Program PWSCF v.5.1.1 starts on 14Nov2015 at 15: 2:56 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 42 12 1616 842 132 Max 65 43 13 1619 855 135 Sum 3115 2053 595 77695 40841 6359 bravais-lattice index = 14 lattice parameter (alat) = 13.2959 a.u. unit-cell volume = 1110.2927 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.295923 celldm(2)= 1.000000 celldm(3)= 0.545446 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.545446 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.833364 ) PseudoPot. # 1 for Ni read from file: /home/autes/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: /home/autes/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: /home/autes/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) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3055606), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6111212), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9166819), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3055606), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6111212), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9166819), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3055606), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6111212), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9166819), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3055606), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6111212), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9166819), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 77695 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 40841 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 214, 86) NL pseudopotentials 0.50 Mb ( 107, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1619) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 214, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.98025, renormalised to 72.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 71.8 secs per-process dynamical memory: 58.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 88.7 secs total energy = -566.83048968 Ry Harris-Foulkes estimate = -568.01286213 Ry estimated scf accuracy < 2.44871395 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 4.0 total cpu time spent up to now is 105.6 secs total energy = -565.93126294 Ry Harris-Foulkes estimate = -568.93920812 Ry estimated scf accuracy < 22.10027681 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.1 total cpu time spent up to now is 119.4 secs total energy = -567.68759430 Ry Harris-Foulkes estimate = -567.76911119 Ry estimated scf accuracy < 0.39302982 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs total energy = -567.70333915 Ry Harris-Foulkes estimate = -567.72529078 Ry estimated scf accuracy < 0.08783723 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 3.2 total cpu time spent up to now is 143.7 secs total energy = -567.71397360 Ry Harris-Foulkes estimate = -567.73431646 Ry estimated scf accuracy < 0.18311405 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.4 total cpu time spent up to now is 152.6 secs total energy = -567.71897696 Ry Harris-Foulkes estimate = -567.72163088 Ry estimated scf accuracy < 0.01632611 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 3.2 total cpu time spent up to now is 163.9 secs total energy = -567.72128320 Ry Harris-Foulkes estimate = -567.72131269 Ry estimated scf accuracy < 0.00030424 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 5.3 total cpu time spent up to now is 183.8 secs total energy = -567.72154369 Ry Harris-Foulkes estimate = -567.72153514 Ry estimated scf accuracy < 0.00005144 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.4 total cpu time spent up to now is 194.6 secs total energy = -567.72147157 Ry Harris-Foulkes estimate = -567.72155732 Ry estimated scf accuracy < 0.00029499 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 3.9 total cpu time spent up to now is 211.2 secs total energy = -567.72151107 Ry Harris-Foulkes estimate = -567.72154322 Ry estimated scf accuracy < 0.00018345 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.7 total cpu time spent up to now is 223.6 secs total energy = -567.72152695 Ry Harris-Foulkes estimate = -567.72152740 Ry estimated scf accuracy < 0.00000192 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 3.8 total cpu time spent up to now is 238.1 secs total energy = -567.72152768 Ry Harris-Foulkes estimate = -567.72152778 Ry estimated scf accuracy < 0.00000101 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.1 total cpu time spent up to now is 246.7 secs total energy = -567.72152769 Ry Harris-Foulkes estimate = -567.72152773 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.8 total cpu time spent up to now is 257.1 secs total energy = -567.72152771 Ry Harris-Foulkes estimate = -567.72152771 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.2 total cpu time spent up to now is 268.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5121 PWs) bands (ev): -31.3909 -31.3909 -31.3652 -31.3652 -31.3651 -31.3651 -12.4523 -12.4523 -12.4445 -12.4445 -12.3452 -12.3452 -11.1127 -11.1127 -11.0947 -11.0947 -10.9612 -10.9612 -10.9173 -10.9173 -10.9049 -10.9049 -10.8784 -10.8784 2.3955 2.3955 5.8974 5.8974 5.8981 5.8981 5.9428 5.9428 7.4667 7.4667 7.4669 7.4669 7.9461 7.9461 7.9936 7.9936 8.3606 8.3606 8.4123 8.4123 8.5215 8.5215 8.5436 8.5436 8.6457 8.6457 8.8080 8.8080 8.8549 8.8549 8.8886 8.8886 9.0641 9.0641 9.0823 9.0823 9.2646 9.2646 9.3269 9.3269 9.3930 9.3930 9.4546 9.4546 11.5850 11.5850 11.6219 11.6219 11.6534 11.6534 11.6866 11.6866 11.7197 11.7197 12.6365 12.6365 12.6544 12.6544 12.7489 12.7489 12.7649 12.7649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3056 ( 5115 PWs) bands (ev): -31.3882 -31.3882 -31.3628 -31.3628 -31.3628 -31.3628 -12.4582 -12.4582 -12.4521 -12.4515 -12.3582 -12.3582 -11.1123 -11.1123 -11.0905 -11.0905 -10.9886 -10.9870 -10.9419 -10.9419 -10.9380 -10.9380 -10.8796 -10.8787 2.7087 2.7087 5.9349 5.9426 5.9727 5.9727 6.1798 6.1798 7.6218 7.6317 7.6317 7.6454 7.8686 7.8686 7.9608 7.9608 8.4019 8.4019 8.4548 8.5012 8.5172 8.5172 8.5514 8.6181 8.6742 8.6742 8.7712 8.7712 8.8678 8.8876 8.8876 8.9373 9.0088 9.0139 9.0153 9.0153 9.3129 9.3610 9.3822 9.4046 9.4302 9.4302 9.5096 9.5096 10.1871 10.1871 11.4222 11.4276 11.4276 11.4333 11.6704 11.6704 11.8447 11.8447 12.3186 12.3292 12.3378 12.3378 12.7757 12.7817 12.7828 12.7828 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 0.0000 0.0000 0.0000 0.0000 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 0.6111 ( 5127 PWs) bands (ev): -31.3828 -31.3828 -31.3579 -31.3579 -31.3579 -31.3579 -12.4717 -12.4717 -12.4683 -12.4677 -12.3866 -12.3866 -11.1203 -11.1203 -11.0867 -11.0867 -11.0447 -11.0434 -10.9958 -10.9958 -10.9786 -10.9786 -10.8748 -10.8742 3.5690 3.5690 5.9894 6.0008 6.0034 6.0034 6.8606 6.8606 7.0843 7.0843 7.5010 7.5010 7.8645 7.9185 7.9185 7.9333 8.5452 8.5493 8.5493 8.6540 8.6699 8.6893 8.6893 8.7491 8.7569 8.7569 8.7978 8.8117 8.8117 8.8867 8.9911 9.0232 9.0366 9.0366 9.1167 9.1167 9.3026 9.3026 9.3271 9.3577 9.4311 9.4311 9.7904 9.8113 9.8113 9.8326 10.4656 10.4656 10.6959 10.7302 10.7302 10.7536 11.5239 11.5239 12.6508 12.6806 12.6806 12.6858 12.7451 12.7451 12.7614 12.7729 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 0.6378 0.1245 0.1245 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9167 ( 5066 PWs) bands (ev): -31.3801 -31.3801 -31.3555 -31.3555 -31.3554 -31.3554 -12.4794 -12.4794 -12.4769 -12.4769 -12.4019 -12.4019 -11.1301 -11.1301 -11.0903 -11.0903 -11.0718 -11.0718 -11.0167 -11.0167 -10.9896 -10.9896 -10.8710 -10.8710 4.4044 4.4044 5.9246 5.9246 6.0038 6.0038 6.0091 6.0091 7.3127 7.3127 7.5036 7.5036 8.0834 8.0834 8.1294 8.1294 8.6141 8.6141 8.6206 8.6206 8.6628 8.6628 8.6907 8.6907 8.8099 8.8099 8.8924 8.8924 9.0097 9.0097 9.0267 9.0267 9.0843 9.0843 9.2215 9.2215 9.2354 9.2354 9.2796 9.2796 9.3301 9.3301 9.3867 9.3867 10.2095 10.2095 10.2515 10.2515 10.4940 10.4940 10.5221 10.5221 11.3721 11.3721 12.4339 12.4339 12.4657 12.4657 13.2278 13.2283 13.2944 13.2951 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 k = 0.0000 0.2887-0.0000 ( 5114 PWs) bands (ev): -31.3876 -31.3876 -31.3684 -31.3684 -31.3652 -31.3652 -12.4488 -12.4468 -12.4350 -12.4326 -12.3583 -12.3580 -11.1072 -11.1015 -11.0809 -11.0722 -10.9624 -10.9592 -10.9353 -10.9330 -10.9086 -10.9029 -10.8969 -10.8887 2.6276 2.6277 4.9305 4.9366 5.6812 5.7009 6.3723 6.3878 7.2143 7.2257 7.9116 7.9131 8.0597 8.0726 8.2834 8.2907 8.3427 8.3489 8.4574 8.4586 8.5078 8.5194 8.5970 8.6005 8.7064 8.7086 8.8114 8.8125 8.8407 8.8418 8.9581 8.9595 9.0072 9.0357 9.0871 9.0944 9.1482 9.1672 9.1706 9.2271 9.7771 9.7996 9.9735 9.9966 10.8617 10.8808 11.3178 11.3189 11.4004 11.4302 11.7004 11.7006 11.7654 11.7735 12.2088 12.2268 12.3240 12.3394 12.8083 12.8085 13.0743 13.0761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.3056 ( 5109 PWs) bands (ev): -31.3849 -31.3849 -31.3660 -31.3660 -31.3628 -31.3628 -12.4553 -12.4533 -12.4426 -12.4402 -12.3704 -12.3700 -11.1071 -11.1005 -11.0779 -11.0675 -10.9843 -10.9812 -10.9625 -10.9617 -10.9382 -10.9298 -10.9029 -10.8960 2.9191 2.9193 5.1320 5.1386 5.7666 5.7837 6.6245 6.6412 7.3072 7.3126 7.9412 7.9513 8.0908 8.0982 8.2070 8.2334 8.3463 8.3632 8.4998 8.5124 8.5545 8.5936 8.6016 8.6529 8.6698 8.7049 8.7672 8.8280 8.8407 8.8909 8.9340 8.9580 8.9785 8.9977 9.0551 9.0956 9.1473 9.1763 9.1841 9.1974 9.8641 9.9011 10.0182 10.0471 10.1735 10.1789 10.6961 10.7096 11.1226 11.1343 11.5690 11.5740 11.7361 11.7424 12.0095 12.0178 12.4527 12.4742 12.6498 12.6584 12.9907 13.0001 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 0.6357 0.3915 0.0000 0.0000 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 0.2887 0.6111 ( 5087 PWs) bands (ev): -31.3796 -31.3796 -31.3611 -31.3611 -31.3580 -31.3580 -12.4701 -12.4682 -12.4593 -12.4570 -12.3967 -12.3964 -11.1157 -11.1101 -11.0750 -11.0655 -11.0373 -11.0354 -11.0158 -11.0113 -10.9800 -10.9674 -10.9002 -10.8959 3.7043 3.7045 5.5762 5.5820 5.9101 5.9185 7.1579 7.1654 7.2271 7.2350 7.4578 7.4738 7.9433 7.9599 8.1052 8.1302 8.4798 8.5101 8.5418 8.5636 8.6327 8.6768 8.6793 8.7297 8.7696 8.8069 8.8170 8.8359 8.8508 8.8929 8.9566 8.9916 9.0163 9.0229 9.0901 9.1026 9.1972 9.2633 9.2890 9.3245 9.4499 9.4749 9.7749 9.7975 10.2080 10.2221 10.3412 10.3595 10.5472 10.5819 10.7190 10.7351 11.1883 11.1919 12.1478 12.1625 12.4384 12.4583 13.0587 13.1006 13.1198 13.1252 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 0.9999 0.2449 0.0899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9167 ( 5082 PWs) bands (ev): -31.3769 -31.3769 -31.3586 -31.3586 -31.3556 -31.3556 -12.4784 -12.4765 -12.4684 -12.4663 -12.4110 -12.4107 -11.1258 -11.1217 -11.0820 -11.0777 -11.0623 -11.0613 -11.0344 -11.0254 -10.9913 -10.9776 -10.8967 -10.8931 4.3979 4.3979 5.8811 5.8813 5.9679 5.9683 6.1802 6.1806 7.3596 7.3604 7.7388 7.7473 7.9820 8.0204 8.0511 8.0916 8.4936 8.5388 8.6221 8.6571 8.6622 8.7075 8.7284 8.7777 8.8057 8.8374 8.8486 8.8774 8.9360 8.9845 9.0149 9.0453 9.0571 9.0601 9.1558 9.1618 9.2004 9.2081 9.2630 9.2989 9.4871 9.5077 9.5611 9.5656 9.9838 10.0030 10.0808 10.1011 10.3243 10.3368 10.5934 10.6125 10.9090 10.9098 12.5499 12.5687 12.7085 12.7272 12.9211 12.9402 13.0051 13.0442 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 0.9997 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5134 PWs) bands (ev): -31.3822 -31.3822 -31.3738 -31.3738 -31.3653 -31.3653 -12.4459 -12.4459 -12.4113 -12.4113 -12.3805 -12.3805 -11.0995 -11.0995 -11.0362 -11.0362 -10.9913 -10.9913 -10.9320 -10.9320 -10.9241 -10.9241 -10.8965 -10.8965 2.9868 2.9868 4.2590 4.2590 5.5368 5.5368 6.2871 6.2871 7.5811 7.5811 7.9271 7.9271 8.1895 8.1895 8.1949 8.1949 8.4786 8.4786 8.6064 8.6064 8.6669 8.6669 8.7094 8.7094 8.7224 8.7224 8.7917 8.7917 8.8298 8.8298 8.8648 8.8648 8.9094 8.9094 9.0413 9.0413 9.1160 9.1160 9.3824 9.3824 9.9500 9.9500 10.5994 10.5994 10.7251 10.7251 11.0327 11.0327 11.0977 11.0977 11.5707 11.5707 11.8468 11.8468 11.9260 11.9260 11.9616 11.9616 12.3390 12.3390 13.5038 13.5038 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 0.9995 0.9995 0.1714 0.1714 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.3056 ( 5118 PWs) bands (ev): -31.3796 -31.3796 -31.3713 -31.3712 -31.3629 -31.3629 -12.4529 -12.4525 -12.4201 -12.4200 -12.3912 -12.3907 -11.0987 -11.0966 -11.0361 -11.0339 -11.0014 -11.0001 -10.9630 -10.9593 -10.9516 -10.9498 -10.9159 -10.9133 3.2313 3.2315 4.5389 4.5419 5.6383 5.6491 6.5242 6.5352 7.7933 7.7992 7.9329 7.9606 8.2048 8.2282 8.2437 8.3070 8.3935 8.4279 8.4935 8.5003 8.5875 8.5888 8.6738 8.6893 8.6929 8.7161 8.8059 8.8207 8.8565 8.8653 8.8728 8.9068 8.9106 8.9640 9.0051 9.0576 9.1062 9.1170 9.3821 9.3830 9.7285 9.7817 10.2720 10.2778 10.4029 10.4123 10.7462 10.7474 10.9167 10.9170 11.3635 11.3725 11.5029 11.5273 11.6204 11.6366 12.4960 12.5026 12.6829 12.7134 13.1980 13.2139 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 0.0419 0.0386 0.0000 0.0000 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 = 0.0000-0.5774 0.6111 ( 5104 PWs) bands (ev): -31.3744 -31.3744 -31.3662 -31.3662 -31.3581 -31.3581 -12.4683 -12.4678 -12.4393 -12.4392 -12.4142 -12.4138 -11.1045 -11.1018 -11.0519 -11.0485 -11.0429 -11.0419 -11.0084 -11.0037 -10.9808 -10.9806 -10.9282 -10.9265 3.8756 3.8759 5.2455 5.2504 5.8318 5.8395 7.0745 7.0772 7.3699 7.3705 7.9696 7.9763 8.0339 8.0468 8.2054 8.2608 8.2772 8.2815 8.3547 8.3676 8.6301 8.6616 8.7424 8.7571 8.8247 8.8572 8.8660 8.8849 8.9062 8.9252 8.9464 8.9897 8.9997 9.0201 9.0441 9.0845 9.1799 9.2588 9.2615 9.2775 9.2831 9.3583 9.9380 9.9542 10.0168 10.0206 10.3433 10.3890 10.7156 10.7388 10.8308 10.8364 10.9580 10.9613 11.8729 11.8917 12.3591 12.3847 12.6846 12.7107 13.0379 13.0438 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 0.2940 0.0700 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9167 ( 5084 PWs) bands (ev): -31.3718 -31.3718 -31.3637 -31.3637 -31.3556 -31.3556 -12.4766 -12.4766 -12.4499 -12.4499 -12.4266 -12.4266 -11.1132 -11.1132 -11.0707 -11.0707 -11.0683 -11.0683 -11.0169 -11.0169 -10.9837 -10.9837 -10.9268 -10.9268 4.3904 4.3904 5.7845 5.7845 5.9355 5.9355 6.5693 6.5693 7.3982 7.3982 7.6782 7.6782 7.9416 7.9416 8.0260 8.0260 8.3613 8.3613 8.6522 8.6522 8.6882 8.6882 8.8107 8.8107 8.8542 8.8542 8.9082 8.9082 8.9582 8.9582 9.0219 9.0219 9.0641 9.0641 9.1400 9.1400 9.2026 9.2026 9.2806 9.2806 9.6333 9.6333 9.8208 9.8208 9.9481 9.9481 10.0200 10.0200 10.2456 10.2456 10.3580 10.3580 10.7117 10.7117 12.1391 12.1391 12.4063 12.4063 12.5101 12.5101 12.8063 12.8063 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 0.3553 0.3553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5096 PWs) bands (ev): -31.3822 -31.3822 -31.3736 -31.3736 -31.3653 -31.3653 -12.4447 -12.4447 -12.4133 -12.4133 -12.3796 -12.3796 -11.0967 -11.0967 -11.0434 -11.0434 -10.9882 -10.9882 -10.9334 -10.9334 -10.9109 -10.9109 -10.9068 -10.9068 2.9645 2.9645 4.5163 4.5163 4.9805 4.9805 7.0631 7.0631 7.2033 7.2033 7.8911 7.8911 8.1404 8.1404 8.2402 8.2402 8.4394 8.4394 8.5849 8.5849 8.6554 8.6554 8.7231 8.7231 8.7517 8.7517 8.7840 8.7840 8.8541 8.8541 8.9245 8.9245 8.9480 8.9480 9.0010 9.0010 9.0413 9.0413 9.3460 9.3460 9.7267 9.7267 10.6329 10.6329 10.7640 10.7640 11.1028 11.1028 11.2723 11.2723 11.7344 11.7344 11.7578 11.7578 11.8537 11.8537 12.0085 12.0085 12.3197 12.3197 13.5774 13.5774 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 0.9945 0.9945 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.3056 ( 5111 PWs) bands (ev): -31.3796 -31.3796 -31.3712 -31.3712 -31.3629 -31.3629 -12.4517 -12.4516 -12.4219 -12.4218 -12.3903 -12.3900 -11.0957 -11.0934 -11.0440 -11.0437 -10.9986 -10.9973 -10.9637 -10.9619 -10.9375 -10.9371 -10.9240 -10.9226 3.2143 3.2145 4.7653 4.7666 5.1884 5.1901 7.2539 7.2595 7.2796 7.2820 7.9957 8.0078 8.1374 8.1692 8.2339 8.2674 8.3922 8.4491 8.5461 8.5524 8.5757 8.5980 8.6675 8.6950 8.7357 8.7450 8.8014 8.8265 8.8654 8.8975 8.9039 8.9244 8.9570 8.9739 8.9987 9.0614 9.0645 9.0815 9.2726 9.2741 9.6818 9.6933 10.2338 10.2522 10.4791 10.4905 10.6955 10.7026 10.9346 10.9367 11.4021 11.4046 11.4587 11.4677 12.0313 12.0361 12.2548 12.2604 12.4760 12.4895 13.3883 13.3962 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 0.6451 0.5181 0.0000 0.0000 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 = 0.2500 0.4330 0.6111 ( 5099 PWs) bands (ev): -31.3744 -31.3744 -31.3662 -31.3662 -31.3581 -31.3581 -12.4672 -12.4671 -12.4408 -12.4407 -12.4135 -12.4133 -11.1008 -11.0980 -11.0606 -11.0606 -11.0394 -11.0393 -11.0100 -11.0066 -10.9703 -10.9702 -10.9324 -10.9314 3.8695 3.8698 5.3722 5.3745 5.6430 5.6454 7.3297 7.3346 7.3756 7.3767 7.7075 7.7171 7.9955 8.0258 8.1215 8.1579 8.2662 8.2909 8.5998 8.6067 8.6410 8.6851 8.7507 8.7604 8.7838 8.8061 8.8575 8.8843 8.9133 8.9354 8.9885 8.9927 9.0072 9.0421 9.0680 9.0929 9.1324 9.1491 9.2521 9.2715 9.3440 9.3697 9.8643 9.8658 10.1497 10.1545 10.2561 10.2717 10.7381 10.7457 10.7479 10.7649 10.9430 10.9442 12.1190 12.1196 12.2458 12.2460 12.7189 12.7334 13.1024 13.1087 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 0.0737 0.0436 0.0373 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9167 ( 5074 PWs) bands (ev): -31.3718 -31.3718 -31.3636 -31.3636 -31.3557 -31.3557 -12.4758 -12.4758 -12.4512 -12.4512 -12.4260 -12.4260 -11.1096 -11.1096 -11.0794 -11.0794 -11.0652 -11.0652 -11.0196 -11.0196 -10.9756 -10.9756 -10.9301 -10.9301 4.3898 4.3898 5.8189 5.8189 5.8957 5.8957 6.5504 6.5504 7.4869 7.4869 7.8002 7.8002 7.8170 7.8170 7.8998 7.8998 8.4035 8.4035 8.6887 8.6887 8.7344 8.7344 8.8070 8.8070 8.8523 8.8523 8.8960 8.8960 8.9716 8.9716 8.9978 8.9978 9.1109 9.1109 9.1529 9.1529 9.2057 9.2057 9.2477 9.2477 9.5997 9.5997 9.7177 9.7177 9.7875 9.7875 10.0954 10.0954 10.1984 10.1984 10.5439 10.5439 10.8534 10.8534 12.0847 12.0847 12.3735 12.3735 12.4092 12.4092 12.7689 12.7689 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 the Fermi energy is 10.7036 ev ! total energy = -567.72152771 Ry Harris-Foulkes estimate = -567.72152772 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.92402499 Ry hartree contribution = 130.40858091 Ry xc contribution = -186.88902374 Ry ewald contribution = -366.31634691 Ry smearing contrib. (-TS) = -0.00071300 Ry convergence has been achieved in 15 iterations Writing output data file YAlNi.save init_run : 8.47s CPU 28.48s WALL ( 1 calls) electrons : 187.60s CPU 197.42s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 7.16s WALL ( 1 calls) potinit : 0.54s CPU 2.88s WALL ( 1 calls) Called by electrons: c_bands : 155.26s CPU 161.91s WALL ( 15 calls) sum_band : 22.23s CPU 22.89s WALL ( 15 calls) v_of_rho : 0.42s CPU 1.55s WALL ( 16 calls) v_h : 0.03s CPU 0.06s WALL ( 16 calls) v_xc : 0.39s CPU 0.93s WALL ( 16 calls) newd : 9.60s CPU 10.05s WALL ( 16 calls) mix_rho : 0.59s CPU 1.69s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.32s WALL ( 496 calls) cegterg : 149.14s CPU 155.48s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.62s CPU 3.71s WALL ( 240 calls) addusdens : 2.94s CPU 2.96s WALL ( 15 calls) Called by *egterg: h_psi : 74.27s CPU 78.69s WALL ( 964 calls) s_psi : 13.76s CPU 14.32s WALL ( 964 calls) g_psi : 0.11s CPU 0.11s WALL ( 708 calls) cdiaghg : 41.34s CPU 42.29s WALL ( 948 calls) cegterg:over : 10.58s CPU 11.00s WALL ( 708 calls) cegterg:upda : 2.26s CPU 2.58s WALL ( 708 calls) cegterg:last : 1.15s CPU 1.24s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 49.97s CPU 52.19s WALL ( 964 calls) h_psi:vnl : 24.21s CPU 26.33s WALL ( 964 calls) add_vuspsi : 9.94s CPU 10.80s WALL ( 964 calls) General routines calbec : 19.47s CPU 20.52s WALL ( 1204 calls) fft : 0.99s CPU 2.67s WALL ( 480 calls) ffts : 0.06s CPU 0.27s WALL ( 124 calls) fftw : 56.58s CPU 58.30s WALL ( 257684 calls) interpolate : 0.24s CPU 0.67s WALL ( 124 calls) Parallel routines fft_scatter : 34.99s CPU 35.66s WALL ( 258288 calls) PWSCF : 3m24.48s CPU 4m38.53s WALL This run was terminated on: 15: 7:30 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=