk = 0.0888889 k( 11) = ( 0.4000000 0.2030435 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.2030435 0.1922602), wk = 0.0888889 k( 13) = ( -0.2000000 0.2030435 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.2030435 -0.1922602), wk = 0.0888889 k( 15) = ( -0.4000000 0.2030435 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.2030435 -0.1922602), 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: 99837 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 52413 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 186, 120) NL pseudopotentials 0.47 Mb ( 93, 328) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1390) G-vector shells 0.01 Mb ( 710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 186, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.20 Mb ( 328, 2, 120) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.97992, renormalised to 100.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -781.89749325 Ry Harris-Foulkes estimate = -784.48559694 Ry estimated scf accuracy < 3.01366028 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 6.2 total cpu time spent up to now is 23.3 secs total energy = -771.40277692 Ry Harris-Foulkes estimate = -799.36878718 Ry estimated scf accuracy < 199.51590321 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 4.1 total cpu time spent up to now is 33.7 secs total energy = -784.18213392 Ry Harris-Foulkes estimate = -784.22523043 Ry estimated scf accuracy < 0.47622321 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.6 secs total energy = -784.11662514 Ry Harris-Foulkes estimate = -784.18723628 Ry estimated scf accuracy < 0.37190780 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -784.12479214 Ry Harris-Foulkes estimate = -784.13610985 Ry estimated scf accuracy < 0.03885931 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 4.6 total cpu time spent up to now is 52.3 secs total energy = -784.13492150 Ry Harris-Foulkes estimate = -784.13525527 Ry estimated scf accuracy < 0.00078607 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-07, avg # of iterations = 3.8 total cpu time spent up to now is 60.8 secs total energy = -784.13500904 Ry Harris-Foulkes estimate = -784.13536454 Ry estimated scf accuracy < 0.00068665 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 68.0 secs total energy = -784.13512576 Ry Harris-Foulkes estimate = -784.13513121 Ry estimated scf accuracy < 0.00002049 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 2.6 total cpu time spent up to now is 74.9 secs total energy = -784.13512888 Ry Harris-Foulkes estimate = -784.13512963 Ry estimated scf accuracy < 0.00000250 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.7 secs total energy = -784.13512941 Ry Harris-Foulkes estimate = -784.13512942 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 4.0 total cpu time spent up to now is 91.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6583 PWs) bands (ev): -30.5396 -30.5396 -30.5218 -30.5218 -30.5076 -30.5076 -30.4909 -30.4909 -11.6518 -11.6518 -11.6115 -11.6115 -11.5717 -11.5717 -11.4914 -11.4914 -10.3146 -10.3146 -10.2843 -10.2843 -10.2371 -10.2371 -10.1524 -10.1524 -10.0838 -10.0838 -10.0382 -10.0382 -10.0308 -10.0308 -10.0200 -10.0200 1.3439 1.3439 2.9784 2.9784 3.1143 3.1143 3.3321 3.3321 6.6199 6.6199 7.1911 7.1911 8.1309 8.1309 8.2205 8.2205 8.2606 8.2606 8.3361 8.3361 8.9067 8.9067 8.9320 8.9320 8.9735 8.9735 9.0557 9.0557 9.1269 9.1269 9.2537 9.2537 9.5229 9.5229 9.6248 9.6248 9.6703 9.6703 9.7914 9.7914 9.8273 9.8273 9.8806 9.8806 9.9988 9.9988 10.0071 10.0071 10.0825 10.0825 10.1202 10.1202 10.2278 10.2278 10.6581 10.6581 10.6894 10.6894 10.8856 10.8856 10.9938 10.9938 11.0499 11.0499 11.5161 11.5161 12.1786 12.1786 12.3021 12.3021 13.0801 13.0801 13.2264 13.2264 13.4183 13.4183 13.4613 13.4613 13.6980 13.6980 13.9473 13.9473 13.9559 13.9559 14.1070 14.1070 14.2452 14.2452 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 0.9230 0.9230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 6536 PWs) bands (ev): -30.5362 -30.5362 -30.5281 -30.5281 -30.5016 -30.5016 -30.4939 -30.4939 -11.6441 -11.6441 -11.6262 -11.6262 -11.5463 -11.5463 -11.5083 -11.5083 -10.3072 -10.3072 -10.2927 -10.2927 -10.2104 -10.2104 -10.1651 -10.1651 -10.0819 -10.0819 -10.0557 -10.0557 -10.0287 -10.0287 -10.0236 -10.0236 1.6431 1.6431 2.3725 2.3725 3.2920 3.2920 3.3279 3.3279 6.8697 6.8697 7.6864 7.6864 7.9365 7.9365 8.0885 8.0885 8.2362 8.2362 8.3872 8.3872 8.7282 8.7282 8.7445 8.7445 9.0331 9.0331 9.0862 9.0862 9.1412 9.1412 9.2225 9.2225 9.5946 9.5946 9.6719 9.6719 9.6916 9.6916 9.7501 9.7501 9.8194 9.8194 9.8640 9.8640 10.0022 10.0022 10.0906 10.0906 10.1181 10.1181 10.2098 10.2098 10.3101 10.3101 10.6451 10.6451 10.6914 10.6914 10.8305 10.8305 11.0614 11.0614 11.2350 11.2350 11.5398 11.5398 11.7946 11.7946 12.0516 12.0516 12.1401 12.1401 12.2770 12.2770 12.5014 12.5014 13.7327 13.7327 13.9209 13.9209 14.0905 14.0905 14.1555 14.1555 14.2507 14.2508 14.7013 14.7013 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 0.6773 0.6773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2030-0.0000 ( 6557 PWs) bands (ev): -30.5316 -30.5316 -30.5156 -30.5156 -30.5141 -30.5141 -30.4986 -30.4986 -11.6275 -11.6275 -11.5892 -11.5892 -11.5751 -11.5751 -11.5168 -11.5168 -10.2679 -10.2679 -10.2462 -10.2462 -10.2094 -10.2094 -10.1656 -10.1656 -10.1042 -10.1042 -10.0883 -10.0883 -10.0693 -10.0693 -10.0410 -10.0410 1.6771 1.6771 2.4690 2.4690 3.1786 3.1786 3.2827 3.2827 6.6923 6.6923 7.1765 7.1765 7.9405 7.9405 8.4038 8.4038 8.4634 8.4634 8.6950 8.6950 8.7330 8.7330 8.8158 8.8158 8.9849 8.9849 9.0106 9.0106 9.1866 9.1866 9.2988 9.2988 9.4911 9.4911 9.5679 9.5679 9.6791 9.6791 9.7025 9.7025 9.8698 9.8698 9.9155 9.9155 10.0411 10.0411 10.0886 10.0886 10.1192 10.1192 10.1374 10.1374 10.3574 10.3574 10.4151 10.4151 10.6496 10.6496 10.9469 10.9469 11.4907 11.4907 11.6988 11.6988 11.7196 11.7196 12.1936 12.1936 12.3618 12.3618 12.6787 12.6787 12.7137 12.7137 12.9162 12.9162 12.9703 12.9703 13.4094 13.4094 13.5296 13.5296 13.6881 13.6881 14.2339 14.2339 14.3441 14.3441 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 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2030 0.1923 ( 6557 PWs) bands (ev): -30.5290 -30.5290 -30.5227 -30.5227 -30.5072 -30.5072 -30.5011 -30.5011 -11.6190 -11.6190 -11.6017 -11.6017 -11.5569 -11.5569 -11.5295 -11.5295 -10.2587 -10.2587 -10.2461 -10.2461 -10.1951 -10.1951 -10.1681 -10.1681 -10.1064 -10.1064 -10.1027 -10.1027 -10.0662 -10.0662 -10.0529 -10.0529 1.9245 1.9245 2.3982 2.3982 2.9946 2.9946 3.1510 3.1510 7.1015 7.1015 7.4146 7.4146 7.6497 7.6497 8.1472 8.1472 8.5226 8.5226 8.7260 8.7260 8.7620 8.7620 8.9364 8.9364 8.9584 8.9584 8.9797 8.9797 9.1216 9.1216 9.1540 9.1540 9.6197 9.6197 9.6626 9.6626 9.7206 9.7206 9.7594 9.7594 9.9012 9.9012 9.9609 9.9609 10.0078 10.0078 10.0413 10.0413 10.1137 10.1137 10.2407 10.2407 10.3785 10.3785 10.6060 10.6060 10.7520 10.7520 10.9422 10.9422 10.9608 10.9608 11.3118 11.3118 11.6461 11.6461 11.9459 11.9459 12.0576 12.0576 12.2422 12.2422 12.3695 12.3695 12.8356 12.8356 13.3045 13.3045 13.5829 13.5829 13.6680 13.6680 13.8841 13.8841 14.5800 14.5800 14.6962 14.6962 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6550 PWs) bands (ev): -30.5366 -30.5366 -30.5223 -30.5223 -30.5050 -30.5050 -30.4914 -30.4914 -11.6510 -11.6510 -11.6181 -11.6181 -11.5718 -11.5718 -11.5075 -11.5075 -10.3096 -10.3096 -10.2977 -10.2977 -10.2255 -10.2255 -10.1639 -10.1639 -10.1116 -10.1116 -10.0744 -10.0744 -10.0257 -10.0257 -10.0219 -10.0219 1.6859 1.6859 3.0556 3.0556 3.2606 3.2606 3.3093 3.3093 6.9863 6.9863 7.1076 7.1076 7.9808 7.9808 8.0623 8.0623 8.2306 8.2306 8.3613 8.3613 8.6458 8.6458 8.7474 8.7474 8.8841 8.8841 8.9872 8.9872 9.2967 9.2967 9.3958 9.3958 9.5578 9.5578 9.6462 9.6462 9.7065 9.7065 9.7791 9.7791 9.8059 9.8059 9.9056 9.9056 10.0109 10.0109 10.0456 10.0456 10.0760 10.0760 10.1528 10.1528 10.1934 10.1934 10.3785 10.3785 10.4686 10.4686 10.6330 10.6330 10.8591 10.8591 10.9282 10.9282 11.1589 11.1589 11.6942 11.6942 12.1517 12.1517 12.2870 12.2870 12.3932 12.3932 13.2628 13.2628 13.4709 13.4709 13.8259 13.8259 13.8542 13.8542 14.3293 14.3293 14.4412 14.4412 14.7739 14.7739 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 0.1923 ( 6556 PWs) bands (ev): -30.5338 -30.5338 -30.5271 -30.5271 -30.5004 -30.5004 -30.4940 -30.4940 -11.6446 -11.6446 -11.6295 -11.6295 -11.5525 -11.5525 -11.5217 -11.5217 -10.3059 -10.3059 -10.2990 -10.2990 -10.2119 -10.2119 -10.1785 -10.1785 -10.1037 -10.1037 -10.0821 -10.0821 -10.0269 -10.0269 -10.0236 -10.0236 1.9550 1.9550 2.5964 2.5964 3.3127 3.3127 3.3204 3.3204 7.1897 7.1897 7.5749 7.5749 7.8057 7.8057 7.9934 7.9934 8.1101 8.1101 8.3241 8.3241 8.5449 8.5449 8.5748 8.5748 9.1067 9.1067 9.1661 9.1661 9.1872 9.1872 9.4128 9.4128 9.4866 9.4866 9.5569 9.5569 9.7106 9.7106 9.7616 9.7616 9.8410 9.8410 9.8725 9.8725 9.9357 9.9357 10.0661 10.0661 10.1685 10.1685 10.2007 10.2007 10.3289 10.3289 10.4036 10.4036 10.4695 10.4695 10.5732 10.5732 10.8706 10.8706 11.1245 11.1245 11.2039 11.2039 11.3591 11.3591 11.7405 11.7405 11.9418 11.9418 12.3549 12.3549 12.7584 12.7584 13.7372 13.7372 13.9464 13.9464 14.0046 14.0046 14.2837 14.2837 14.6614 14.6614 14.7713 14.7714 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 0.2030-0.0000 ( 6545 PWs) bands (ev): -30.5287 -30.5287 -30.5146 -30.5146 -30.5130 -30.5130 -30.4992 -30.4992 -11.6269 -11.6269 -11.5905 -11.5905 -11.5828 -11.5828 -11.5306 -11.5306 -10.2605 -10.2605 -10.2576 -10.2576 -10.1960 -10.1960 -10.1829 -10.1829 -10.1241 -10.1241 -10.1005 -10.1005 -10.0823 -10.0823 -10.0565 -10.0565 1.9745 1.9745 2.6361 2.6361 3.2854 3.2854 3.3222 3.3222 6.9816 6.9816 7.1969 7.1969 7.6405 7.6405 8.2056 8.2056 8.4887 8.4887 8.6256 8.6256 8.6885 8.6885 8.7841 8.7841 8.8810 8.8810 8.9195 8.9195 9.1326 9.1326 9.2272 9.2272 9.5713 9.5713 9.6446 9.6446 9.6830 9.6830 9.7800 9.7800 9.8138 9.8138 9.8558 9.8558 10.0279 10.0279 10.0561 10.0561 10.1027 10.1027 10.2191 10.2191 10.3452 10.3452 10.3664 10.3664 10.5209 10.5209 10.8581 10.8581 10.9275 10.9275 11.3981 11.3981 11.4224 11.4224 11.4406 11.4406 11.9371 11.9371 12.1478 12.1478 12.6165 12.6165 12.8441 12.8441 13.0373 13.0373 13.3198 13.3198 13.8188 13.8188 14.1250 14.1250 14.4990 14.4990 14.7756 14.7756 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2030 0.1923 ( 6542 PWs) bands (ev): -30.5265 -30.5265 -30.5208 -30.5208 -30.5068 -30.5068 -30.5013 -30.5013 -11.6200 -11.6200 -11.6045 -11.6045 -11.5647 -11.5647 -11.5414 -11.5414 -10.2579 -10.2579 -10.2547 -10.2547 -10.1922 -10.1922 -10.1810 -10.1810 -10.1219 -10.1219 -10.1161 -10.1161 -10.0738 -10.0738 -10.0641 -10.0641 2.1908 2.1908 2.5838 2.5838 3.1198 3.1198 3.2235 3.2235 7.2295 7.2295 7.3104 7.3104 7.5511 7.5511 7.8862 7.8862 8.5348 8.5348 8.6815 8.6815 8.7049 8.7049 8.7954 8.7954 8.9409 8.9409 9.0267 9.0267 9.1342 9.1342 9.2130 9.2130 9.6133 9.6133 9.6601 9.6601 9.7043 9.7043 9.8056 9.8056 9.8443 9.8443 9.8925 9.8925 9.9590 9.9590 10.0172 10.0172 10.1208 10.1208 10.1569 10.1569 10.2347 10.2347 10.4810 10.4810 10.6291 10.6291 10.6950 10.6950 10.9133 10.9133 11.1317 11.1317 11.3013 11.3013 11.5003 11.5003 11.9011 11.9011 12.2942 12.2942 12.5382 12.5382 12.7007 12.7007 13.1341 13.1341 13.2730 13.2730 13.6557 13.6557 14.1598 14.1598 14.5198 14.5198 14.9285 14.9285 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 0.9746 0.9746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6574 PWs) bands (ev): -30.5303 -30.5303 -30.5248 -30.5248 -30.4992 -30.4992 -30.4940 -30.4940 -11.6461 -11.6461 -11.6333 -11.6333 -11.5657 -11.5657 -11.5415 -11.5415 -10.3109 -10.3109 -10.3087 -10.3087 -10.2053 -10.2053 -10.1677 -10.1677 -10.1633 -10.1633 -10.1270 -10.1270 -10.0286 -10.0286 -10.0256 -10.0256 2.5412 2.5412 3.1878 3.1878 3.2620 3.2620 3.2811 3.2811 6.9409 6.9409 7.2544 7.2544 7.3717 7.3717 7.6890 7.6890 7.9840 7.9840 8.6145 8.6145 8.6559 8.6559 8.9119 8.9119 9.0223 9.0223 9.1400 9.1400 9.1661 9.1661 9.4536 9.4536 9.6409 9.6409 9.7038 9.7038 9.7086 9.7086 9.8411 9.8411 9.8665 9.8665 9.8954 9.8954 9.9123 9.9123 9.9671 9.9671 10.0512 10.0512 10.1031 10.1031 10.1952 10.1952 10.2706 10.2706 10.3929 10.3929 10.4572 10.4572 10.4722 10.4722 10.8826 10.8826 10.9417 10.9417 10.9917 10.9917 11.3056 11.3056 11.4459 11.4459 12.7056 12.7056 13.1265 13.1265 13.2481 13.2481 13.5647 13.5647 14.1443 14.1443 14.2498 14.2498 14.3443 14.3443 14.5594 14.5594 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 6564 PWs) bands (ev): -30.5291 -30.5291 -30.5264 -30.5264 -30.4977 -30.4977 -30.4951 -30.4951 -11.6435 -11.6435 -11.6372 -11.6372 -11.5601 -11.5601 -11.5480 -11.5480 -10.3088 -10.3088 -10.3079 -10.3079 -10.2132 -10.2132 -10.2013 -10.2013 -10.1310 -10.1310 -10.1196 -10.1196 -10.0270 -10.0270 -10.0247 -10.0247 2.6986 2.6986 3.0178 3.0178 3.2610 3.2610 3.2799 3.2799 6.5707 6.5707 6.7933 6.7933 7.7838 7.7838 8.0748 8.0748 8.2008 8.2008 8.4493 8.4493 8.8626 8.8626 8.8807 8.8807 9.0773 9.0773 9.1670 9.1670 9.3501 9.3501 9.4594 9.4594 9.6240 9.6240 9.6641 9.6641 9.7261 9.7261 9.7478 9.7478 9.8472 9.8472 9.8881 9.8881 9.9552 9.9552 10.0206 10.0206 10.0395 10.0395 10.1280 10.1280 10.2169 10.2169 10.3207 10.3207 10.3880 10.3880 10.5038 10.5038 10.5470 10.5470 10.7784 10.7784 10.9005 10.9005 10.9234 10.9234 11.2123 11.2123 11.3786 11.3786 12.2366 12.2366 12.4460 12.4460 13.5733 13.5733 13.6750 13.6750 14.1630 14.1630 14.5571 14.5571 14.7080 14.7080 14.7817 14.7817 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 0.2030-0.0000 ( 6550 PWs) bands (ev): -30.5225 -30.5225 -30.5171 -30.5171 -30.5070 -30.5070 -30.5017 -30.5017 -11.6216 -11.6216 -11.6061 -11.6061 -11.5814 -11.5814 -11.5601 -11.5601 -10.2673 -10.2673 -10.2592 -10.2592 -10.1923 -10.1923 -10.1776 -10.1776 -10.1603 -10.1603 -10.1454 -10.1454 -10.0846 -10.0846 -10.0793 -10.0793 2.6973 2.6973 3.0088 3.0088 3.2807 3.2807 3.2978 3.2978 7.1075 7.1075 7.1414 7.1414 7.2537 7.2537 7.5426 7.5426 8.3140 8.3140 8.7622 8.7622 8.7987 8.7987 8.9404 8.9404 9.0160 9.0160 9.0259 9.0259 9.0885 9.0885 9.1705 9.1705 9.6661 9.6661 9.6964 9.6964 9.7567 9.7567 9.7805 9.7805 9.8523 9.8523 9.8778 9.8778 9.9120 9.9120 9.9696 9.9696 10.0396 10.0396 10.1048 10.1048 10.1805 10.1805 10.2860 10.2860 10.3590 10.3590 10.4225 10.4225 10.5886 10.5886 10.7320 10.7320 11.2168 11.2168 11.3353 11.3353 11.4555 11.4555 11.6512 11.6512 12.5170 12.5170 12.5540 12.5540 12.7479 12.7479 12.9903 12.9903 14.2168 14.2168 14.4508 14.4508 14.9404 14.9404 15.2927 15.2927 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 0.9990 0.9990 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.2030 0.1923 ( 6564 PWs) bands (ev): -30.5214 -30.5214 -30.5188 -30.5188 -30.5053 -30.5053 -30.5028 -30.5028 -11.6188 -11.6188 -11.6114 -11.6114 -11.5757 -11.5757 -11.5654 -11.5654 -10.2673 -10.2673 -10.2642 -10.2642 -10.1963 -10.1963 -10.1946 -10.1946 -10.1424 -10.1424 -10.1413 -10.1413 -10.0791 -10.0791 -10.0777 -10.0777 2.8131 2.8131 2.9889 2.9889 3.2333 3.2333 3.2639 3.2639 6.7649 6.7649 6.8611 6.8611 7.3091 7.3091 7.4742 7.4742 8.6363 8.6363 8.8263 8.8263 8.9176 8.9176 8.9613 8.9613 9.0767 9.0767 9.1283 9.1283 9.2696 9.2696 9.2967 9.2967 9.6459 9.6459 9.7036 9.7036 9.7631 9.7631 9.7879 9.7879 9.8284 9.8284 9.8875 9.8875 9.9124 9.9124 9.9426 9.9426 9.9985 9.9985 10.0679 10.0679 10.1709 10.1709 10.2448 10.2448 10.4617 10.4617 10.5407 10.5407 10.6912 10.6912 10.7468 10.7468 11.1148 11.1148 11.2268 11.2268 11.5502 11.5502 11.7488 11.7488 12.3708 12.3708 12.4746 12.4746 12.7959 12.7959 12.9921 12.9921 14.5069 14.5069 14.5939 14.5939 14.9385 14.9385 14.9667 14.9667 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 0.4940 0.4940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2030-0.0000 ( 6545 PWs) bands (ev): -30.5287 -30.5287 -30.5146 -30.5146 -30.5130 -30.5130 -30.4992 -30.4992 -11.6269 -11.6269 -11.5905 -11.5905 -11.5828 -11.5828 -11.5306 -11.5306 -10.2605 -10.2605 -10.2576 -10.2576 -10.1960 -10.1960 -10.1829 -10.1829 -10.1241 -10.1241 -10.1005 -10.1005 -10.0823 -10.0823 -10.0565 -10.0565 1.9745 1.9745 2.6361 2.6361 3.2854 3.2854 3.3222 3.3222 6.9816 6.9816 7.1969 7.1969 7.6405 7.6405 8.2056 8.2056 8.4887 8.4887 8.6256 8.6256 8.6885 8.6885 8.7841 8.7841 8.8810 8.8810 8.9195 8.9195 9.1326 9.1326 9.2272 9.2272 9.5713 9.5713 9.6446 9.6446 9.6830 9.6830 9.7800 9.7800 9.8138 9.8138 9.8558 9.8558 10.0279 10.0279 10.0561 10.0561 10.1027 10.1027 10.2191 10.2191 10.3452 10.3452 10.3664 10.3664 10.5209 10.5209 10.8581 10.8581 10.9275 10.9275 11.3981 11.3981 11.4224 11.4224 11.4406 11.4406 11.9371 11.9371 12.1478 12.1478 12.6165 12.6165 12.8441 12.8441 13.0373 13.0373 13.3198 13.3198 13.8188 13.8188 14.1250 14.1250 14.4990 14.4990 14.7756 14.7757 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2030-0.1923 ( 6542 PWs) bands (ev): -30.5265 -30.5265 -30.5208 -30.5208 -30.5068 -30.5068 -30.5013 -30.5013 -11.6200 -11.6200 -11.6045 -11.6045 -11.5647 -11.5647 -11.5414 -11.5414 -10.2579 -10.2579 -10.2547 -10.2547 -10.1922 -10.1922 -10.1810 -10.1810 -10.1219 -10.1219 -10.1161 -10.1161 -10.0738 -10.0738 -10.0641 -10.0641 2.1908 2.1908 2.5838 2.5838 3.1198 3.1198 3.2235 3.2235 7.2295 7.2295 7.3104 7.3104 7.5511 7.5511 7.8862 7.8862 8.5348 8.5348 8.6815 8.6815 8.7049 8.7049 8.7954 8.7954 8.9409 8.9409 9.0267 9.0267 9.1342 9.1342 9.2130 9.2130 9.6133 9.6133 9.6601 9.6601 9.7043 9.7043 9.8056 9.8056 9.8443 9.8443 9.8925 9.8925 9.9590 9.9590 10.0172 10.0172 10.1208 10.1208 10.1569 10.1569 10.2347 10.2347 10.4810 10.4810 10.6291 10.6291 10.6950 10.6950 10.9133 10.9133 11.1317 11.1317 11.3013 11.3013 11.5003 11.5003 11.9011 11.9011 12.2942 12.2942 12.5382 12.5382 12.7007 12.7007 13.1341 13.1341 13.2730 13.2730 13.6557 13.6557 14.1598 14.1598 14.5198 14.5198 14.9285 14.9285 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 0.9746 0.9746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2030 0.0000 ( 6550 PWs) bands (ev): -30.5225 -30.5225 -30.5171 -30.5171 -30.5070 -30.5070 -30.5017 -30.5017 -11.6216 -11.6216 -11.6061 -11.6061 -11.5814 -11.5814 -11.5601 -11.5601 -10.2673 -10.2673 -10.2592 -10.2592 -10.1923 -10.1923 -10.1776 -10.1776 -10.1603 -10.1603 -10.1454 -10.1454 -10.0846 -10.0846 -10.0793 -10.0793 2.6973 2.6973 3.0088 3.0088 3.2807 3.2807 3.2978 3.2978 7.1075 7.1075 7.1414 7.1414 7.2537 7.2537 7.5426 7.5426 8.3140 8.3140 8.7622 8.7622 8.7987 8.7987 8.9404 8.9404 9.0160 9.0160 9.0259 9.0259 9.0885 9.0885 9.1705 9.1705 9.6661 9.6661 9.6964 9.6964 9.7567 9.7567 9.7805 9.7805 9.8523 9.8523 9.8778 9.8778 9.9120 9.9120 9.9696 9.9696 10.0396 10.0396 10.1048 10.1048 10.1805 10.1805 10.2860 10.2860 10.3590 10.3590 10.4225 10.4225 10.5886 10.5886 10.7320 10.7320 11.2168 11.2168 11.3353 11.3353 11.4555 11.4555 11.6512 11.6512 12.5170 12.5170 12.5540 12.5540 12.7479 12.7479 12.9903 12.9903 14.2168 14.2168 14.4508 14.4508 14.9404 14.9405 15.2935 15.2936 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 0.9990 0.9990 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.2030-0.1923 ( 6564 PWs) bands (ev): -30.5214 -30.5214 -30.5188 -30.5188 -30.5053 -30.5053 -30.5028 -30.5028 -11.6188 -11.6188 -11.6114 -11.6114 -11.5757 -11.5757 -11.5654 -11.5654 -10.2673 -10.2673 -10.2642 -10.2642 -10.1963 -10.1963 -10.1946 -10.1946 -10.1424 -10.1424 -10.1413 -10.1413 -10.0791 -10.0791 -10.0777 -10.0777 2.8131 2.8131 2.9889 2.9889 3.2333 3.2333 3.2639 3.2639 6.7649 6.7649 6.8611 6.8611 7.3091 7.3091 7.4742 7.4742 8.6363 8.6363 8.8263 8.8263 8.9176 8.9176 8.9613 8.9613 9.0767 9.0767 9.1283 9.1283 9.2696 9.2696 9.2967 9.2967 9.6459 9.6459 9.7036 9.7036 9.7631 9.7631 9.7879 9.7879 9.8284 9.8284 9.8875 9.8875 9.9124 9.9124 9.9426 9.9426 9.9985 9.9985 10.0679 10.0679 10.1709 10.1709 10.2448 10.2448 10.4617 10.4617 10.5407 10.5407 10.6912 10.6912 10.7468 10.7468 11.1148 11.1148 11.2268 11.2268 11.5502 11.5502 11.7488 11.7488 12.3708 12.3708 12.4746 12.4746 12.7959 12.7959 12.9921 12.9921 14.5069 14.5069 14.5939 14.5939 14.9385 14.9385 14.9667 14.9667 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 0.4940 0.4940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5499 ev ! total energy = -784.13512943 Ry Harris-Foulkes estimate = -784.13512943 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.39216967 Ry hartree contribution = 160.62096922 Ry xc contribution = -265.86175772 Ry ewald contribution = -524.50180408 Ry smearing contrib. (-TS) = -0.00036717 Ry convergence has been achieved in 11 iterations Writing output data file YNiGe.save init_run : 3.39s CPU 3.51s WALL ( 1 calls) electrons : 84.41s CPU 85.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.14s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 73.54s CPU 74.35s WALL ( 11 calls) sum_band : 9.53s CPU 9.69s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.25s CPU 1.27s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 368 calls) cegterg : 72.06s CPU 72.77s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.80s WALL ( 176 calls) addusdens : 0.46s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 40.54s CPU 41.31s WALL ( 755 calls) s_psi : 4.84s CPU 4.77s WALL ( 755 calls) g_psi : 0.05s CPU 0.04s WALL ( 563 calls) cdiaghg : 22.62s CPU 22.65s WALL ( 739 calls) cegterg:over : 3.01s CPU 3.03s WALL ( 563 calls) cegterg:upda : 1.62s CPU 1.61s WALL ( 563 calls) cegterg:last : 0.79s CPU 0.78s WALL ( 192 calls) cdiaghg:chol : 0.94s CPU 0.96s WALL ( 739 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 739 calls) cdiaghg:para : 1.64s CPU 1.59s WALL ( 1478 calls) Called by h_psi: h_psi:vloc : 32.27s CPU 33.01s WALL ( 755 calls) h_psi:vnl : 8.20s CPU 8.23s WALL ( 755 calls) add_vuspsi : 4.28s CPU 4.37s WALL ( 755 calls) General routines calbec : 5.24s CPU 5.19s WALL ( 931 calls) fft : 0.11s CPU 0.12s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 36.86s CPU 37.72s WALL ( 290784 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 27.37s CPU 28.30s WALL ( 291232 calls) PWSCF : 1m33.88s CPU 1m37.32s WALL This run was terminated on: 22:51:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=