Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:14 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 43 12 4605 2414 356 Max 68 44 13 4612 2430 365 Sum 2421 1573 441 165839 87139 12899 bravais-lattice index = 14 lattice parameter (alat) = 7.6463 a.u. unit-cell volume = 2369.1843 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 7.646285 celldm(2)= 2.015723 celldm(3)= 2.629157 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 2.015723 0.000000 ) a(3) = ( 0.000000 0.000000 2.629157 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.496100 -0.000000 ) b(3) = ( 0.000000 0.000000 0.380350 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 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 ) ( -1.0078616 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3145785 ) 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 ) ( -1.0078616 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3145785 ) 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 ) ( -1.0078616 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3145785 ) 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 ) ( -1.0078616 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3145785 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1267834), wk = 0.0444444 k( 3) = ( 0.0000000 0.1653666 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1653666 0.1267834), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1267834), wk = 0.0888889 k( 7) = ( 0.2000000 0.1653666 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1653666 0.1267834), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1267834), wk = 0.0888889 k( 11) = ( 0.4000000 0.1653666 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1653666 0.1267834), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 165839 G-vectors FFT dimensions: ( 40, 80, 108) Smooth grid: 87139 G-vectors FFT dimensions: ( 32, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 616, 144) NL pseudopotentials 3.20 Mb ( 308, 680) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.04 Mb ( 4607) G-vector shells 0.02 Mb ( 2337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.41 Mb ( 616, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 2.99 Mb ( 680, 2, 144) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.95555, renormalised to 120.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 55.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.1 secs total energy = -794.85365170 Ry Harris-Foulkes estimate = -798.06883406 Ry estimated scf accuracy < 3.74952739 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 6.4 total cpu time spent up to now is 39.5 secs total energy = -782.91831710 Ry Harris-Foulkes estimate = -818.16329480 Ry estimated scf accuracy < 253.88578301 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.7 total cpu time spent up to now is 57.1 secs total energy = -797.65032828 Ry Harris-Foulkes estimate = -797.76124025 Ry estimated scf accuracy < 0.87622925 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 1.2 total cpu time spent up to now is 65.6 secs total energy = -797.60281660 Ry Harris-Foulkes estimate = -797.68805004 Ry estimated scf accuracy < 0.57650805 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 1.1 total cpu time spent up to now is 74.0 secs total energy = -797.60794983 Ry Harris-Foulkes estimate = -797.62995838 Ry estimated scf accuracy < 0.11624458 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-05, avg # of iterations = 5.2 total cpu time spent up to now is 86.3 secs total energy = -797.62758117 Ry Harris-Foulkes estimate = -797.62882198 Ry estimated scf accuracy < 0.00349391 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 8.8 total cpu time spent up to now is 108.4 secs total energy = -797.62897026 Ry Harris-Foulkes estimate = -797.62939043 Ry estimated scf accuracy < 0.00109448 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 3.1 total cpu time spent up to now is 119.5 secs total energy = -797.62921387 Ry Harris-Foulkes estimate = -797.62925157 Ry estimated scf accuracy < 0.00027258 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.4 secs total energy = -797.62920047 Ry Harris-Foulkes estimate = -797.62922817 Ry estimated scf accuracy < 0.00011567 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 138.0 secs total energy = -797.62921301 Ry Harris-Foulkes estimate = -797.62921441 Ry estimated scf accuracy < 0.00000313 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 4.3 total cpu time spent up to now is 153.1 secs total energy = -797.62921541 Ry Harris-Foulkes estimate = -797.62921588 Ry estimated scf accuracy < 0.00000229 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 161.5 secs total energy = -797.62921538 Ry Harris-Foulkes estimate = -797.62921551 Ry estimated scf accuracy < 0.00000044 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 3.4 total cpu time spent up to now is 172.1 secs total energy = -797.62921547 Ry Harris-Foulkes estimate = -797.62921548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 3.4 total cpu time spent up to now is 184.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10873 PWs) bands (ev): -32.7627 -32.7627 -32.7627 -32.7627 -32.7452 -32.7452 -32.7451 -32.7451 -13.8094 -13.8094 -13.8083 -13.8083 -13.7512 -13.7512 -13.7490 -13.7490 -12.4399 -12.4399 -12.4383 -12.4383 -12.3708 -12.3708 -12.3660 -12.3660 -12.3211 -12.3211 -12.3191 -12.3191 -12.2496 -12.2496 -12.2492 -12.2492 -0.0560 -0.0560 0.8544 0.8544 1.2375 1.2375 2.3716 2.3716 2.6315 2.6315 3.2389 3.2389 3.3604 3.3604 3.6447 3.6447 5.2964 5.2964 5.4418 5.4418 5.7302 5.7302 6.0377 6.0377 6.2287 6.2287 6.4661 6.4661 6.6133 6.6133 6.6408 6.6408 6.7258 6.7258 6.7378 6.7378 6.8168 6.8168 6.9508 6.9508 6.9642 6.9642 7.0114 7.0114 7.0253 7.0253 7.0717 7.0717 7.1438 7.1438 7.1612 7.1612 7.2027 7.2027 7.2574 7.2574 7.3214 7.3214 7.4083 7.4083 7.6977 7.6977 7.8422 7.8422 7.9766 7.9766 8.3631 8.3631 8.5764 8.5764 8.6444 8.6444 8.7149 8.7149 8.7579 8.7579 8.9583 8.9583 9.0070 9.0070 9.7357 9.7357 9.9108 9.9108 10.2595 10.2595 10.3091 10.3091 10.4389 10.4389 10.5203 10.5203 10.5900 10.5900 10.6752 10.6752 10.7999 10.7999 10.9362 10.9362 11.1804 11.1804 11.5238 11.5238 11.5246 11.5246 11.5953 11.5953 11.6602 11.6602 11.7528 11.7528 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1268 ( 10888 PWs) bands (ev): -32.7627 -32.7627 -32.7627 -32.7627 -32.7452 -32.7452 -32.7452 -32.7452 -13.8092 -13.8092 -13.8086 -13.8086 -13.7506 -13.7506 -13.7496 -13.7496 -12.4395 -12.4395 -12.4387 -12.4387 -12.3696 -12.3696 -12.3672 -12.3672 -12.3206 -12.3206 -12.3196 -12.3196 -12.2495 -12.2495 -12.2493 -12.2493 0.0825 0.0825 0.4630 0.4630 1.6400 1.6400 2.1143 2.1143 2.7488 2.7488 3.0450 3.0450 3.5835 3.5835 3.8089 3.8089 5.1099 5.1099 5.3345 5.3345 5.6230 5.6230 6.0495 6.0495 6.2457 6.2457 6.4645 6.4645 6.6072 6.6072 6.6501 6.6501 6.7163 6.7163 6.7355 6.7355 6.8168 6.8168 6.9002 6.9002 6.9745 6.9745 6.9890 6.9890 7.0353 7.0353 7.0529 7.0529 7.1056 7.1056 7.1422 7.1422 7.2423 7.2423 7.2653 7.2653 7.3375 7.3375 7.3637 7.3637 7.6725 7.6725 7.7179 7.7179 8.3544 8.3544 8.4424 8.4424 8.4895 8.4895 8.5855 8.5855 8.6815 8.6815 9.2194 9.2194 9.3489 9.3489 9.3744 9.3744 9.7118 9.7118 9.8229 9.8229 9.8930 9.8930 10.0780 10.0780 10.4901 10.4901 10.5241 10.5241 10.5600 10.5600 10.6852 10.6852 10.6975 10.6975 10.8519 10.8519 11.0738 11.0738 11.0923 11.0923 11.1221 11.1221 11.5311 11.5311 11.6555 11.6555 11.9063 11.9064 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 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1654-0.0000 ( 10874 PWs) bands (ev): -32.7627 -32.7627 -32.7626 -32.7626 -32.7452 -32.7452 -32.7452 -32.7452 -13.8080 -13.8080 -13.8074 -13.8074 -13.7517 -13.7517 -13.7506 -13.7506 -12.4369 -12.4369 -12.4361 -12.4361 -12.3710 -12.3710 -12.3685 -12.3685 -12.3202 -12.3202 -12.3192 -12.3192 -12.2516 -12.2516 -12.2514 -12.2514 0.1774 0.1774 0.7855 0.7855 1.0650 1.0650 1.6787 1.6787 2.7116 2.7116 3.2640 3.2640 4.2668 4.2668 4.3047 4.3047 5.3656 5.3656 5.4757 5.4757 5.5592 5.5592 5.6658 5.6658 5.9972 5.9972 6.0419 6.0419 6.6285 6.6285 6.6671 6.6671 6.6830 6.6830 6.7095 6.7095 6.7502 6.7502 6.8648 6.8648 6.9577 6.9577 6.9802 6.9802 7.0343 7.0343 7.0635 7.0635 7.1052 7.1052 7.1506 7.1506 7.2381 7.2381 7.2691 7.2691 7.3581 7.3581 7.3982 7.3982 7.6749 7.6749 7.7199 7.7199 8.1669 8.1669 8.2822 8.2822 8.3075 8.3075 8.4568 8.4568 8.7226 8.7226 8.7752 8.7752 8.8977 8.8977 8.9585 8.9585 9.6625 9.6625 9.7137 9.7137 10.1743 10.1743 10.3816 10.3816 10.4754 10.4754 10.7069 10.7069 10.7318 10.7318 10.7851 10.7851 10.8835 10.8835 10.8924 10.8924 11.1195 11.1195 11.4449 11.4449 11.5877 11.5877 11.7579 11.7579 11.7813 11.7813 11.8364 11.8364 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1654 0.1268 ( 10862 PWs) bands (ev): -32.7626 -32.7626 -32.7626 -32.7626 -32.7452 -32.7452 -32.7452 -32.7452 -13.8078 -13.8078 -13.8075 -13.8075 -13.7514 -13.7514 -13.7509 -13.7509 -12.4367 -12.4367 -12.4363 -12.4363 -12.3704 -12.3704 -12.3691 -12.3691 -12.3200 -12.3200 -12.3195 -12.3195 -12.2515 -12.2515 -12.2514 -12.2514 0.2998 0.2998 0.6004 0.6004 1.1557 1.1557 1.4557 1.4557 3.0686 3.0686 3.4894 3.4894 4.1070 4.1070 4.3399 4.3399 4.8757 4.8757 4.9859 4.9859 5.6617 5.6617 5.7323 5.7323 6.2327 6.2327 6.4408 6.4408 6.5644 6.5644 6.6425 6.6425 6.6801 6.6801 6.7102 6.7102 6.7593 6.7593 6.8052 6.8052 6.8900 6.8900 6.9513 6.9513 7.0107 7.0107 7.0413 7.0413 7.1195 7.1195 7.1616 7.1616 7.2177 7.2177 7.2521 7.2521 7.3498 7.3498 7.3641 7.3641 7.7464 7.7464 8.0060 8.0060 8.2184 8.2184 8.2770 8.2770 8.4747 8.4747 8.5513 8.5513 8.5897 8.5897 8.6938 8.6938 9.2564 9.2564 9.2881 9.2881 9.4458 9.4458 9.6283 9.6283 9.8514 9.8514 10.1395 10.1395 10.4518 10.4518 10.5391 10.5391 10.5906 10.5906 10.7142 10.7142 10.7708 10.7708 10.8733 10.8733 10.9188 10.9188 11.1395 11.1395 11.5558 11.5558 11.6888 11.6888 11.9208 11.9208 12.1736 12.1736 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 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10876 PWs) bands (ev): -32.7594 -32.7594 -32.7593 -32.7593 -32.7452 -32.7452 -32.7451 -32.7451 -13.8106 -13.8106 -13.8097 -13.8097 -13.7636 -13.7636 -13.7619 -13.7619 -12.4329 -12.4329 -12.4322 -12.4322 -12.3815 -12.3815 -12.3791 -12.3791 -12.3320 -12.3320 -12.3310 -12.3310 -12.2763 -12.2763 -12.2761 -12.2761 0.3221 0.3221 1.1758 1.1758 1.5791 1.5791 2.7176 2.7176 2.9782 2.9782 3.5075 3.5075 3.7171 3.7171 3.9046 3.9046 4.9857 4.9857 5.3807 5.3807 5.5212 5.5212 5.7695 5.7695 6.1539 6.1539 6.2922 6.2922 6.3505 6.3505 6.5562 6.5562 6.6034 6.6034 6.6312 6.6312 6.6979 6.6979 6.8053 6.8053 6.8843 6.8843 6.8951 6.8951 6.9414 6.9414 7.0097 7.0097 7.1559 7.1559 7.2006 7.2006 7.2473 7.2473 7.2624 7.2624 7.3399 7.3399 7.3605 7.3605 7.4007 7.4007 7.5334 7.5334 7.7743 7.7743 8.0540 8.0540 8.2545 8.2545 8.3353 8.3353 8.4585 8.4585 8.5748 8.5748 8.7532 8.7532 9.0054 9.0054 9.1008 9.1008 9.2302 9.2302 9.2498 9.2498 9.2772 9.2772 9.7638 9.7638 9.7740 9.7740 9.8902 9.8902 10.5101 10.5101 10.8175 10.8175 10.8419 10.8419 11.3786 11.3786 11.4279 11.4279 11.4571 11.4571 11.6117 11.6117 11.7044 11.7044 11.9521 11.9521 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 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 0.1268 ( 10884 PWs) bands (ev): -32.7594 -32.7594 -32.7594 -32.7594 -32.7452 -32.7452 -32.7452 -32.7452 -13.8104 -13.8104 -13.8100 -13.8100 -13.7632 -13.7632 -13.7623 -13.7623 -12.4328 -12.4328 -12.4323 -12.4323 -12.3810 -12.3810 -12.3797 -12.3797 -12.3318 -12.3318 -12.3313 -12.3313 -12.2763 -12.2763 -12.2761 -12.2761 0.4534 0.4534 0.8131 0.8131 1.9676 1.9676 2.4501 2.4501 3.0858 3.0858 3.3448 3.3448 3.8967 3.8967 4.0554 4.0554 5.0298 5.0298 5.1154 5.1154 5.6725 5.6725 5.8645 5.8645 5.9436 5.9436 6.0586 6.0586 6.3432 6.3432 6.3762 6.3762 6.6371 6.6371 6.7193 6.7193 6.7975 6.7975 6.8262 6.8262 6.8722 6.8722 6.9131 6.9131 7.0091 7.0091 7.0348 7.0348 7.1213 7.1213 7.1513 7.1513 7.2111 7.2111 7.2600 7.2600 7.3398 7.3398 7.3695 7.3695 7.4744 7.4744 7.6598 7.6598 7.9970 7.9970 8.0239 8.0239 8.2172 8.2172 8.3203 8.3203 8.3446 8.3446 8.6279 8.6279 8.7865 8.7865 8.9474 8.9474 9.1302 9.1302 9.1456 9.1456 9.2622 9.2622 9.4949 9.4949 9.5330 9.5330 9.7444 9.7444 10.0866 10.0866 10.4001 10.4001 10.6129 10.6129 10.8021 10.8021 11.0985 11.0985 11.3779 11.3779 11.5041 11.5041 11.7611 11.7611 12.1415 12.1415 12.1771 12.1771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6825 0.6825 0.1162 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1654-0.0000 ( 10902 PWs) bands (ev): -32.7593 -32.7593 -32.7593 -32.7593 -32.7452 -32.7452 -32.7452 -32.7452 -13.8095 -13.8095 -13.8090 -13.8090 -13.7640 -13.7640 -13.7632 -13.7632 -12.4312 -12.4312 -12.4305 -12.4305 -12.3825 -12.3825 -12.3809 -12.3809 -12.3311 -12.3311 -12.3302 -12.3302 -12.2777 -12.2777 -12.2774 -12.2774 0.5473 0.5473 1.1363 1.1363 1.3864 1.3864 2.0019 2.0019 3.0694 3.0694 3.5649 3.5649 4.5344 4.5344 4.6013 4.6013 5.1253 5.1253 5.3278 5.3278 5.5554 5.5554 5.7442 5.7442 5.8866 5.8866 6.0486 6.0486 6.1161 6.1161 6.2724 6.2724 6.4696 6.4696 6.4999 6.4999 6.6412 6.6412 6.6907 6.6907 6.9113 6.9113 6.9578 6.9578 6.9935 6.9935 7.0463 7.0463 7.1124 7.1124 7.1438 7.1438 7.2449 7.2449 7.3014 7.3014 7.3224 7.3224 7.3654 7.3654 7.4109 7.4109 7.5912 7.5912 7.8713 7.8713 8.0485 8.0485 8.0808 8.0808 8.1561 8.1561 8.3089 8.3089 8.5518 8.5518 8.5857 8.5857 8.6187 8.6187 9.0229 9.0229 9.3395 9.3395 9.4582 9.4582 9.6060 9.6060 9.6585 9.6585 9.9849 9.9849 10.0207 10.0207 10.5312 10.5312 10.6306 10.6306 11.2961 11.2961 11.3469 11.3469 11.3610 11.3610 11.6301 11.6301 11.8632 11.8632 12.0028 12.0028 12.1152 12.1152 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9698 0.9698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654 0.1268 ( 10895 PWs) bands (ev): -32.7593 -32.7593 -32.7593 -32.7593 -32.7452 -32.7452 -32.7452 -32.7452 -13.8094 -13.8094 -13.8091 -13.8091 -13.7638 -13.7638 -13.7634 -13.7634 -12.4310 -12.4310 -12.4307 -12.4307 -12.3821 -12.3821 -12.3813 -12.3813 -12.3309 -12.3309 -12.3304 -12.3304 -12.2777 -12.2777 -12.2774 -12.2774 0.6624 0.6624 0.9463 0.9463 1.5017 1.5017 1.7945 1.7945 3.3802 3.3802 3.7394 3.7394 4.4125 4.4125 4.6088 4.6088 5.0336 5.0336 5.0584 5.0584 5.5267 5.5267 5.5511 5.5511 5.8851 5.8851 6.0695 6.0695 6.2063 6.2063 6.2932 6.2932 6.4797 6.4797 6.5537 6.5537 6.6484 6.6484 6.7290 6.7290 6.9124 6.9124 6.9413 6.9413 7.0276 7.0276 7.0510 7.0510 7.0972 7.0972 7.1640 7.1640 7.2125 7.2125 7.2554 7.2554 7.3673 7.3673 7.4295 7.4295 7.5056 7.5056 7.6755 7.6755 7.8383 7.8383 7.9924 7.9924 8.0605 8.0605 8.1645 8.1645 8.4428 8.4428 8.5797 8.5797 8.6576 8.6576 8.8152 8.8152 8.8843 8.8843 9.2252 9.2252 9.4552 9.4552 9.5698 9.5698 9.7392 9.7392 9.8143 9.8143 10.0653 10.0653 10.1697 10.1697 11.0001 11.0001 11.1330 11.1330 11.4077 11.4077 11.4549 11.4549 11.7109 11.7109 11.8285 11.8285 12.0387 12.0387 12.1735 12.1735 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9756 0.9756 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10924 PWs) bands (ev): -32.7523 -32.7523 -32.7523 -32.7523 -32.7469 -32.7469 -32.7469 -32.7469 -13.8077 -13.8077 -13.8075 -13.8075 -13.7899 -13.7899 -13.7892 -13.7892 -12.4246 -12.4246 -12.4235 -12.4235 -12.4067 -12.4067 -12.4062 -12.4062 -12.3397 -12.3397 -12.3391 -12.3391 -12.3180 -12.3180 -12.3175 -12.3175 1.4133 1.4133 2.1135 2.1135 2.5550 2.5550 3.1411 3.1411 3.5740 3.5740 3.6726 3.6726 3.8831 3.8831 4.2263 4.2263 4.3845 4.3845 4.6316 4.6316 4.6364 4.6364 5.3822 5.3822 5.4404 5.4404 5.5879 5.5879 5.7035 5.7035 6.0366 6.0366 6.5320 6.5320 6.6035 6.6035 6.7179 6.7179 6.8950 6.8950 6.9579 6.9579 6.9831 6.9831 7.0646 7.0646 7.1457 7.1457 7.1761 7.1761 7.2027 7.2027 7.2452 7.2452 7.3065 7.3065 7.4061 7.4061 7.4280 7.4280 7.4881 7.4881 7.5524 7.5524 7.6396 7.6396 7.6786 7.6786 7.9495 7.9495 8.0331 8.0331 8.0644 8.0644 8.1070 8.1070 8.2125 8.2125 8.2478 8.2478 8.3164 8.3164 8.3420 8.3420 8.5539 8.5539 9.1756 9.1756 9.3168 9.3168 9.3782 9.3782 9.6836 9.6836 10.5996 10.5996 10.6072 10.6072 11.0256 11.0256 11.3183 11.3183 11.4122 11.4122 11.4452 11.4452 12.0231 12.0231 12.0738 12.0738 12.1186 12.1186 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1268 ( 10902 PWs) bands (ev): -32.7523 -32.7523 -32.7523 -32.7523 -32.7469 -32.7469 -32.7469 -32.7469 -13.8076 -13.8076 -13.8076 -13.8076 -13.7898 -13.7898 -13.7894 -13.7894 -12.4245 -12.4245 -12.4236 -12.4236 -12.4068 -12.4068 -12.4060 -12.4060 -12.3397 -12.3397 -12.3392 -12.3392 -12.3180 -12.3180 -12.3175 -12.3175 1.5242 1.5242 1.8258 1.8258 2.8869 2.8869 3.2395 3.2395 3.3131 3.3131 3.5235 3.5235 3.9677 3.9677 4.1512 4.1512 4.5515 4.5515 4.6448 4.6448 4.6565 4.6565 4.9351 4.9351 5.7875 5.7875 5.8101 5.8101 5.9888 5.9888 6.0333 6.0333 6.3350 6.3350 6.4271 6.4271 6.7342 6.7342 6.8902 6.8902 6.9071 6.9071 7.0090 7.0090 7.0607 7.0607 7.1178 7.1178 7.1833 7.1833 7.1988 7.1988 7.2778 7.2778 7.3277 7.3277 7.3946 7.3946 7.4235 7.4235 7.4944 7.4944 7.5553 7.5553 7.7100 7.7100 7.7279 7.7279 7.9001 7.9001 7.9378 7.9378 7.9992 7.9992 8.0298 8.0298 8.1386 8.1386 8.2102 8.2102 8.3598 8.3598 8.3943 8.3943 8.6916 8.6916 8.7788 8.7788 9.2281 9.2281 9.3705 9.3705 10.0831 10.0831 10.3134 10.3134 10.3302 10.3302 11.0241 11.0241 11.5949 11.5949 11.6657 11.6657 11.7557 11.7557 11.8819 11.8819 12.1048 12.1048 12.4180 12.4181 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1654-0.0000 ( 10907 PWs) bands (ev): -32.7523 -32.7523 -32.7523 -32.7523 -32.7469 -32.7469 -32.7469 -32.7469 -13.8074 -13.8074 -13.8073 -13.8073 -13.7902 -13.7902 -13.7898 -13.7898 -12.4249 -12.4249 -12.4241 -12.4241 -12.4080 -12.4080 -12.4076 -12.4076 -12.3379 -12.3379 -12.3376 -12.3376 -12.3175 -12.3175 -12.3170 -12.3170 1.6169 1.6169 2.1507 2.1507 2.3177 2.3177 2.9121 2.9121 3.3217 3.3217 3.7408 3.7408 3.8611 3.8611 4.1290 4.1290 4.4049 4.4049 4.4138 4.4138 5.0811 5.0811 5.4399 5.4399 5.4570 5.4570 5.9792 5.9792 6.1971 6.1971 6.3747 6.3747 6.5224 6.5224 6.5692 6.5692 6.7296 6.7296 6.8143 6.8143 6.8913 6.8913 6.9244 6.9244 6.9576 6.9576 7.1363 7.1363 7.1646 7.1646 7.2017 7.2017 7.2141 7.2141 7.2361 7.2361 7.3518 7.3518 7.4162 7.4162 7.4326 7.4326 7.6385 7.6385 7.6711 7.6711 7.8058 7.8058 7.8289 7.8289 7.9062 7.9062 7.9671 7.9671 8.1329 8.1329 8.2389 8.2389 8.3147 8.3147 8.3732 8.3732 8.5736 8.5736 8.7080 8.7080 8.7731 8.7731 9.1243 9.1243 9.1879 9.1879 9.3996 9.3996 9.7762 9.7762 10.8654 10.8654 10.9017 10.9017 11.1544 11.1544 11.4666 11.4666 11.6250 11.6250 11.9359 11.9359 12.0137 12.0137 12.1728 12.1728 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1654 0.1268 ( 10907 PWs) bands (ev): -32.7523 -32.7523 -32.7523 -32.7523 -32.7469 -32.7469 -32.7469 -32.7469 -13.8074 -13.8074 -13.8073 -13.8073 -13.7901 -13.7901 -13.7899 -13.7899 -12.4248 -12.4248 -12.4243 -12.4243 -12.4080 -12.4080 -12.4076 -12.4076 -12.3379 -12.3379 -12.3377 -12.3377 -12.3174 -12.3174 -12.3171 -12.3171 1.7114 1.7114 1.9496 1.9496 2.4906 2.4906 2.7559 2.7559 3.3857 3.3857 3.5686 3.5686 3.9953 3.9953 4.2351 4.2351 4.3818 4.3818 4.5429 4.5429 5.0782 5.0782 5.1825 5.1825 5.7347 5.7347 5.9498 5.9498 6.1871 6.1871 6.2198 6.2198 6.4860 6.4860 6.5860 6.5860 6.7261 6.7261 6.7649 6.7649 6.8544 6.8544 6.9090 6.9090 7.0328 7.0328 7.1122 7.1122 7.1492 7.1492 7.1854 7.1854 7.2249 7.2249 7.2547 7.2547 7.4100 7.4100 7.4601 7.4601 7.5234 7.5234 7.5972 7.5972 7.6606 7.6606 7.7133 7.7133 7.8431 7.8431 7.9567 7.9567 7.9919 7.9919 8.0890 8.0890 8.2391 8.2391 8.3635 8.3635 8.3920 8.3920 8.5271 8.5271 8.5905 8.5905 8.7851 8.7851 9.1960 9.1960 9.2226 9.2226 9.4977 9.4977 9.6306 9.6306 10.8484 10.8484 10.8937 10.8937 11.0670 11.0670 11.2548 11.2548 11.6512 11.6512 11.8210 11.8210 12.1320 12.1320 12.2703 12.2703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6375 0.6375 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 9.5054 ev ! total energy = -797.62921548 Ry Harris-Foulkes estimate = -797.62921548 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.29256168 Ry hartree contribution = 203.46991672 Ry xc contribution = -270.15122323 Ry ewald contribution = -495.65484254 Ry smearing contrib. (-TS) = -0.00050475 Ry convergence has been achieved in 14 iterations Writing output data file YAl3Ni.save init_run : 6.22s CPU 6.64s WALL ( 1 calls) electrons : 168.60s CPU 175.03s WALL ( 1 calls) Called by init_run: wfcinit : 5.21s CPU 5.47s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 144.50s CPU 147.64s WALL ( 14 calls) sum_band : 19.37s CPU 20.95s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.09s WALL ( 15 calls) newd : 4.74s CPU 6.53s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.69s WALL ( 348 calls) cegterg : 133.96s CPU 136.82s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.08s CPU 4.07s WALL ( 168 calls) addusdens : 2.30s CPU 3.74s WALL ( 14 calls) Called by *egterg: h_psi : 71.14s CPU 72.12s WALL ( 789 calls) s_psi : 18.75s CPU 18.68s WALL ( 789 calls) g_psi : 0.13s CPU 0.16s WALL ( 609 calls) cdiaghg : 30.82s CPU 31.23s WALL ( 777 calls) cegterg:over : 6.35s CPU 6.36s WALL ( 609 calls) cegterg:upda : 5.14s CPU 5.18s WALL ( 609 calls) cegterg:last : 2.60s CPU 2.56s WALL ( 187 calls) cdiaghg:chol : 2.05s CPU 2.04s WALL ( 777 calls) cdiaghg:inve : 1.58s CPU 1.55s WALL ( 777 calls) cdiaghg:para : 2.61s CPU 2.83s WALL ( 1554 calls) Called by h_psi: h_psi:vloc : 42.38s CPU 42.86s WALL ( 789 calls) h_psi:vnl : 28.48s CPU 28.94s WALL ( 789 calls) add_vuspsi : 14.97s CPU 15.36s WALL ( 789 calls) General routines calbec : 18.13s CPU 18.23s WALL ( 957 calls) fft : 0.17s CPU 0.20s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 46.28s CPU 46.88s WALL ( 326136 calls) interpolate : 0.08s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 18.46s CPU 18.66s WALL ( 326701 calls) PWSCF : 3m 0.14s CPU 3m 9.26s WALL This run was terminated on: 19:18:23 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=