Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 1 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 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 58 41 11 2668 1600 233 Max 59 42 12 2675 1608 240 Sum 2121 1511 413 96239 57771 8495 bravais-lattice index = 14 lattice parameter (alat) = 9.0728 a.u. unit-cell volume = 1571.5880 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 9.072763 celldm(2)= 1.374310 celldm(3)= 1.531212 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 1.374310 0.000000 ) a(3) = ( 0.000000 0.000000 1.531212 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.727638 -0.000000 ) b(3) = ( 0.000000 0.000000 0.653078 ) 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 atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7656058 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7656058 ) 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 0.2176925), wk = 0.0444444 k( 3) = ( 0.0000000 0.2425459 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2425459 0.2176925), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2176925), wk = 0.0888889 k( 7) = ( 0.2000000 0.2425459 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.2425459 0.2176925), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2176925), wk = 0.0888889 k( 11) = ( 0.4000000 0.2425459 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.2425459 0.2176925), wk = 0.0888889 k( 13) = ( -0.2000000 0.2425459 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.2425459 -0.2176925), wk = 0.0888889 k( 15) = ( -0.4000000 0.2425459 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.2425459 -0.2176925), 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: 96239 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 57771 G-vectors FFT dimensions: ( 40, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 422, 92) NL pseudopotentials 1.75 Mb ( 211, 544) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2675) G-vector shells 0.01 Mb ( 1335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 422, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 1.53 Mb ( 544, 2, 92) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 75.97183, renormalised to 76.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 50.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 14.3 secs total energy = -461.30228051 Ry Harris-Foulkes estimate = -463.53781008 Ry estimated scf accuracy < 2.65661000 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 5.5 total cpu time spent up to now is 24.5 secs total energy = -453.23713593 Ry Harris-Foulkes estimate = -473.04307648 Ry estimated scf accuracy < 124.97259398 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 34.1 secs total energy = -463.15813360 Ry Harris-Foulkes estimate = -463.25021642 Ry estimated scf accuracy < 0.51162001 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 1.1 total cpu time spent up to now is 39.1 secs total energy = -463.18332885 Ry Harris-Foulkes estimate = -463.19204183 Ry estimated scf accuracy < 0.03853853 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 46.3 secs total energy = -463.19260315 Ry Harris-Foulkes estimate = -463.19306416 Ry estimated scf accuracy < 0.00093400 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 4.4 total cpu time spent up to now is 56.0 secs total energy = -463.19237145 Ry Harris-Foulkes estimate = -463.19410308 Ry estimated scf accuracy < 0.01205182 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.1 total cpu time spent up to now is 62.8 secs total energy = -463.19320049 Ry Harris-Foulkes estimate = -463.19320395 Ry estimated scf accuracy < 0.00000743 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 4.1 total cpu time spent up to now is 72.0 secs total energy = -463.19320720 Ry Harris-Foulkes estimate = -463.19321061 Ry estimated scf accuracy < 0.00001017 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 2.1 total cpu time spent up to now is 77.9 secs total energy = -463.19320869 Ry Harris-Foulkes estimate = -463.19320906 Ry estimated scf accuracy < 0.00000153 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 1.8 total cpu time spent up to now is 83.0 secs total energy = -463.19320886 Ry Harris-Foulkes estimate = -463.19320887 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 4.1 total cpu time spent up to now is 92.1 secs total energy = -463.19320889 Ry Harris-Foulkes estimate = -463.19320890 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 1.1 total cpu time spent up to now is 97.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7227 PWs) bands (ev): -1.7051 -1.7051 0.9961 0.9961 1.0022 1.0022 1.5170 1.5170 1.7280 1.7280 3.7287 3.7287 3.9380 3.9380 3.9698 3.9698 4.1674 4.1674 4.1988 4.1988 4.5080 4.5080 5.4674 5.4674 5.4996 5.4996 5.6729 5.6729 5.9003 5.9003 6.1225 6.1225 6.1620 6.1620 6.1666 6.1666 6.2018 6.2018 6.2133 6.2133 6.3396 6.3396 6.4320 6.4320 6.4997 6.4997 6.6030 6.6030 6.6418 6.6418 6.6987 6.6987 6.7476 6.7476 6.7810 6.7810 6.8436 6.8436 7.1247 7.1247 7.4013 7.4013 7.4944 7.4944 7.8153 7.8153 8.3311 8.3311 8.4638 8.4638 8.5284 8.5284 8.7230 8.7230 8.7700 8.7700 8.9176 8.9176 9.6620 9.6620 10.9367 10.9367 11.0547 11.0547 11.2398 11.2398 11.3104 11.3104 11.3957 11.3957 11.5198 11.5198 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 0.0000 0.0000 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 0.2177 ( 7226 PWs) bands (ev): -1.3974 -1.3974 -0.4843 -0.4843 1.8005 1.8005 2.0079 2.0079 2.6293 2.6293 2.8249 2.8249 2.9521 2.9521 4.2267 4.2267 4.6979 4.6979 4.8278 4.8278 4.8771 4.8771 5.1727 5.1727 5.3186 5.3186 5.6734 5.6734 5.7602 5.7602 5.9066 5.9066 6.1227 6.1227 6.1907 6.1907 6.2439 6.2439 6.3174 6.3174 6.3975 6.3975 6.4814 6.4814 6.5647 6.5647 6.6427 6.6427 6.6635 6.6635 6.6996 6.6996 6.7556 6.7556 6.8835 6.8835 7.0473 7.0473 7.2102 7.2102 7.2230 7.2230 7.2330 7.2330 7.6593 7.6593 7.7695 7.7695 8.4987 8.4987 8.5218 8.5218 8.6344 8.6344 8.7152 8.7152 9.5191 9.5191 10.0642 10.0642 10.0982 10.0982 10.3803 10.3803 10.4732 10.4732 10.7370 10.7370 10.8980 10.8980 11.0472 11.0472 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 0.0000 0.0000 0.0000 0.0000 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 0.2425-0.0000 ( 7216 PWs) bands (ev): -1.3241 -1.3241 -0.1969 -0.1969 1.3408 1.3408 1.3766 1.3766 2.3302 2.3302 2.4847 2.4847 3.8814 3.8814 4.3255 4.3255 4.5882 4.5882 5.2820 5.2820 5.2896 5.2896 5.3273 5.3273 5.5550 5.5550 5.6169 5.6169 5.6894 5.6894 5.9523 5.9523 6.0270 6.0270 6.0604 6.0604 6.1274 6.1274 6.2984 6.2984 6.3055 6.3055 6.4014 6.4014 6.4540 6.4540 6.6352 6.6352 6.6427 6.6427 6.6928 6.6928 6.8076 6.8076 6.9075 6.9075 7.2333 7.2333 7.4476 7.4476 7.5298 7.5298 7.5670 7.5670 8.0393 8.0393 8.1965 8.1965 8.2695 8.2695 8.3197 8.3197 8.4136 8.4136 8.8030 8.8030 8.9283 8.9283 9.8373 9.8373 10.0233 10.0233 10.2157 10.2157 10.2714 10.2714 10.5664 10.5664 11.1309 11.1309 11.1475 11.1475 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 0.0000 0.0000 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 0.2425 0.2177 ( 7242 PWs) bands (ev): -1.0185 -1.0185 -0.1117 -0.1117 0.1020 0.1020 0.9860 0.9860 3.2753 3.2753 3.9668 3.9668 4.2748 4.2748 4.5884 4.5884 4.7104 4.7104 4.7721 4.7721 5.0252 5.0252 5.2064 5.2064 5.2218 5.2218 5.5981 5.5981 5.7538 5.7538 5.8120 5.8120 5.9168 5.9168 6.0092 6.0092 6.1449 6.1449 6.2121 6.2121 6.2539 6.2539 6.4023 6.4023 6.4739 6.4739 6.6293 6.6293 6.6619 6.6619 6.6775 6.6775 6.7204 6.7204 6.8771 6.8771 7.1477 7.1477 7.1674 7.1674 7.2467 7.2467 7.5205 7.5205 7.6132 7.6132 7.9309 7.9309 8.1412 8.1412 8.2426 8.2426 8.2660 8.2660 8.4693 8.4693 8.8633 8.8633 9.5239 9.5239 10.2323 10.2323 10.5921 10.5921 10.7354 10.7354 11.3893 11.3893 11.5189 11.5189 11.5833 11.5833 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 0.0000 0.0000 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 ( 7243 PWs) bands (ev): -1.4474 -1.4474 1.2238 1.2238 1.2353 1.2353 1.7545 1.7545 1.9624 1.9624 2.3229 2.3229 3.9230 3.9230 4.1451 4.1451 4.2482 4.2482 4.2772 4.2772 4.4381 4.4381 4.8685 4.8685 5.0038 5.0038 5.1377 5.1377 5.8200 5.8200 5.9481 5.9481 5.9886 5.9886 6.0462 6.0462 6.2992 6.2992 6.3445 6.3445 6.4202 6.4202 6.4420 6.4420 6.5022 6.5022 6.5604 6.5604 6.6623 6.6623 6.6811 6.6811 6.7989 6.7989 6.8261 6.8261 6.9072 6.9072 7.1205 7.1205 7.2384 7.2384 7.2878 7.2878 7.3160 7.3160 7.6160 7.6160 8.4355 8.4355 8.6207 8.6207 8.8597 8.8597 9.1985 9.1985 9.3576 9.3576 9.4615 9.4615 10.8026 10.8026 11.2073 11.2073 11.4161 11.4161 11.5055 11.5055 11.5673 11.5673 12.1158 12.1158 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 0.9511 0.9511 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2177 ( 7220 PWs) bands (ev): -1.1415 -1.1415 -0.2344 -0.2344 2.0342 2.0342 2.2373 2.2373 2.5358 2.5358 2.8512 2.8512 3.0347 3.0347 3.2175 3.2175 3.3738 3.3738 4.9063 4.9063 5.0134 5.0134 5.2310 5.2310 5.4339 5.4339 5.4808 5.4808 5.7047 5.7047 5.8217 5.8217 6.0320 6.0320 6.1338 6.1338 6.2476 6.2476 6.3173 6.3173 6.3535 6.3535 6.4702 6.4702 6.5277 6.5277 6.5803 6.5803 6.6091 6.6091 6.7244 6.7244 6.8265 6.8265 6.8808 6.8808 7.0247 7.0247 7.1247 7.1247 7.2955 7.2955 7.3451 7.3451 7.4331 7.4331 7.5292 7.5292 8.1094 8.1094 8.1495 8.1495 8.2083 8.2083 8.9279 8.9279 9.6535 9.6535 10.3234 10.3234 10.4797 10.4797 10.6318 10.6318 11.1312 11.1312 11.1591 11.1591 11.7188 11.7188 11.7996 11.7996 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 0.0000 0.0000 0.0000 0.0000 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 0.2425-0.0000 ( 7214 PWs) bands (ev): -1.0681 -1.0681 0.0535 0.0535 1.5712 1.5712 1.6011 1.6011 2.5508 2.5508 2.6376 2.6376 2.7127 2.7127 3.5939 3.5939 4.2180 4.2180 4.6739 4.6739 4.9264 4.9264 5.2208 5.2208 5.3265 5.3265 5.6110 5.6110 5.7787 5.7787 5.8820 5.8820 6.0874 6.0874 6.1330 6.1330 6.2406 6.2406 6.3800 6.3800 6.3889 6.3889 6.4658 6.4658 6.4933 6.4933 6.5958 6.5958 6.6118 6.6118 6.6757 6.6757 6.7813 6.7813 6.8194 6.8194 6.9244 6.9244 7.2435 7.2435 7.3390 7.3390 7.4650 7.4650 7.8189 7.8189 7.9942 7.9942 8.2027 8.2027 8.3352 8.3352 8.9917 8.9917 9.3091 9.3091 9.4674 9.4674 9.9540 9.9540 10.7011 10.7011 10.7172 10.7172 10.9988 10.9988 11.1184 11.1184 11.2282 11.2282 11.6966 11.6966 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 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 0.2425 0.2177 ( 7239 PWs) bands (ev): -0.7642 -0.7642 0.1362 0.1362 0.3503 0.3503 1.2265 1.2265 2.8650 2.8650 3.5306 3.5306 3.6609 3.6609 3.7447 3.7447 4.2885 4.2885 4.4432 4.4432 4.6613 4.6613 5.0095 5.0095 5.2107 5.2107 5.7689 5.7689 5.8128 5.8128 5.9705 5.9705 6.0795 6.0795 6.1406 6.1406 6.2414 6.2414 6.2956 6.2956 6.3712 6.3712 6.4159 6.4159 6.4714 6.4714 6.5669 6.5669 6.6513 6.6513 6.7460 6.7460 6.7950 6.7950 6.8557 6.8557 6.9913 6.9913 7.0614 7.0614 7.2534 7.2534 7.4297 7.4297 7.5147 7.5147 7.8826 7.8826 8.2812 8.2812 8.6233 8.6233 8.9103 8.9103 9.1075 9.1075 9.2312 9.2312 9.8569 9.8569 10.2401 10.2401 10.3238 10.3238 10.4751 10.4751 10.9154 10.9154 11.0554 11.0554 11.2299 11.2299 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 0.9999 0.9999 0.6364 0.6364 0.0000 0.0000 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 ( 7228 PWs) bands (ev): -0.6828 -0.6828 0.5511 0.5511 1.9243 1.9243 2.0689 2.0689 2.4398 2.4398 2.6332 2.6332 3.0311 3.0311 3.2394 3.2394 3.5859 3.5859 3.7776 3.7776 4.4528 4.4528 4.6161 4.6161 5.0633 5.0633 5.1134 5.1134 5.3809 5.3809 5.4431 5.4431 5.7886 5.7886 5.9002 5.9002 6.2747 6.2747 6.3301 6.3301 6.4524 6.4524 6.4567 6.4567 6.4962 6.4962 6.5540 6.5540 6.6078 6.6078 6.6244 6.6244 6.6743 6.6743 6.7532 6.7532 6.8742 6.8742 6.8990 6.8990 7.1135 7.1135 7.2052 7.2052 7.4587 7.4587 7.6855 7.6855 7.9430 7.9430 8.1074 8.1074 8.1507 8.1507 8.4791 8.4791 10.0264 10.0264 11.2019 11.2019 11.3346 11.3346 11.5920 11.5920 12.3738 12.3738 12.5736 12.5736 13.3233 13.3234 13.3869 13.3869 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 0.0000 0.0000 0.0000 0.0000 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 0.2177 ( 7211 PWs) bands (ev): -0.3843 -0.3843 0.4554 0.4554 0.9487 0.9487 1.7606 1.7606 2.7052 2.7052 2.8907 2.8907 3.4396 3.4396 3.6598 3.6598 3.7994 3.7994 3.9911 3.9911 4.0205 4.0205 4.6048 4.6048 4.7761 4.7761 4.7946 4.7946 5.7342 5.7342 5.8542 5.8542 5.9809 5.9809 6.0701 6.0701 6.2138 6.2138 6.3014 6.3014 6.4169 6.4169 6.4481 6.4481 6.5021 6.5021 6.5579 6.5579 6.5977 6.5977 6.6654 6.6654 6.7157 6.7157 6.7648 6.7648 6.9207 6.9207 6.9840 6.9840 7.0258 7.0258 7.1903 7.1903 7.3258 7.3258 7.4314 7.4314 8.0310 8.0310 8.1271 8.1271 8.6214 8.6214 9.3480 9.3480 9.5654 9.5654 9.6153 9.6153 11.0458 11.0458 11.1057 11.1057 11.2725 11.2725 11.9347 11.9347 12.3649 12.3649 12.5389 12.5389 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.2425-0.0000 ( 7232 PWs) bands (ev): -0.3089 -0.3089 0.7887 0.7887 0.9211 0.9211 1.9741 1.9741 2.2516 2.2516 2.4406 2.4406 3.1948 3.1948 3.3373 3.3373 3.4177 3.4177 3.6540 3.6540 4.1873 4.1873 4.4403 4.4403 4.8443 4.8443 5.6707 5.6707 5.7686 5.7686 5.9327 5.9327 6.0217 6.0217 6.0617 6.0617 6.2676 6.2676 6.3690 6.3690 6.4519 6.4519 6.5009 6.5009 6.5329 6.5329 6.5520 6.5520 6.5887 6.5887 6.6230 6.6230 6.7551 6.7551 6.7733 6.7733 6.8667 6.8667 6.8975 6.8975 7.1808 7.1808 7.4217 7.4217 7.4590 7.4590 7.5150 7.5150 8.5173 8.5173 8.9439 8.9439 9.1428 9.1428 9.8108 9.8108 10.3296 10.3296 10.3335 10.3335 10.8513 10.8513 11.5187 11.5187 11.5296 11.5296 11.7228 11.7228 11.7809 11.7809 11.8310 11.8310 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2425 0.2177 ( 7208 PWs) bands (ev): -0.0128 -0.0128 0.8204 0.8204 1.0795 1.0795 1.3008 1.3008 1.9022 1.9022 2.1165 2.1165 2.3523 2.3523 3.1127 3.1127 4.1224 4.1224 4.6656 4.6656 4.8380 4.8380 5.1385 5.1385 5.3480 5.3480 5.5021 5.5021 5.7792 5.7792 5.9970 5.9970 6.0596 6.0596 6.1100 6.1100 6.2476 6.2476 6.3244 6.3244 6.3883 6.3883 6.4355 6.4355 6.4725 6.4725 6.5133 6.5133 6.6518 6.6518 6.6911 6.6911 6.8051 6.8051 6.8589 6.8589 6.8782 6.8782 6.9153 6.9153 7.2768 7.2768 7.3775 7.3775 7.4979 7.4979 7.6067 7.6067 7.9628 7.9628 8.3422 8.3422 8.8290 8.8290 9.1525 9.1525 9.4486 9.4486 9.9897 9.9897 10.3979 10.3979 10.7594 10.7594 10.8321 10.8321 11.0775 11.0775 11.6803 11.6803 11.8807 11.8807 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2425-0.0000 ( 7214 PWs) bands (ev): -1.0681 -1.0681 0.0535 0.0535 1.5712 1.5712 1.6011 1.6011 2.5508 2.5508 2.6376 2.6376 2.7127 2.7127 3.5939 3.5939 4.2180 4.2180 4.6739 4.6739 4.9263 4.9263 5.2208 5.2208 5.3265 5.3265 5.6110 5.6110 5.7787 5.7787 5.8820 5.8820 6.0874 6.0874 6.1330 6.1330 6.2406 6.2406 6.3800 6.3800 6.3889 6.3889 6.4658 6.4658 6.4933 6.4933 6.5958 6.5958 6.6118 6.6118 6.6757 6.6757 6.7813 6.7813 6.8194 6.8194 6.9244 6.9244 7.2435 7.2435 7.3390 7.3390 7.4650 7.4650 7.8189 7.8189 7.9942 7.9942 8.2027 8.2027 8.3352 8.3352 8.9917 8.9917 9.3091 9.3091 9.4674 9.4674 9.9540 9.9540 10.7011 10.7011 10.7171 10.7171 10.9988 10.9988 11.1185 11.1185 11.2282 11.2282 11.6966 11.6966 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 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 0.2425-0.2177 ( 7239 PWs) bands (ev): -0.7642 -0.7642 0.1362 0.1362 0.3503 0.3503 1.2265 1.2265 2.8650 2.8650 3.5306 3.5306 3.6609 3.6609 3.7447 3.7447 4.2885 4.2885 4.4432 4.4432 4.6613 4.6613 5.0095 5.0095 5.2107 5.2107 5.7689 5.7689 5.8128 5.8128 5.9705 5.9705 6.0795 6.0795 6.1406 6.1406 6.2414 6.2414 6.2956 6.2956 6.3712 6.3712 6.4159 6.4159 6.4714 6.4714 6.5669 6.5669 6.6513 6.6513 6.7460 6.7460 6.7950 6.7950 6.8557 6.8557 6.9913 6.9913 7.0614 7.0614 7.2534 7.2534 7.4297 7.4297 7.5147 7.5147 7.8826 7.8826 8.2812 8.2812 8.6233 8.6233 8.9103 8.9103 9.1075 9.1075 9.2312 9.2312 9.8569 9.8569 10.2401 10.2401 10.3238 10.3238 10.4751 10.4751 10.9154 10.9154 11.0554 11.0554 11.2299 11.2299 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 0.9999 0.9999 0.6364 0.6364 0.0000 0.0000 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 0.2425 0.0000 ( 7232 PWs) bands (ev): -0.3089 -0.3089 0.7887 0.7887 0.9211 0.9211 1.9741 1.9741 2.2516 2.2516 2.4406 2.4406 3.1948 3.1948 3.3373 3.3373 3.4177 3.4177 3.6540 3.6540 4.1873 4.1873 4.4403 4.4403 4.8443 4.8443 5.6707 5.6707 5.7686 5.7686 5.9327 5.9327 6.0217 6.0217 6.0617 6.0617 6.2676 6.2676 6.3690 6.3690 6.4519 6.4519 6.5009 6.5009 6.5329 6.5329 6.5520 6.5520 6.5887 6.5887 6.6230 6.6230 6.7551 6.7551 6.7733 6.7733 6.8667 6.8667 6.8975 6.8975 7.1808 7.1808 7.4217 7.4217 7.4590 7.4590 7.5150 7.5150 8.5173 8.5173 8.9439 8.9439 9.1428 9.1428 9.8108 9.8108 10.3296 10.3296 10.3335 10.3335 10.8513 10.8513 11.5187 11.5187 11.5296 11.5296 11.7228 11.7228 11.7809 11.7809 11.8310 11.8310 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2425-0.2177 ( 7208 PWs) bands (ev): -0.0128 -0.0128 0.8204 0.8204 1.0795 1.0795 1.3008 1.3008 1.9022 1.9022 2.1165 2.1165 2.3523 2.3523 3.1127 3.1127 4.1224 4.1224 4.6656 4.6656 4.8380 4.8380 5.1385 5.1385 5.3480 5.3480 5.5021 5.5021 5.7792 5.7792 5.9970 5.9970 6.0596 6.0596 6.1100 6.1100 6.2476 6.2476 6.3244 6.3244 6.3883 6.3883 6.4355 6.4355 6.4725 6.4725 6.5133 6.5133 6.6518 6.6518 6.6911 6.6911 6.8051 6.8051 6.8589 6.8589 6.8782 6.8782 6.9153 6.9153 7.2768 7.2768 7.3775 7.3775 7.4979 7.4979 7.6067 7.6067 7.9628 7.9628 8.3422 8.3422 8.8290 8.8290 9.1525 9.1525 9.4486 9.4486 9.9897 9.9897 10.3979 10.3979 10.7594 10.7594 10.8321 10.8321 11.0775 11.0775 11.6802 11.6802 11.8807 11.8807 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2388 ev ! total energy = -463.19320889 Ry Harris-Foulkes estimate = -463.19320889 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.30695463 Ry hartree contribution = 147.92873586 Ry xc contribution = -198.59189777 Ry ewald contribution = -263.22282899 Ry smearing contrib. (-TS) = -0.00026336 Ry convergence has been achieved in 12 iterations Writing output data file Al3Ni.save init_run : 3.37s CPU 3.48s WALL ( 1 calls) electrons : 88.17s CPU 88.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.67s CPU 75.33s WALL ( 12 calls) sum_band : 10.94s CPU 11.02s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 2.58s CPU 2.63s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.36s WALL ( 400 calls) cegterg : 68.47s CPU 69.05s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.52s CPU 3.48s WALL ( 192 calls) addusdens : 0.92s CPU 0.92s WALL ( 12 calls) Called by *egterg: h_psi : 40.27s CPU 40.71s WALL ( 804 calls) s_psi : 10.76s CPU 10.78s WALL ( 804 calls) g_psi : 0.08s CPU 0.09s WALL ( 596 calls) cdiaghg : 12.74s CPU 12.87s WALL ( 788 calls) cegterg:over : 2.70s CPU 2.70s WALL ( 596 calls) cegterg:upda : 2.06s CPU 2.06s WALL ( 596 calls) cegterg:last : 0.92s CPU 0.93s WALL ( 209 calls) cdiaghg:chol : 0.78s CPU 0.80s WALL ( 788 calls) cdiaghg:inve : 0.55s CPU 0.57s WALL ( 788 calls) cdiaghg:para : 1.04s CPU 1.01s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 24.90s CPU 25.26s WALL ( 804 calls) h_psi:vnl : 15.25s CPU 15.30s WALL ( 804 calls) add_vuspsi : 8.45s CPU 8.45s WALL ( 804 calls) General routines calbec : 8.93s CPU 9.01s WALL ( 996 calls) fft : 0.14s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 26.92s CPU 27.52s WALL ( 257568 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 9.53s CPU 9.99s WALL ( 258055 calls) PWSCF : 1m34.74s CPU 1m39.68s WALL This run was terminated on: 19:16:41 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=