Program PWSCF v.5.1.1 starts on 14Nov2015 at 14:13:11 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 65 42 12 1619 846 132 Max 66 43 13 1623 857 135 Sum 3121 2053 595 77821 40925 6395 bravais-lattice index = 14 lattice parameter (alat) = 13.3037 a.u. unit-cell volume = 1112.2532 (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)= 13.303671 celldm(2)= 1.000000 celldm(3)= 0.545455 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 0.545455 ) 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 1.833333 ) 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 0.3055556), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6111111), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9166667), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3055556), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6111111), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9166667), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3055556), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6111111), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9166667), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3055556), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6111111), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9166667), 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: 77821 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 40925 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 228, 86) NL pseudopotentials 0.53 Mb ( 114, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1623) G-vector shells 0.01 Mb ( 731) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 228, 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 62.1 secs per-process dynamical memory: 58.6 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 76.2 secs total energy = -566.82731491 Ry Harris-Foulkes estimate = -568.01419396 Ry estimated scf accuracy < 2.45788614 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 4.0 total cpu time spent up to now is 90.4 secs total energy = -565.91909894 Ry Harris-Foulkes estimate = -568.94603171 Ry estimated scf accuracy < 22.26935003 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.2 total cpu time spent up to now is 103.8 secs total energy = -567.67807436 Ry Harris-Foulkes estimate = -567.76961199 Ry estimated scf accuracy < 0.39599381 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 113.5 secs total energy = -567.70853283 Ry Harris-Foulkes estimate = -567.72378167 Ry estimated scf accuracy < 0.08348367 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.2 total cpu time spent up to now is 127.6 secs total energy = -567.71449984 Ry Harris-Foulkes estimate = -567.73396432 Ry estimated scf accuracy < 0.18059696 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.6 total cpu time spent up to now is 139.2 secs total energy = -567.71884839 Ry Harris-Foulkes estimate = -567.72195240 Ry estimated scf accuracy < 0.01796228 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 3.0 total cpu time spent up to now is 151.8 secs total energy = -567.72123603 Ry Harris-Foulkes estimate = -567.72130429 Ry estimated scf accuracy < 0.00039055 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-07, avg # of iterations = 6.1 total cpu time spent up to now is 175.3 secs total energy = -567.72152648 Ry Harris-Foulkes estimate = -567.72154048 Ry estimated scf accuracy < 0.00006028 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 3.4 total cpu time spent up to now is 191.2 secs total energy = -567.72147490 Ry Harris-Foulkes estimate = -567.72156784 Ry estimated scf accuracy < 0.00033696 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 3.9 total cpu time spent up to now is 210.9 secs total energy = -567.72152229 Ry Harris-Foulkes estimate = -567.72154956 Ry estimated scf accuracy < 0.00017133 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 2.2 total cpu time spent up to now is 222.9 secs total energy = -567.72153432 Ry Harris-Foulkes estimate = -567.72153452 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 4.6 total cpu time spent up to now is 244.2 secs total energy = -567.72153522 Ry Harris-Foulkes estimate = -567.72153532 Ry estimated scf accuracy < 0.00000069 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 1.4 total cpu time spent up to now is 255.1 secs total energy = -567.72153520 Ry Harris-Foulkes estimate = -567.72153528 Ry estimated scf accuracy < 0.00000024 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 2.4 total cpu time spent up to now is 267.8 secs total energy = -567.72153524 Ry Harris-Foulkes estimate = -567.72153524 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 2.6 total cpu time spent up to now is 280.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5121 PWs) bands (ev): -31.4198 -31.4198 -31.3942 -31.3942 -31.3942 -31.3942 -12.4800 -12.4800 -12.4723 -12.4723 -12.3737 -12.3737 -11.1399 -11.1399 -11.1219 -11.1219 -10.9893 -10.9893 -10.9457 -10.9457 -10.9333 -10.9333 -10.9069 -10.9069 2.3804 2.3804 5.8782 5.8782 5.8795 5.8795 5.9227 5.9227 7.4475 7.4475 7.4477 7.4477 7.9298 7.9298 7.9708 7.9708 8.3430 8.3430 8.3946 8.3946 8.5036 8.5036 8.5257 8.5257 8.6277 8.6277 8.7893 8.7893 8.8362 8.8362 8.8700 8.8700 9.0450 9.0450 9.0630 9.0630 9.2449 9.2449 9.3067 9.3067 9.3733 9.3733 9.4344 9.4344 11.5620 11.5620 11.5989 11.5989 11.6305 11.6305 11.6622 11.6622 11.6964 11.6964 12.6116 12.6116 12.6295 12.6295 12.7232 12.7232 12.7392 12.7392 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): -31.4171 -31.4171 -31.3919 -31.3919 -31.3918 -31.3918 -12.4859 -12.4859 -12.4799 -12.4793 -12.3867 -12.3867 -11.1395 -11.1395 -11.1178 -11.1178 -11.0165 -11.0149 -10.9701 -10.9701 -10.9661 -10.9661 -10.9082 -10.9073 2.6931 2.6931 5.9155 5.9231 5.9531 5.9531 6.1615 6.1615 7.6031 7.6130 7.6130 7.6266 7.8467 7.8467 7.9437 7.9437 8.3837 8.3837 8.4365 8.4832 8.4991 8.4991 8.5332 8.6000 8.6561 8.6561 8.7527 8.7527 8.8490 8.8690 8.8690 8.9186 8.9898 8.9948 8.9962 8.9962 9.2927 9.3408 9.3617 9.3841 9.4102 9.4102 9.4890 9.4890 10.1646 10.1646 11.3993 11.4047 11.4047 11.4104 11.6462 11.6462 11.8206 11.8206 12.2940 12.3047 12.3132 12.3132 12.7506 12.7566 12.7577 12.7577 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): -31.4117 -31.4117 -31.3871 -31.3871 -31.3871 -31.3871 -12.4994 -12.4994 -12.4960 -12.4955 -12.4148 -12.4148 -11.1474 -11.1474 -11.1140 -11.1140 -11.0722 -11.0709 -11.0235 -11.0235 -11.0066 -11.0066 -10.9034 -10.9028 3.5519 3.5519 5.9711 5.9824 5.9851 5.9851 6.8420 6.8420 7.0645 7.0645 7.4819 7.4819 7.8466 7.9005 7.9005 7.9153 8.5270 8.5309 8.5309 8.6359 8.6511 8.6710 8.6710 8.7301 8.7379 8.7379 8.7791 8.7932 8.7932 8.8677 8.9722 9.0039 9.0176 9.0176 9.0975 9.0975 9.2827 9.2827 9.3061 9.3368 9.4102 9.4102 9.7684 9.7892 9.7892 9.8102 10.4429 10.4429 10.6733 10.7074 10.7074 10.7309 11.4982 11.4982 12.6260 12.6557 12.6557 12.6609 12.7197 12.7197 12.7359 12.7473 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 0.6392 0.1257 0.1257 0.0251 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): -31.4091 -31.4091 -31.3846 -31.3846 -31.3846 -31.3846 -12.5070 -12.5070 -12.5046 -12.5046 -12.4299 -12.4299 -11.1570 -11.1570 -11.1176 -11.1176 -11.0991 -11.0991 -11.0444 -11.0444 -11.0175 -11.0175 -10.8996 -10.8996 4.3857 4.3857 5.9066 5.9066 5.9862 5.9862 5.9915 5.9915 7.2947 7.2947 7.4840 7.4840 8.0654 8.0654 8.1114 8.1114 8.5957 8.5957 8.6020 8.6020 8.6440 8.6440 8.6722 8.6722 8.7912 8.7912 8.8738 8.8738 8.9906 8.9906 9.0073 9.0073 9.0643 9.0643 9.2011 9.2011 9.2161 9.2161 9.2587 9.2587 9.3102 9.3102 9.3659 9.3659 10.1867 10.1867 10.2286 10.2286 10.4705 10.4705 10.4985 10.4985 11.3460 11.3460 12.4084 12.4084 12.4402 12.4402 13.2017 13.2018 13.2682 13.2689 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 ( 5126 PWs) bands (ev): -31.4165 -31.4165 -31.3975 -31.3975 -31.3943 -31.3943 -12.4766 -12.4746 -12.4629 -12.4606 -12.3868 -12.3864 -11.1343 -11.1287 -11.1082 -11.0996 -10.9905 -10.9873 -10.9635 -10.9612 -10.9370 -10.9314 -10.9253 -10.9172 2.6121 2.6122 4.9119 4.9179 5.6614 5.6811 6.3536 6.3691 7.1948 7.2061 7.8933 7.8950 8.0422 8.0549 8.2643 8.2716 8.3250 8.3313 8.4395 8.4407 8.4899 8.5015 8.5789 8.5825 8.6877 8.6901 8.7929 8.7941 8.8223 8.8233 8.9391 8.9403 8.9880 9.0164 9.0681 9.0753 9.1290 9.1480 9.1508 9.2073 9.7558 9.7783 9.9513 9.9744 10.8386 10.8576 11.2942 11.2953 11.3771 11.4068 11.6771 11.6773 11.7420 11.7501 12.1847 12.2027 12.2999 12.3153 12.7821 12.7824 13.0483 13.0501 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 ( 5115 PWs) bands (ev): -31.4138 -31.4138 -31.3950 -31.3950 -31.3919 -31.3919 -12.4831 -12.4811 -12.4704 -12.4681 -12.3988 -12.3984 -11.1343 -11.1277 -11.1052 -11.0949 -11.0122 -11.0091 -10.9905 -10.9898 -10.9664 -10.9580 -10.9313 -10.9245 2.9032 2.9033 5.1132 5.1198 5.7471 5.7641 6.6055 6.6222 7.2878 7.2932 7.9230 7.9330 8.0734 8.0808 8.1887 8.2150 8.3281 8.3450 8.4816 8.4940 8.5363 8.5751 8.5834 8.6344 8.6514 8.6866 8.7486 8.8092 8.8221 8.8721 8.9149 8.9389 8.9593 8.9786 9.0360 9.0762 9.1279 9.1568 9.1647 9.1779 9.8424 9.8793 9.9962 10.0251 10.1512 10.1566 10.6736 10.6871 11.0997 11.1114 11.5448 11.5498 11.7122 11.7185 11.9853 11.9936 12.4282 12.4498 12.6247 12.6333 12.9647 12.9741 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 0.6345 0.3905 0.0000 0.0000 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 ( 5097 PWs) bands (ev): -31.4085 -31.4085 -31.3902 -31.3902 -31.3871 -31.3871 -12.4978 -12.4959 -12.4870 -12.4848 -12.4249 -12.4245 -11.1428 -11.1373 -11.1024 -11.0929 -11.0649 -11.0630 -11.0435 -11.0390 -11.0079 -10.9954 -10.9287 -10.9244 3.6872 3.6873 5.5573 5.5632 5.8915 5.9000 7.1388 7.1463 7.2075 7.2154 7.4394 7.4554 7.9255 7.9421 8.0871 8.1119 8.4613 8.4916 8.5233 8.5452 8.6141 8.6581 8.6609 8.7112 8.7509 8.7883 8.7984 8.8171 8.8320 8.8740 8.9377 8.9727 8.9972 9.0036 9.0710 9.0834 9.1769 9.2431 9.2688 9.3044 9.4294 9.4543 9.7533 9.7759 10.1856 10.1998 10.3187 10.3369 10.5247 10.5592 10.6962 10.7123 11.1637 11.1673 12.1232 12.1379 12.4134 12.4333 13.0326 13.0745 13.0938 13.0992 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 0.2474 0.0912 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 ( 5090 PWs) bands (ev): -31.4059 -31.4059 -31.3877 -31.3877 -31.3847 -31.3847 -12.5060 -12.5042 -12.4961 -12.4940 -12.4390 -12.4387 -11.1528 -11.1487 -11.1093 -11.1050 -11.0897 -11.0887 -11.0619 -11.0530 -11.0192 -11.0056 -10.9251 -10.9216 4.3798 4.3798 5.8622 5.8624 5.9501 5.9505 6.1617 6.1621 7.3411 7.3419 7.7207 7.7291 7.9636 8.0020 8.0329 8.0734 8.4750 8.5202 8.6035 8.6383 8.6436 8.6890 8.7096 8.7590 8.7867 8.8178 8.8291 8.8584 8.9170 8.9656 8.9956 9.0257 9.0375 9.0403 9.1362 9.1419 9.1811 9.1885 9.2432 9.2791 9.4663 9.4863 9.5399 9.5448 9.9621 9.9812 10.0589 10.0793 10.3018 10.3143 10.5702 10.5893 10.8839 10.8847 12.5249 12.5438 12.6826 12.7012 12.8954 12.9146 12.9788 13.0171 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 ( 5150 PWs) bands (ev): -31.4111 -31.4111 -31.4028 -31.4028 -31.3944 -31.3944 -12.4737 -12.4737 -12.4394 -12.4394 -12.4087 -12.4087 -11.1267 -11.1267 -11.0637 -11.0637 -11.0192 -11.0192 -10.9603 -10.9603 -10.9524 -10.9524 -10.9249 -10.9249 2.9708 2.9708 4.2411 4.2411 5.5171 5.5171 6.2679 6.2679 7.5631 7.5631 7.9090 7.9090 8.1720 8.1720 8.1773 8.1773 8.4603 8.4603 8.5881 8.5881 8.6485 8.6485 8.6907 8.6907 8.7041 8.7041 8.7731 8.7731 8.8112 8.8112 8.8461 8.8461 8.8907 8.8907 9.0223 9.0223 9.0970 9.0970 9.3621 9.3621 9.9278 9.9278 10.5763 10.5763 10.7021 10.7021 11.0088 11.0088 11.0745 11.0745 11.5472 11.5472 11.8229 11.8229 11.9024 11.9024 11.9383 11.9383 12.3140 12.3140 13.4773 13.4773 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 0.1758 0.1758 0.0000 0.0000 0.0000 0.0000 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 ( 5122 PWs) bands (ev): -31.4085 -31.4085 -31.4003 -31.4003 -31.3920 -31.3920 -12.4807 -12.4803 -12.4481 -12.4480 -12.4194 -12.4189 -11.1259 -11.1239 -11.0637 -11.0615 -11.0292 -11.0279 -10.9910 -10.9873 -10.9797 -10.9779 -10.9442 -10.9416 3.2150 3.2151 4.5205 4.5235 5.6188 5.6295 6.5049 6.5159 7.7751 7.7810 7.9151 7.9427 8.1870 8.2103 8.2260 8.2893 8.3752 8.4094 8.4753 8.4823 8.5688 8.5700 8.6553 8.6708 8.6748 8.6980 8.7872 8.8020 8.8378 8.8466 8.8539 8.8879 8.8919 8.9451 8.9860 9.0386 9.0870 9.0980 9.3617 9.3627 9.7069 9.7600 10.2501 10.2557 10.3806 10.3899 10.7236 10.7247 10.8935 10.8939 11.3394 11.3483 11.4794 11.5039 11.5959 11.6122 12.4715 12.4781 12.6579 12.6883 13.1715 13.1874 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 0.0422 0.0388 0.0000 0.0000 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 ( 5108 PWs) bands (ev): -31.4034 -31.4034 -31.3953 -31.3953 -31.3872 -31.3872 -12.4960 -12.4956 -12.4672 -12.4671 -12.4423 -12.4418 -11.1317 -11.1290 -11.0794 -11.0759 -11.0704 -11.0694 -11.0362 -11.0315 -11.0087 -11.0085 -10.9565 -10.9548 3.8586 3.8589 5.2262 5.2310 5.8131 5.8207 7.0553 7.0580 7.3505 7.3512 7.9517 7.9583 8.0158 8.0286 8.1875 8.2423 8.2588 8.2633 8.3359 8.3489 8.6116 8.6431 8.7240 8.7385 8.8058 8.8382 8.8470 8.8660 8.8873 8.9060 8.9275 8.9707 8.9807 9.0011 9.0252 9.0654 9.1600 9.2388 9.2415 9.2572 9.2632 9.3381 9.9165 9.9327 9.9952 9.9990 10.3208 10.3663 10.6931 10.7164 10.8076 10.8133 10.9339 10.9372 11.8485 11.8673 12.3343 12.3599 12.6593 12.6853 13.0119 13.0178 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 0.2920 0.0692 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 ( 5096 PWs) bands (ev): -31.4008 -31.4008 -31.3928 -31.3928 -31.3848 -31.3848 -12.5042 -12.5042 -12.4777 -12.4777 -12.4545 -12.4545 -11.1402 -11.1402 -11.0980 -11.0980 -11.0956 -11.0956 -11.0447 -11.0447 -11.0117 -11.0117 -10.9551 -10.9551 4.3730 4.3730 5.7645 5.7645 5.9174 5.9174 6.5501 6.5501 7.3794 7.3794 7.6588 7.6588 7.9244 7.9244 8.0077 8.0077 8.3427 8.3427 8.6336 8.6336 8.6694 8.6694 8.7918 8.7918 8.8353 8.8353 8.8893 8.8893 8.9393 8.9393 9.0026 9.0026 9.0446 9.0446 9.1208 9.1208 9.1833 9.1833 9.2610 9.2610 9.6114 9.6114 9.7995 9.7995 9.9270 9.9270 9.9983 9.9983 10.2244 10.2244 10.3335 10.3335 10.6889 10.6889 12.1141 12.1141 12.3814 12.3814 12.4846 12.4846 12.7814 12.7814 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 0.3604 0.3604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5104 PWs) bands (ev): -31.4111 -31.4111 -31.4027 -31.4027 -31.3944 -31.3944 -12.4725 -12.4725 -12.4414 -12.4414 -12.4079 -12.4079 -11.1240 -11.1240 -11.0710 -11.0710 -11.0161 -11.0161 -10.9616 -10.9616 -10.9393 -10.9393 -10.9352 -10.9352 2.9484 2.9484 4.4981 4.4981 4.9616 4.9616 7.0444 7.0444 7.1836 7.1836 7.8735 7.8735 8.1226 8.1226 8.2223 8.2223 8.4213 8.4213 8.5668 8.5668 8.6371 8.6371 8.7047 8.7047 8.7333 8.7333 8.7657 8.7657 8.8352 8.8352 8.9055 8.9055 8.9292 8.9292 8.9822 8.9822 9.0224 9.0224 9.3257 9.3257 9.7056 9.7056 10.6094 10.6094 10.7410 10.7410 11.0797 11.0797 11.2488 11.2488 11.7110 11.7110 11.7344 11.7344 11.8298 11.8298 11.9846 11.9846 12.2948 12.2948 13.5507 13.5507 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 0.9949 0.9949 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 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 ( 5113 PWs) bands (ev): -31.4086 -31.4086 -31.4002 -31.4002 -31.3920 -31.3920 -12.4795 -12.4794 -12.4499 -12.4498 -12.4185 -12.4183 -11.1229 -11.1207 -11.0715 -11.0713 -11.0264 -11.0252 -10.9917 -10.9900 -10.9657 -10.9653 -10.9523 -10.9509 3.1980 3.1981 4.7467 4.7480 5.1693 5.1709 7.2350 7.2406 7.2602 7.2627 7.9779 7.9900 8.1196 8.1514 8.2162 8.2497 8.3739 8.4307 8.5279 8.5342 8.5575 8.5797 8.6490 8.6768 8.7168 8.7262 8.7826 8.8076 8.8467 8.8788 8.8850 8.9054 8.9380 8.9550 8.9797 9.0424 9.0455 9.0624 9.2526 9.2541 9.6607 9.6722 10.2117 10.2300 10.4564 10.4678 10.6732 10.6803 10.9117 10.9138 11.3780 11.3805 11.4351 11.4440 12.0068 12.0117 12.2301 12.2357 12.4511 12.4647 13.3617 13.3697 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 0.6414 0.5140 0.0000 0.0000 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 ( 5104 PWs) bands (ev): -31.4034 -31.4034 -31.3952 -31.3952 -31.3872 -31.3872 -12.4950 -12.4949 -12.4687 -12.4686 -12.4416 -12.4413 -11.1280 -11.1252 -11.0880 -11.0880 -11.0669 -11.0669 -11.0378 -11.0343 -10.9983 -10.9982 -10.9606 -10.9597 3.8525 3.8528 5.3530 5.3553 5.6239 5.6263 7.3106 7.3154 7.3570 7.3581 7.6889 7.6986 7.9775 8.0078 8.1034 8.1398 8.2479 8.2725 8.5814 8.5880 8.6222 8.6666 8.7319 8.7416 8.7651 8.7872 8.8387 8.8656 8.8944 8.9161 8.9694 8.9735 8.9883 9.0230 9.0488 9.0737 9.1127 9.1294 9.2320 9.2514 9.3238 9.3495 9.8424 9.8439 10.1279 10.1327 10.2339 10.2495 10.7154 10.7229 10.7254 10.7419 10.9193 10.9205 12.0942 12.0948 12.2211 12.2213 12.6936 12.7080 13.0767 13.0830 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 0.0741 0.0442 0.0369 0.0113 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 ( 5082 PWs) bands (ev): -31.4008 -31.4008 -31.3927 -31.3927 -31.3848 -31.3848 -12.5035 -12.5035 -12.4790 -12.4790 -12.4540 -12.4540 -11.1367 -11.1367 -11.1067 -11.1067 -11.0925 -11.0925 -11.0474 -11.0474 -11.0036 -11.0036 -10.9584 -10.9584 4.3725 4.3725 5.7993 5.7993 5.8770 5.8770 6.5312 6.5312 7.4686 7.4686 7.7823 7.7823 7.7983 7.7983 7.8813 7.8813 8.3849 8.3849 8.6699 8.6699 8.7156 8.7156 8.7879 8.7879 8.8335 8.8335 8.8773 8.8773 8.9525 8.9525 8.9788 8.9788 9.0914 9.0914 9.1334 9.1334 9.1862 9.1862 9.2281 9.2281 9.5783 9.5783 9.6962 9.6962 9.7654 9.7654 10.0735 10.0735 10.1770 10.1770 10.5205 10.5205 10.8310 10.8310 12.0596 12.0596 12.3485 12.3485 12.3842 12.3842 12.7441 12.7441 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 10.6811 ev ! total energy = -567.72153524 Ry Harris-Foulkes estimate = -567.72153524 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.24379313 Ry hartree contribution = 130.50383549 Ry xc contribution = -186.87976132 Ry ewald contribution = -366.10110126 Ry smearing contrib. (-TS) = -0.00071501 Ry convergence has been achieved in 15 iterations Writing output data file YAlNi.save init_run : 10.78s CPU 28.87s WALL ( 1 calls) electrons : 213.32s CPU 219.42s WALL ( 1 calls) Called by init_run: wfcinit : 7.35s CPU 8.13s WALL ( 1 calls) potinit : 0.59s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 179.41s CPU 182.27s WALL ( 15 calls) sum_band : 22.72s CPU 23.76s WALL ( 15 calls) v_of_rho : 0.32s CPU 1.60s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.30s CPU 0.95s WALL ( 16 calls) newd : 10.67s CPU 11.04s WALL ( 16 calls) mix_rho : 0.50s CPU 1.65s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.34s WALL ( 496 calls) cegterg : 172.12s CPU 174.55s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.74s WALL ( 240 calls) addusdens : 3.23s CPU 3.26s WALL ( 15 calls) Called by *egterg: h_psi : 84.00s CPU 85.25s WALL ( 987 calls) s_psi : 16.10s CPU 16.32s WALL ( 987 calls) g_psi : 0.17s CPU 0.28s WALL ( 731 calls) cdiaghg : 52.38s CPU 52.44s WALL ( 971 calls) cegterg:over : 10.95s CPU 10.81s WALL ( 731 calls) cegterg:upda : 2.88s CPU 3.05s WALL ( 731 calls) cegterg:last : 1.45s CPU 1.51s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 56.10s CPU 56.78s WALL ( 987 calls) h_psi:vnl : 27.80s CPU 28.31s WALL ( 987 calls) add_vuspsi : 11.72s CPU 12.18s WALL ( 987 calls) General routines calbec : 21.39s CPU 21.38s WALL ( 1227 calls) fft : 1.26s CPU 2.52s WALL ( 480 calls) ffts : 0.08s CPU 0.27s WALL ( 124 calls) fftw : 61.97s CPU 62.56s WALL ( 261152 calls) interpolate : 0.18s CPU 0.40s WALL ( 124 calls) Parallel routines fft_scatter : 38.14s CPU 37.99s WALL ( 261756 calls) PWSCF : 3m52.58s CPU 4m50.20s WALL This run was terminated on: 14:17:58 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=