Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:32:44 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ni.rel-pbe-n-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 50 35 10 2358 1424 218 Max 51 36 11 2363 1456 225 Sum 1805 1291 373 84943 51821 7953 bravais-lattice index = 14 lattice parameter (alat) = 7.1243 a.u. unit-cell volume = 1153.3724 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 7.124267 celldm(2)= 1.671088 celldm(3)= 1.908753 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 1.671088 0.000000 ) a(3) = ( 0.000000 0.000000 1.908753 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.598413 -0.000000 ) b(3) = ( 0.000000 0.000000 0.523902 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Nb 13.00 92.90640 Nb( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.8355438 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9543767 ) 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 ) ( -0.8355438 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9543767 ) 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 ) ( -0.8355438 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9543767 ) 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 ) ( 0.8355438 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9543767 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1746341), wk = 0.0370370 k( 3) = ( 0.0000000 0.1994709 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1994709 0.1746341), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1746341), wk = 0.0740741 k( 7) = ( 0.1666667 0.1994709 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1994709 0.1746341), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1746341), wk = 0.0740741 k( 11) = ( 0.3333333 0.1994709 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1994709 0.1746341), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1746341), wk = 0.0370370 k( 15) = ( -0.5000000 0.1994709 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1994709 0.1746341), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 84943 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 51821 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 364, 130) NL pseudopotentials 0.91 Mb ( 182, 328) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2362) G-vector shells 0.01 Mb ( 1206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 364, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.30 Mb ( 328, 2, 130) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 107.99089, renormalised to 108.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 11.1 secs total energy = -920.35312034 Ry Harris-Foulkes estimate = -922.30309918 Ry estimated scf accuracy < 2.27027460 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 5.1 total cpu time spent up to now is 23.6 secs total energy = -911.05140904 Ry Harris-Foulkes estimate = -935.37225983 Ry estimated scf accuracy < 194.34819964 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.1 total cpu time spent up to now is 34.1 secs total energy = -922.05730026 Ry Harris-Foulkes estimate = -922.11488275 Ry estimated scf accuracy < 0.48675929 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 1.1 total cpu time spent up to now is 38.8 secs total energy = -922.03749265 Ry Harris-Foulkes estimate = -922.07408492 Ry estimated scf accuracy < 0.24592312 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -922.04805824 Ry Harris-Foulkes estimate = -922.05160277 Ry estimated scf accuracy < 0.01432625 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 4.4 total cpu time spent up to now is 53.3 secs total energy = -922.05405054 Ry Harris-Foulkes estimate = -922.05490858 Ry estimated scf accuracy < 0.00377766 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 2.0 total cpu time spent up to now is 58.5 secs total energy = -922.05429796 Ry Harris-Foulkes estimate = -922.05435645 Ry estimated scf accuracy < 0.00029889 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 3.6 total cpu time spent up to now is 65.3 secs total energy = -922.05435007 Ry Harris-Foulkes estimate = -922.05435314 Ry estimated scf accuracy < 0.00000575 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.1 total cpu time spent up to now is 73.3 secs total energy = -922.05435122 Ry Harris-Foulkes estimate = -922.05435411 Ry estimated scf accuracy < 0.00000736 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 2.9 total cpu time spent up to now is 79.8 secs total energy = -922.05435250 Ry Harris-Foulkes estimate = -922.05435262 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 2.6 total cpu time spent up to now is 86.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6469 PWs) bands (ev): -40.0934 -40.0934 -40.0762 -40.0762 -40.0579 -40.0579 -40.0408 -40.0408 -17.6950 -17.6950 -17.6497 -17.6497 -17.6138 -17.6138 -17.5547 -17.5547 -15.6390 -15.6390 -15.6208 -15.6208 -15.5890 -15.5890 -15.5832 -15.5832 -15.4690 -15.4690 -15.4575 -15.4575 -15.4270 -15.4270 -15.3999 -15.3999 3.3457 3.3457 5.1710 5.1710 5.5159 5.5159 5.8243 5.8243 9.0933 9.0933 9.2370 9.2370 9.8939 9.8939 10.1238 10.1238 10.7124 10.7124 10.9772 10.9772 11.3149 11.3149 11.3303 11.3303 11.3881 11.3881 11.4524 11.4524 11.8351 11.8351 12.1122 12.1122 12.2154 12.2154 12.2895 12.2895 12.5296 12.5296 12.5435 12.5435 12.6090 12.6090 12.7031 12.7031 12.8444 12.8444 13.0554 13.0554 13.0691 13.0691 13.1679 13.1679 13.1750 13.1750 13.1928 13.1928 13.2321 13.2321 13.4497 13.4497 13.7178 13.7178 13.8928 13.8928 14.0395 14.0395 14.2528 14.2528 14.2951 14.2951 14.3439 14.3439 15.0300 15.0300 15.3135 15.3135 15.4578 15.4578 15.5302 15.5302 15.6368 15.6368 15.7032 15.7032 15.9534 15.9534 16.3615 16.3615 16.6083 16.6083 16.6418 16.6418 16.7468 16.7468 17.3173 17.3173 17.8084 17.8084 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 0.2409 0.2409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1746 ( 6490 PWs) bands (ev): -40.0902 -40.0902 -40.0824 -40.0824 -40.0520 -40.0520 -40.0441 -40.0441 -17.6877 -17.6877 -17.6679 -17.6679 -17.5922 -17.5922 -17.5655 -17.5655 -15.6334 -15.6334 -15.6239 -15.6239 -15.5886 -15.5886 -15.5852 -15.5852 -15.4662 -15.4662 -15.4602 -15.4602 -15.4209 -15.4209 -15.4072 -15.4072 3.6513 3.6513 4.4404 4.4404 5.8135 5.8135 5.8502 5.8502 9.1539 9.1539 9.8098 9.8098 9.8608 9.8608 10.1794 10.1794 10.2795 10.2795 10.9969 10.9969 11.1648 11.1648 11.1959 11.1959 11.4495 11.4495 11.6033 11.6033 11.8156 11.8156 11.9651 11.9651 12.2071 12.2071 12.3663 12.3663 12.4641 12.4641 12.5995 12.5995 12.6624 12.6624 12.7769 12.7769 12.8319 12.8319 12.8932 12.8932 12.9684 12.9684 13.0586 13.0586 13.0832 13.0832 13.3056 13.3056 13.3213 13.3213 13.5145 13.5145 13.6805 13.6805 14.1115 14.1115 14.1644 14.1644 14.2354 14.2354 14.3159 14.3159 14.5398 14.5398 14.6596 14.6596 14.8358 14.8358 15.0782 15.0782 15.6151 15.6151 15.7692 15.7692 15.8011 15.8011 15.9780 15.9780 16.2591 16.2591 16.4589 16.4589 16.6494 16.6494 17.4015 17.4015 17.6604 17.6604 17.8183 17.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995-0.0000 ( 6442 PWs) bands (ev): -40.0890 -40.0890 -40.0805 -40.0805 -40.0534 -40.0534 -40.0449 -40.0449 -17.6833 -17.6833 -17.6606 -17.6606 -17.5985 -17.5985 -17.5690 -17.5690 -15.6350 -15.6350 -15.6237 -15.6237 -15.5676 -15.5676 -15.5441 -15.5441 -15.5026 -15.5026 -15.4843 -15.4843 -15.4206 -15.4206 -15.4111 -15.4111 3.7643 3.7643 4.8167 4.8167 5.3491 5.3491 5.6462 5.6462 8.8355 8.8355 8.8964 8.8964 9.9992 9.9992 10.9658 10.9658 10.9887 10.9887 11.0763 11.0763 11.2225 11.2225 11.2723 11.2723 11.5524 11.5524 11.6490 11.6490 11.6732 11.6732 12.2303 12.2303 12.3299 12.3299 12.3772 12.3772 12.4000 12.4000 12.4995 12.4995 12.6191 12.6191 12.7474 12.7474 12.8285 12.8285 12.9342 12.9342 13.0082 13.0082 13.0194 13.0194 13.1322 13.1322 13.2430 13.2430 13.3743 13.3743 13.5489 13.5489 13.6080 13.6080 13.8234 13.8234 13.8658 13.8658 13.9700 13.9700 14.4136 14.4136 14.4910 14.4910 14.8619 14.8619 15.0665 15.0665 15.2271 15.2271 15.4754 15.4754 15.5212 15.5212 16.0292 16.0292 16.5241 16.5241 16.6605 16.6605 16.7871 16.7871 16.9093 16.9093 17.3036 17.3036 17.5662 17.5662 17.5711 17.5711 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 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 0.1746 ( 6479 PWs) bands (ev): -40.0873 -40.0873 -40.0830 -40.0830 -40.0512 -40.0512 -40.0470 -40.0470 -17.6785 -17.6785 -17.6675 -17.6675 -17.5900 -17.5900 -17.5755 -17.5755 -15.6314 -15.6314 -15.6257 -15.6257 -15.5618 -15.5618 -15.5501 -15.5501 -15.4987 -15.4987 -15.4896 -15.4896 -15.4185 -15.4185 -15.4137 -15.4137 4.0384 4.0384 4.6772 4.6772 5.1563 5.1563 5.4979 5.4979 9.0960 9.0960 9.3255 9.3255 9.7820 9.7820 10.3044 10.3044 11.1418 11.1418 11.1731 11.1731 11.3527 11.3527 11.4757 11.4757 11.5265 11.5265 11.6434 11.6434 11.8727 11.8727 11.9031 11.9031 12.2947 12.2947 12.3461 12.3461 12.4727 12.4727 12.5243 12.5243 12.5816 12.5816 12.7068 12.7068 12.7762 12.7762 12.9211 12.9211 12.9343 12.9343 13.0761 13.0761 13.1114 13.1114 13.3770 13.3770 13.4741 13.4741 13.4967 13.4967 13.5300 13.5300 13.5799 13.5799 14.1594 14.1594 14.2380 14.2380 14.3892 14.3892 14.4242 14.4242 14.5646 14.5646 14.6300 14.6300 15.3212 15.3212 15.6677 15.6677 15.7626 15.7626 15.9463 15.9463 16.5200 16.5200 16.5610 16.5610 16.6471 16.6471 16.8641 16.8641 17.1002 17.1002 17.5208 17.5208 18.1893 18.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 6460 PWs) bands (ev): -40.0900 -40.0900 -40.0731 -40.0731 -40.0591 -40.0591 -40.0424 -40.0424 -17.6935 -17.6935 -17.6487 -17.6487 -17.6232 -17.6232 -17.5666 -17.5666 -15.6504 -15.6504 -15.6188 -15.6188 -15.6039 -15.6039 -15.5682 -15.5682 -15.4898 -15.4898 -15.4710 -15.4710 -15.4244 -15.4244 -15.4000 -15.4000 3.6471 3.6471 5.3520 5.3520 5.6052 5.6052 5.8141 5.8141 9.0556 9.0556 9.5019 9.5019 9.9877 9.9877 10.3138 10.3138 10.8541 10.8541 10.9271 10.9271 10.9355 10.9355 10.9881 10.9881 11.5319 11.5319 11.6429 11.6429 11.7722 11.7722 11.9554 11.9554 12.1354 12.1354 12.2034 12.2034 12.3972 12.3972 12.4692 12.4692 12.5720 12.5720 12.6146 12.6146 12.8514 12.8514 12.8975 12.8975 12.9288 12.9288 12.9973 12.9973 13.1783 13.1783 13.3039 13.3039 13.4085 13.4085 13.5450 13.5450 13.6380 13.6380 13.7841 13.7841 13.8288 13.8288 13.9650 13.9650 14.0614 14.0614 14.2060 14.2060 15.0271 15.0271 15.1707 15.1707 15.3055 15.3055 15.4465 15.4465 15.5489 15.5489 16.1561 16.1561 16.1950 16.1950 16.3704 16.3704 16.4389 16.4389 16.8061 16.8061 17.2172 17.2172 17.4799 17.4799 17.6547 17.6547 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 0.2819 0.2819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1746 ( 6477 PWs) bands (ev): -40.0872 -40.0872 -40.0795 -40.0795 -40.0529 -40.0529 -40.0454 -40.0454 -17.6866 -17.6866 -17.6677 -17.6677 -17.6013 -17.6013 -17.5765 -17.5765 -15.6455 -15.6455 -15.6246 -15.6246 -15.5966 -15.5966 -15.5770 -15.5770 -15.4879 -15.4879 -15.4679 -15.4679 -15.4229 -15.4229 -15.4044 -15.4044 3.9349 3.9349 4.6724 4.6724 5.8446 5.8446 5.8538 5.8538 9.3016 9.3016 9.9592 9.9592 10.0542 10.0542 10.1964 10.1964 10.3729 10.3729 10.8998 10.8998 10.9545 10.9545 10.9739 10.9739 11.4073 11.4073 11.4737 11.4737 11.8668 11.8668 12.0739 12.0739 12.1791 12.1791 12.2412 12.2412 12.3053 12.3053 12.3569 12.3569 12.5433 12.5433 12.6032 12.6032 12.7640 12.7640 12.8364 12.8364 12.9126 12.9126 13.1771 13.1771 13.2167 13.2167 13.2719 13.2719 13.4207 13.4207 13.4903 13.4903 13.6879 13.6879 13.7523 13.7523 13.9128 13.9128 13.9518 13.9518 14.2820 14.2820 14.3120 14.3120 14.6575 14.6575 14.7751 14.7751 15.5387 15.5387 15.6913 15.6913 15.7296 15.7296 16.0009 16.0009 16.1200 16.1200 16.2356 16.2356 16.5614 16.5614 16.7776 16.7776 17.3166 17.3166 17.8001 17.8001 17.8974 17.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1995-0.0000 ( 6463 PWs) bands (ev): -40.0859 -40.0859 -40.0773 -40.0773 -40.0549 -40.0549 -40.0466 -40.0466 -17.6819 -17.6819 -17.6596 -17.6596 -17.6085 -17.6085 -17.5803 -17.5803 -15.6425 -15.6425 -15.6242 -15.6242 -15.5799 -15.5799 -15.5407 -15.5407 -15.5146 -15.5146 -15.4862 -15.4862 -15.4271 -15.4271 -15.4151 -15.4151 4.0312 4.0312 4.9716 4.9716 5.4898 5.4898 5.7194 5.7194 9.0503 9.0503 9.0961 9.0961 9.9182 9.9182 10.7265 10.7265 10.9917 10.9917 11.0843 11.0843 11.1205 11.1205 11.2248 11.2248 11.4996 11.4996 11.5667 11.5667 11.6626 11.6626 11.8653 11.8653 12.2595 12.2595 12.3022 12.3022 12.4338 12.4338 12.5131 12.5131 12.5334 12.5334 12.6172 12.6172 12.6487 12.6487 12.8562 12.8562 13.0210 13.0210 13.1603 13.1603 13.2373 13.2373 13.3047 13.3047 13.3143 13.3143 13.4699 13.4699 13.5215 13.5215 13.6696 13.6696 13.8503 13.8503 13.9403 13.9403 14.2753 14.2753 14.3724 14.3724 14.7035 14.7035 14.8474 14.8474 15.4114 15.4114 15.5023 15.5023 15.6959 15.6959 16.0789 16.0789 16.4139 16.4139 16.4706 16.4706 16.8309 16.8309 17.1505 17.1505 17.2993 17.2993 17.4185 17.4185 17.8931 17.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1995 0.1746 ( 6475 PWs) bands (ev): -40.0841 -40.0841 -40.0800 -40.0800 -40.0524 -40.0524 -40.0485 -40.0485 -17.6774 -17.6774 -17.6666 -17.6666 -17.6000 -17.6000 -17.5863 -17.5863 -15.6394 -15.6394 -15.6292 -15.6292 -15.5689 -15.5689 -15.5501 -15.5501 -15.5095 -15.5095 -15.4921 -15.4921 -15.4250 -15.4250 -15.4162 -15.4162 4.2845 4.2845 4.8566 4.8566 5.3080 5.3080 5.5917 5.5917 9.2992 9.2992 9.5229 9.5229 9.8269 9.8269 10.2877 10.2877 10.8906 10.8906 10.9386 10.9386 11.1256 11.1256 11.2375 11.2375 11.5838 11.5838 11.6672 11.6672 11.7594 11.7594 11.8371 11.8371 12.2628 12.2628 12.3083 12.3083 12.3679 12.3679 12.4028 12.4028 12.4954 12.4954 12.5980 12.5980 12.6740 12.6740 12.7960 12.7960 12.8599 12.8599 13.0695 13.0695 13.1516 13.1516 13.2590 13.2590 13.4094 13.4094 13.4604 13.4604 13.7332 13.7332 13.8333 13.8333 14.0378 14.0378 14.1511 14.1511 14.3315 14.3315 14.5143 14.5143 14.7685 14.7685 14.8673 14.8673 15.1596 15.1596 15.3049 15.3049 15.8421 15.8421 16.0606 16.0606 16.1429 16.1429 16.2764 16.2764 16.8807 16.8807 17.0016 17.0016 17.5098 17.5098 17.6982 17.6982 17.9561 17.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 6458 PWs) bands (ev): -40.0816 -40.0816 -40.0649 -40.0649 -40.0637 -40.0637 -40.0472 -40.0472 -17.6868 -17.6868 -17.6463 -17.6463 -17.6424 -17.6424 -17.5952 -17.5952 -15.6637 -15.6637 -15.6323 -15.6323 -15.6087 -15.6087 -15.5651 -15.5651 -15.5166 -15.5166 -15.4932 -15.4932 -15.4220 -15.4220 -15.4051 -15.4051 4.4582 4.4582 5.6732 5.6732 5.7599 5.7599 5.8014 5.8014 8.9390 8.9390 9.7232 9.7232 10.0365 10.0365 10.0718 10.0718 10.1699 10.1699 10.7812 10.7812 11.2723 11.2723 11.3852 11.3852 11.4455 11.4455 11.6493 11.6493 11.7403 11.7403 11.9703 11.9703 12.2011 12.2011 12.2479 12.2479 12.2829 12.2829 12.3628 12.3628 12.5584 12.5584 12.6644 12.6644 12.6935 12.6935 12.7534 12.7534 12.8014 12.8014 12.8627 12.8627 13.0640 13.0640 13.1962 13.1962 13.2529 13.2529 13.2758 13.2758 13.4199 13.4199 13.6225 13.6225 13.6871 13.6871 13.8074 13.8074 14.1955 14.1955 14.2234 14.2234 14.9833 14.9833 15.0349 15.0349 15.2773 15.2773 15.3144 15.3144 15.6543 15.6543 16.0782 16.0782 16.1240 16.1240 16.1773 16.1773 16.6677 16.6677 16.8145 16.8145 17.0724 17.0724 17.8498 17.8498 18.2058 18.2058 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 0.9079 0.9079 0.1820 0.1820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1746 ( 6463 PWs) bands (ev): -40.0793 -40.0793 -40.0729 -40.0729 -40.0558 -40.0558 -40.0495 -40.0495 -17.6814 -17.6814 -17.6662 -17.6662 -17.6208 -17.6208 -17.6024 -17.6024 -15.6568 -15.6568 -15.6375 -15.6375 -15.6038 -15.6038 -15.5825 -15.5825 -15.5091 -15.5091 -15.4872 -15.4872 -15.4222 -15.4222 -15.4076 -15.4076 4.6861 4.6861 5.2356 5.2356 5.8288 5.8288 5.8611 5.8611 9.0137 9.0137 9.4296 9.4296 9.9888 9.9888 10.4889 10.4889 10.5598 10.5598 10.7453 10.7453 11.0109 11.0109 11.1390 11.1390 11.5623 11.5623 11.5932 11.5932 11.7652 11.7652 11.8380 11.8380 12.2581 12.2581 12.2946 12.2946 12.3178 12.3178 12.3815 12.3815 12.5243 12.5243 12.5551 12.5551 12.6484 12.6484 12.7756 12.7756 12.8294 12.8294 12.9862 12.9862 13.0916 13.0916 13.2564 13.2564 13.3036 13.3036 13.3985 13.3985 13.4417 13.4417 13.5285 13.5285 13.7111 13.7111 13.7586 13.7586 14.1862 14.1862 14.2148 14.2148 14.5423 14.5423 14.7006 14.7006 15.2909 15.2909 15.5446 15.5446 15.9021 15.9021 16.1825 16.1825 16.2625 16.2625 16.4819 16.4819 16.6543 16.6543 16.7453 16.7453 17.1043 17.1043 17.4311 17.4311 18.1826 18.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1995-0.0000 ( 6491 PWs) bands (ev): -40.0776 -40.0776 -40.0692 -40.0692 -40.0597 -40.0597 -40.0516 -40.0516 -17.6753 -17.6753 -17.6533 -17.6533 -17.6328 -17.6328 -17.6075 -17.6075 -15.6505 -15.6505 -15.6244 -15.6244 -15.6077 -15.6077 -15.5710 -15.5710 -15.5055 -15.5055 -15.4859 -15.4859 -15.4391 -15.4391 -15.4266 -15.4266 4.7309 4.7309 5.3407 5.3407 5.7204 5.7204 5.8133 5.8133 9.2828 9.2828 9.4600 9.4600 9.6984 9.6984 10.0497 10.0497 10.4846 10.4846 11.1304 11.1304 11.3880 11.3880 11.4004 11.4004 11.5251 11.5251 11.5523 11.5523 11.6005 11.6005 11.6194 11.6194 12.2594 12.2594 12.3058 12.3058 12.3728 12.3728 12.4399 12.4399 12.4880 12.4880 12.5735 12.5735 12.6141 12.6141 12.7149 12.7149 12.8022 12.8022 12.9116 12.9116 12.9594 12.9594 13.0006 13.0006 13.2641 13.2641 13.3489 13.3489 13.3962 13.3962 13.5843 13.5843 13.7827 13.7827 13.9882 13.9882 14.0545 14.0545 14.2217 14.2217 14.7580 14.7580 14.8541 14.8541 14.9864 14.9864 15.5242 15.5242 15.9283 15.9283 16.1135 16.1135 16.4192 16.4192 16.4583 16.4583 16.7520 16.7520 17.1785 17.1785 17.2355 17.2355 17.3698 17.3698 17.9045 17.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8868 0.8868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1995 0.1746 ( 6486 PWs) bands (ev): -40.0761 -40.0761 -40.0721 -40.0721 -40.0568 -40.0568 -40.0530 -40.0530 -17.6715 -17.6715 -17.6615 -17.6615 -17.6238 -17.6238 -17.6122 -17.6122 -15.6482 -15.6482 -15.6372 -15.6372 -15.5903 -15.5903 -15.5747 -15.5747 -15.5073 -15.5073 -15.4908 -15.4908 -15.4360 -15.4360 -15.4259 -15.4259 4.9162 4.9162 5.2842 5.2842 5.6119 5.6119 5.7428 5.7428 9.2374 9.2374 9.4245 9.4245 9.7206 9.7206 10.1345 10.1345 10.5867 10.5867 10.8767 10.8767 11.1911 11.1911 11.2802 11.2802 11.5735 11.5735 11.6063 11.6063 11.6903 11.6903 11.7501 11.7501 12.2411 12.2411 12.2840 12.2840 12.3721 12.3721 12.4035 12.4035 12.4942 12.4942 12.5771 12.5771 12.6418 12.6418 12.6834 12.6834 12.8297 12.8297 12.8913 12.8913 13.0201 13.0201 13.0667 13.0667 13.3189 13.3189 13.3628 13.3628 13.5931 13.5931 13.6435 13.6435 13.9330 13.9330 14.0703 14.0703 14.2947 14.2947 14.3184 14.3184 14.5580 14.5580 14.7983 14.7983 14.9502 14.9502 15.2237 15.2237 15.8960 15.8960 16.1822 16.1822 16.3354 16.3354 16.5729 16.5729 16.8219 16.8219 17.0141 17.0141 17.2028 17.2028 17.3340 17.3340 18.0847 18.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 6480 PWs) bands (ev): -40.0718 -40.0718 -40.0718 -40.0718 -40.0553 -40.0553 -40.0553 -40.0553 -17.6706 -17.6706 -17.6706 -17.6706 -17.6246 -17.6246 -17.6246 -17.6246 -15.6569 -15.6569 -15.6569 -15.6569 -15.5919 -15.5919 -15.5919 -15.5919 -15.5089 -15.5089 -15.5089 -15.5089 -15.4153 -15.4153 -15.4153 -15.4153 5.4014 5.4014 5.4014 5.4014 5.8067 5.8067 5.8067 5.8067 9.3158 9.3158 9.3158 9.3158 9.3455 9.3455 9.3455 9.3455 10.8472 10.8472 10.8472 10.8472 11.5268 11.5268 11.5268 11.5268 11.7527 11.7527 11.7527 11.7527 11.8154 11.8154 11.8154 11.8154 12.1193 12.1193 12.1193 12.1193 12.4613 12.4613 12.4613 12.4613 12.6349 12.6349 12.6349 12.6349 12.7526 12.7526 12.7526 12.7526 12.8191 12.8191 12.8191 12.8191 12.9161 12.9161 12.9161 12.9161 13.2485 13.2485 13.2485 13.2485 13.3093 13.3093 13.3093 13.3093 13.5793 13.5793 13.5793 13.5793 14.2804 14.2804 14.2804 14.2804 15.1747 15.1747 15.1747 15.1747 15.5429 15.5429 15.5429 15.5429 15.7312 15.7312 15.7312 15.7312 15.9957 15.9957 15.9957 15.9957 16.4872 16.4872 16.4872 16.4872 17.0799 17.0799 17.0799 17.0799 18.6006 18.6006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1746 ( 6490 PWs) bands (ev): -40.0718 -40.0718 -40.0718 -40.0718 -40.0555 -40.0555 -40.0555 -40.0555 -17.6706 -17.6706 -17.6706 -17.6706 -17.6248 -17.6248 -17.6248 -17.6248 -15.6526 -15.6526 -15.6509 -15.6509 -15.6045 -15.6045 -15.6011 -15.6011 -15.5032 -15.5032 -15.5005 -15.5005 -15.4170 -15.4170 -15.4160 -15.4160 5.4854 5.4854 5.4862 5.4862 5.7456 5.7456 5.7457 5.7457 8.6355 8.6355 8.6374 8.6374 10.1913 10.1913 10.2133 10.2133 10.8222 10.8222 10.8456 10.8456 11.4375 11.4375 11.4464 11.4464 11.6112 11.6112 11.6217 11.6217 11.7800 11.7800 11.7813 11.7813 12.2809 12.2809 12.3203 12.3203 12.5058 12.5058 12.5381 12.5381 12.6032 12.6032 12.6068 12.6068 12.6830 12.6830 12.6844 12.6844 12.8899 12.8899 12.9243 12.9243 12.9993 12.9993 13.0059 13.0059 13.1787 13.1787 13.1902 13.1902 13.2878 13.2878 13.2928 13.2928 13.5880 13.5880 13.6213 13.6213 14.1194 14.1194 14.1334 14.1334 14.8149 14.8149 14.8272 14.8272 15.1925 15.1925 15.1962 15.1962 16.2644 16.2644 16.2763 16.2763 16.3308 16.3308 16.3564 16.3564 16.5782 16.5782 16.5802 16.5802 16.9880 16.9880 16.9979 16.9979 18.2801 18.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1995 0.0000 ( 6494 PWs) bands (ev): -40.0678 -40.0678 -40.0678 -40.0678 -40.0595 -40.0595 -40.0595 -40.0595 -17.6587 -17.6587 -17.6587 -17.6587 -17.6357 -17.6357 -17.6357 -17.6357 -15.6397 -15.6397 -15.6397 -15.6397 -15.6067 -15.6067 -15.6067 -15.6067 -15.4878 -15.4878 -15.4878 -15.4878 -15.4407 -15.4407 -15.4407 -15.4407 5.4951 5.4951 5.4951 5.4951 5.6924 5.6924 5.6924 5.6924 9.4232 9.4232 9.4232 9.4232 9.4813 9.4813 9.4813 9.4813 11.1114 11.1114 11.1114 11.1114 11.3128 11.3128 11.3128 11.3128 11.5547 11.5547 11.5547 11.5547 11.6195 11.6195 11.6195 11.6195 12.2428 12.2428 12.2428 12.2428 12.4300 12.4300 12.4300 12.4300 12.5785 12.5785 12.5785 12.5785 12.6547 12.6547 12.6547 12.6547 12.7398 12.7398 12.7398 12.7398 12.7809 12.7809 12.7809 12.7809 13.2375 13.2375 13.2375 13.2375 13.2737 13.2737 13.2737 13.2737 13.8023 13.8023 13.8023 13.8023 14.0918 14.0918 14.0918 14.0918 14.9892 14.9892 14.9892 14.9892 15.1911 15.1911 15.1911 15.1911 16.2771 16.2771 16.2771 16.2771 16.3960 16.3960 16.3960 16.3960 16.9066 16.9066 16.9066 16.9066 16.9525 16.9525 16.9525 16.9525 18.5194 18.5194 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 0.8646 0.8646 0.8646 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1995 0.1746 ( 6486 PWs) bands (ev): -40.0677 -40.0677 -40.0677 -40.0677 -40.0595 -40.0595 -40.0595 -40.0595 -17.6587 -17.6587 -17.6587 -17.6587 -17.6357 -17.6357 -17.6357 -17.6357 -15.6440 -15.6440 -15.6432 -15.6432 -15.6019 -15.6019 -15.6008 -15.6008 -15.4923 -15.4923 -15.4916 -15.4916 -15.4380 -15.4380 -15.4377 -15.4377 5.5446 5.5446 5.5451 5.5451 5.6734 5.6734 5.6741 5.6741 8.9651 8.9651 8.9657 8.9657 9.7662 9.7662 9.7774 9.7774 11.0643 11.0643 11.0899 11.0899 11.4218 11.4218 11.4294 11.4294 11.4527 11.4527 11.4675 11.4675 11.6953 11.6953 11.6999 11.6999 12.3365 12.3365 12.3446 12.3446 12.4001 12.4001 12.4193 12.4193 12.5871 12.5871 12.6128 12.6128 12.6546 12.6546 12.6659 12.6659 12.8476 12.8476 12.8492 12.8492 12.9013 12.9013 12.9116 12.9116 13.2288 13.2288 13.2293 13.2293 13.2803 13.2803 13.2886 13.2886 13.8709 13.8709 13.8766 13.8766 14.1301 14.1301 14.1333 14.1333 14.7623 14.7623 14.7676 14.7676 15.0958 15.0958 15.0963 15.0963 16.3115 16.3115 16.3233 16.3233 16.4872 16.4872 16.4877 16.4877 16.8511 16.8511 16.8542 16.8542 16.9578 16.9578 16.9620 16.9620 18.3997 18.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0144 ev ! total energy = -922.05435256 Ry Harris-Foulkes estimate = -922.05435257 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.06579256 Ry hartree contribution = 171.70306648 Ry xc contribution = -268.66684860 Ry ewald contribution = -673.02451264 Ry smearing contrib. (-TS) = -0.00026524 Ry convergence has been achieved in 11 iterations Writing output data file NbNiGe.save init_run : 3.06s CPU 3.19s WALL ( 1 calls) electrons : 79.57s CPU 80.56s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.70s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.36s CPU 70.19s WALL ( 11 calls) sum_band : 8.70s CPU 8.81s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.51s CPU 1.55s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.18s WALL ( 368 calls) cegterg : 66.50s CPU 67.27s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.80s WALL ( 176 calls) addusdens : 0.78s CPU 0.79s WALL ( 11 calls) Called by *egterg: h_psi : 33.27s CPU 33.75s WALL ( 703 calls) s_psi : 6.02s CPU 6.01s WALL ( 703 calls) g_psi : 0.06s CPU 0.09s WALL ( 511 calls) cdiaghg : 20.37s CPU 20.67s WALL ( 687 calls) cegterg:over : 3.38s CPU 3.39s WALL ( 511 calls) cegterg:upda : 2.48s CPU 2.49s WALL ( 511 calls) cegterg:last : 1.06s CPU 1.05s WALL ( 180 calls) cdiaghg:chol : 1.29s CPU 1.30s WALL ( 687 calls) cdiaghg:inve : 0.95s CPU 1.00s WALL ( 687 calls) cdiaghg:para : 1.76s CPU 1.78s WALL ( 1374 calls) Called by h_psi: h_psi:vloc : 23.30s CPU 23.64s WALL ( 703 calls) h_psi:vnl : 9.81s CPU 9.93s WALL ( 703 calls) add_vuspsi : 5.36s CPU 5.35s WALL ( 703 calls) General routines calbec : 6.04s CPU 6.19s WALL ( 879 calls) fft : 0.09s CPU 0.09s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 25.50s CPU 26.03s WALL ( 304324 calls) interpolate : 0.03s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 10.69s CPU 10.80s WALL ( 304772 calls) PWSCF : 1m26.90s CPU 1m29.43s WALL This run was terminated on: 18:34:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=