Program PWSCF v.5.1.1 starts on 4Nov2015 at 18: 8:58 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 1615 840 132 Max 66 43 13 1619 855 135 Sum 3115 2053 583 77635 40687 6371 bravais-lattice index = 14 lattice parameter (alat) = 13.2453 a.u. unit-cell volume = 1107.6502 (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)= 13.245278 celldm(2)= 1.000000 celldm(3)= 0.550413 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 0.550413 ) 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 1.816817 ) 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 0.3028029), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6056058), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9084087), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3028029), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6056058), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9084087), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3028029), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6056058), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9084087), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3028029), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6056058), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9084087), 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: 77635 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 40687 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 220, 86) NL pseudopotentials 0.51 Mb ( 110, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1616) G-vector shells 0.01 Mb ( 745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 220, 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 49.4 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 61.3 secs total energy = -566.83638669 Ry Harris-Foulkes estimate = -568.01552470 Ry estimated scf accuracy < 2.44114485 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-03, avg # of iterations = 4.0 total cpu time spent up to now is 75.7 secs total energy = -565.94438304 Ry Harris-Foulkes estimate = -568.93165223 Ry estimated scf accuracy < 21.95038409 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-03, avg # of iterations = 3.2 total cpu time spent up to now is 89.5 secs total energy = -567.74254356 Ry Harris-Foulkes estimate = -567.77929039 Ry estimated scf accuracy < 0.48721650 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-04, avg # of iterations = 1.1 total cpu time spent up to now is 98.2 secs total energy = -567.67173401 Ry Harris-Foulkes estimate = -567.75884544 Ry estimated scf accuracy < 0.28699805 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.3 total cpu time spent up to now is 111.3 secs total energy = -567.72050673 Ry Harris-Foulkes estimate = -567.73060922 Ry estimated scf accuracy < 0.13875815 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 1.2 total cpu time spent up to now is 120.0 secs total energy = -567.71952007 Ry Harris-Foulkes estimate = -567.72629403 Ry estimated scf accuracy < 0.03894929 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 1.4 total cpu time spent up to now is 128.9 secs total energy = -567.72275186 Ry Harris-Foulkes estimate = -567.72283774 Ry estimated scf accuracy < 0.00080112 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 5.2 total cpu time spent up to now is 149.1 secs total energy = -567.72326503 Ry Harris-Foulkes estimate = -567.72328888 Ry estimated scf accuracy < 0.00009965 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 163.0 secs total energy = -567.72327467 Ry Harris-Foulkes estimate = -567.72329620 Ry estimated scf accuracy < 0.00012046 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.2 total cpu time spent up to now is 171.7 secs total energy = -567.72327506 Ry Harris-Foulkes estimate = -567.72328608 Ry estimated scf accuracy < 0.00002664 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.1 total cpu time spent up to now is 184.3 secs total energy = -567.72328230 Ry Harris-Foulkes estimate = -567.72329267 Ry estimated scf accuracy < 0.00009890 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.9 total cpu time spent up to now is 193.6 secs total energy = -567.72328390 Ry Harris-Foulkes estimate = -567.72328564 Ry estimated scf accuracy < 0.00001145 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.1 total cpu time spent up to now is 203.1 secs total energy = -567.72328483 Ry Harris-Foulkes estimate = -567.72328489 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 4.1 total cpu time spent up to now is 219.1 secs total energy = -567.72328504 Ry Harris-Foulkes estimate = -567.72328501 Ry estimated scf accuracy < 0.00000031 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 1.0 total cpu time spent up to now is 227.7 secs total energy = -567.72328484 Ry Harris-Foulkes estimate = -567.72328505 Ry estimated scf accuracy < 0.00000054 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 240.5 secs total energy = -567.72328501 Ry Harris-Foulkes estimate = -567.72328507 Ry estimated scf accuracy < 0.00000132 Ry iteration # 17 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 1.1 total cpu time spent up to now is 249.1 secs total energy = -567.72328490 Ry Harris-Foulkes estimate = -567.72328503 Ry estimated scf accuracy < 0.00000077 Ry iteration # 18 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.1 total cpu time spent up to now is 259.0 secs total energy = -567.72328495 Ry Harris-Foulkes estimate = -567.72328495 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.4 total cpu time spent up to now is 272.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5121 PWs) bands (ev): -31.3644 -31.3644 -31.3353 -31.3353 -31.3353 -31.3353 -12.4286 -12.4286 -12.4194 -12.4194 -12.3126 -12.3126 -11.0919 -11.0919 -11.0714 -11.0714 -10.9374 -10.9374 -10.8865 -10.8865 -10.8746 -10.8746 -10.8354 -10.8354 2.3585 2.3585 5.8679 5.8679 5.9734 5.9734 6.0162 6.0162 7.4889 7.4889 7.4896 7.4896 7.9507 7.9507 8.1075 8.1075 8.3663 8.3663 8.4216 8.4216 8.5130 8.5130 8.5607 8.5607 8.6651 8.6651 8.8317 8.8317 8.8975 8.8975 8.9004 8.9004 9.1077 9.1077 9.1206 9.1206 9.3069 9.3069 9.3726 9.3726 9.4365 9.4365 9.5014 9.5014 11.5793 11.5793 11.5980 11.5980 11.7326 11.7326 11.7757 11.7757 11.7861 11.7861 12.6440 12.6440 12.6610 12.6610 12.7229 12.7229 12.7403 12.7403 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 0.3028 ( 5097 PWs) bands (ev): -31.3618 -31.3618 -31.3331 -31.3331 -31.3331 -31.3331 -12.4340 -12.4340 -12.4265 -12.4262 -12.3254 -12.3254 -11.0922 -11.0922 -11.0682 -11.0682 -10.9635 -10.9624 -10.9092 -10.9092 -10.9055 -10.9055 -10.8362 -10.8355 2.6658 2.6658 5.9983 6.0047 6.0335 6.0335 6.1576 6.1576 7.6343 7.6456 7.6456 7.6585 7.9510 7.9510 7.9729 7.9729 8.3918 8.3918 8.4814 8.5266 8.5266 8.5299 8.5796 8.6499 8.7100 8.7100 8.8166 8.8166 8.8895 8.9141 8.9141 8.9560 9.0457 9.0466 9.0546 9.0546 9.3609 9.3918 9.4136 9.4541 9.4728 9.4728 9.5509 9.5509 10.1363 10.1363 11.5001 11.5061 11.5061 11.5169 11.6685 11.6685 11.8538 11.8538 12.4001 12.4184 12.4288 12.4288 12.7599 12.7649 12.7649 12.7651 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 0.6056 ( 5103 PWs) bands (ev): -31.3567 -31.3567 -31.3286 -31.3286 -31.3286 -31.3286 -12.4464 -12.4464 -12.4418 -12.4415 -12.3531 -12.3531 -11.1005 -11.1005 -11.0660 -11.0660 -11.0166 -11.0157 -10.9597 -10.9597 -10.9432 -10.9432 -10.8322 -10.8318 3.5086 3.5086 6.0232 6.0330 6.0352 6.0352 6.8427 6.8427 7.0789 7.0789 7.5435 7.5435 7.8930 7.9459 7.9459 7.9601 8.5739 8.5739 8.5936 8.6992 8.7023 8.7023 8.7098 8.7863 8.7873 8.7873 8.8314 8.8572 8.8572 8.9232 9.0258 9.0555 9.0804 9.0804 9.1521 9.1521 9.2758 9.2758 9.3832 9.4166 9.4917 9.4917 9.8106 9.8269 9.8269 9.8472 10.4768 10.4768 10.7383 10.7695 10.7695 10.7926 11.6292 11.6292 12.6908 12.6908 12.7009 12.7012 12.8035 12.8197 12.8197 12.8283 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 0.5125 0.0959 0.0959 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9084 ( 5068 PWs) bands (ev): -31.3542 -31.3542 -31.3263 -31.3263 -31.3263 -31.3263 -12.4533 -12.4533 -12.4500 -12.4500 -12.3680 -12.3680 -11.1094 -11.1094 -11.0694 -11.0694 -11.0425 -11.0425 -10.9800 -10.9800 -10.9542 -10.9542 -10.8290 -10.8290 4.3144 4.3144 5.9100 5.9100 6.0211 6.0211 6.0265 6.0265 7.3445 7.3445 7.5431 7.5431 8.1264 8.1264 8.1686 8.1686 8.6594 8.6594 8.6740 8.6740 8.6853 8.6853 8.7275 8.7275 8.8655 8.8655 8.9611 8.9611 9.0253 9.0253 9.0518 9.0518 9.0703 9.0703 9.2172 9.2172 9.2639 9.2639 9.3337 9.3337 9.3602 9.3602 9.4366 9.4366 10.2596 10.2596 10.2972 10.2972 10.4829 10.4829 10.5119 10.5119 11.5268 11.5268 12.3863 12.3863 12.4160 12.4160 13.3351 13.3351 13.3840 13.3928 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 ( 5108 PWs) bands (ev): -31.3606 -31.3606 -31.3390 -31.3390 -31.3354 -31.3354 -12.4246 -12.4222 -12.4093 -12.4064 -12.3264 -12.3259 -11.0854 -11.0790 -11.0565 -11.0466 -10.9367 -10.9337 -10.9066 -10.9047 -10.8787 -10.8719 -10.8582 -10.8499 2.5831 2.5832 4.9558 4.9611 5.7479 5.7662 6.4072 6.4215 7.2742 7.2860 7.9332 7.9336 8.0614 8.0743 8.3482 8.3566 8.3701 8.3797 8.4656 8.4669 8.5165 8.5285 8.6131 8.6162 8.7146 8.7214 8.8198 8.8217 8.8542 8.8550 8.9956 8.9980 9.0458 9.0719 9.1285 9.1380 9.1944 9.2109 9.2294 9.2804 9.8319 9.8551 10.0188 10.0422 10.9789 10.9972 11.2436 11.2448 11.5061 11.5360 11.6578 11.6582 11.8371 11.8448 12.2366 12.2535 12.3505 12.3634 12.8287 12.8288 13.0323 13.0340 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 0.3028 ( 5099 PWs) bands (ev): -31.3581 -31.3581 -31.3367 -31.3367 -31.3331 -31.3331 -12.4307 -12.4283 -12.4164 -12.4136 -12.3382 -12.3378 -11.0859 -11.0787 -11.0542 -11.0426 -10.9588 -10.9561 -10.9324 -10.9318 -10.9062 -10.8967 -10.8623 -10.8553 2.8686 2.8687 5.1601 5.1658 5.8270 5.8427 6.6552 6.6709 7.3504 7.3555 7.9517 7.9609 8.1044 8.1104 8.2467 8.2729 8.3518 8.3656 8.5321 8.5409 8.5887 8.6242 8.6344 8.6823 8.6956 8.7291 8.7864 8.8440 8.8617 8.9118 8.9682 8.9888 9.0109 9.0346 9.0993 9.1411 9.1858 9.2174 9.2234 9.2392 9.9116 9.9484 10.0562 10.0852 10.1356 10.1390 10.7800 10.7922 11.1765 11.1863 11.6024 11.6044 11.7473 11.7562 12.0742 12.0820 12.4907 12.5105 12.7021 12.7113 13.0002 13.0101 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 0.0467 0.0196 0.0000 0.0000 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 0.6056 ( 5078 PWs) bands (ev): -31.3531 -31.3531 -31.3322 -31.3322 -31.3286 -31.3286 -12.4443 -12.4420 -12.4322 -12.4295 -12.3639 -12.3635 -11.0945 -11.0882 -11.0527 -11.0420 -11.0093 -11.0076 -10.9828 -10.9776 -10.9461 -10.9323 -10.8601 -10.8553 3.6362 3.6363 5.6067 5.6118 5.9539 5.9615 7.1438 7.1486 7.2415 7.2517 7.4725 7.4882 7.9724 7.9892 8.1507 8.1764 8.5080 8.5363 8.5769 8.5951 8.6631 8.6975 8.7143 8.7622 8.7981 8.8415 8.8563 8.8699 8.8910 8.9290 8.9894 9.0229 9.0554 9.0601 9.1271 9.1418 9.2179 9.2822 9.3216 9.3537 9.4592 9.4901 9.8189 9.8347 10.2557 10.2646 10.3641 10.3834 10.5795 10.6150 10.7270 10.7448 11.2572 11.2604 12.2538 12.2684 12.5037 12.5218 13.0525 13.0904 13.1604 13.1712 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 0.7056 0.3941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9084 ( 5086 PWs) bands (ev): -31.3506 -31.3506 -31.3299 -31.3299 -31.3264 -31.3264 -12.4520 -12.4497 -12.4408 -12.4382 -12.3777 -12.3774 -11.1035 -11.0986 -11.0581 -11.0518 -11.0334 -11.0328 -11.0012 -10.9921 -10.9578 -10.9427 -10.8570 -10.8530 4.3053 4.3053 5.9101 5.9103 6.0015 6.0019 6.1650 6.1653 7.3723 7.3730 7.7746 7.7830 8.0283 8.0666 8.0992 8.1399 8.5176 8.5573 8.6637 8.6901 8.7014 8.7352 8.7636 8.8160 8.8466 8.8542 8.8748 8.9266 8.9775 9.0354 9.0503 9.0536 9.0761 9.0926 9.1558 9.1700 9.2202 9.2321 9.2907 9.3245 9.5408 9.5594 9.6180 9.6210 10.0204 10.0347 10.1020 10.1156 10.3226 10.3366 10.6109 10.6312 11.0167 11.0175 12.5732 12.5954 12.7973 12.8136 12.9779 13.0121 13.0281 13.0456 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 0.9996 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 ( 5110 PWs) bands (ev): -31.3546 -31.3546 -31.3450 -31.3450 -31.3355 -31.3355 -12.4212 -12.4212 -12.3832 -12.3832 -12.3498 -12.3498 -11.0763 -11.0763 -11.0070 -11.0070 -10.9627 -10.9627 -10.9065 -10.9065 -10.8960 -10.8960 -10.8621 -10.8621 2.9189 2.9189 4.3102 4.3102 5.5980 5.5980 6.3272 6.3272 7.6327 7.6327 7.9549 7.9549 8.2251 8.2251 8.2401 8.2401 8.4964 8.4964 8.6074 8.6074 8.6799 8.6799 8.7205 8.7205 8.7378 8.7378 8.8133 8.8133 8.8561 8.8561 8.8963 8.8963 8.9547 8.9547 9.0854 9.0854 9.1613 9.1613 9.4143 9.4143 10.0559 10.0559 10.6636 10.6636 10.7904 10.7904 11.0264 11.0264 11.0390 11.0390 11.6522 11.6522 11.8376 11.8376 11.9700 11.9700 12.0436 12.0436 12.3562 12.3562 13.4585 13.4585 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 0.9961 0.9961 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 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 0.3028 ( 5114 PWs) bands (ev): -31.3521 -31.3521 -31.3427 -31.3427 -31.3332 -31.3332 -12.4278 -12.4275 -12.3918 -12.3914 -12.3604 -12.3597 -11.0760 -11.0738 -11.0077 -11.0050 -10.9742 -10.9736 -10.9360 -10.9325 -10.9212 -10.9196 -10.8786 -10.8763 3.1594 3.1596 4.5882 4.5908 5.6964 5.7060 6.5609 6.5710 7.8382 7.8455 7.9564 7.9868 8.2257 8.2499 8.2699 8.3429 8.4154 8.4383 8.5210 8.5244 8.6087 8.6092 8.6970 8.7102 8.7242 8.7475 8.8257 8.8393 8.8887 8.8958 8.8968 8.9384 8.9492 8.9843 9.0441 9.1007 9.1473 9.1585 9.4162 9.4166 9.7694 9.8202 10.2884 10.2950 10.4570 10.4678 10.7899 10.7916 10.9388 10.9400 11.3995 11.4081 11.5691 11.5905 11.6442 11.6552 12.5506 12.5555 12.6948 12.7255 13.2224 13.2358 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 0.0230 0.0204 0.0000 0.0000 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 0.6056 ( 5082 PWs) bands (ev): -31.3473 -31.3472 -31.3380 -31.3380 -31.3287 -31.3287 -12.4420 -12.4417 -12.4102 -12.4098 -12.3827 -12.3821 -11.0813 -11.0786 -11.0237 -11.0189 -11.0142 -11.0141 -10.9795 -10.9744 -10.9497 -10.9492 -10.8897 -10.8881 3.7930 3.7933 5.2893 5.2936 5.8835 5.8903 7.0846 7.0878 7.3616 7.3621 7.9900 7.9963 8.0614 8.0680 8.2269 8.2954 8.3052 8.3194 8.3976 8.4146 8.6739 8.6909 8.7833 8.7897 8.8618 8.8895 8.8961 8.9111 8.9410 8.9705 8.9791 9.0373 9.0380 9.0457 9.0824 9.1228 9.2095 9.2576 9.2797 9.2932 9.3199 9.3526 9.9673 9.9835 10.0704 10.0743 10.3693 10.4148 10.7229 10.7491 10.8892 10.8956 10.9885 10.9908 11.9444 11.9642 12.4209 12.4459 12.7909 12.8158 13.0830 13.0915 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 0.7649 0.3219 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 = 0.0000-0.5774-0.9084 ( 5056 PWs) bands (ev): -31.3448 -31.3448 -31.3356 -31.3356 -31.3264 -31.3264 -12.4498 -12.4498 -12.4200 -12.4200 -12.3945 -12.3945 -11.0885 -11.0885 -11.0403 -11.0403 -11.0388 -11.0388 -10.9880 -10.9880 -10.9532 -10.9532 -10.8888 -10.8888 4.2954 4.2954 5.8217 5.8217 5.9835 5.9835 6.5486 6.5486 7.3976 7.3976 7.7201 7.7201 7.9850 7.9850 8.0846 8.0846 8.3642 8.3642 8.6841 8.6841 8.7320 8.7320 8.8462 8.8462 8.8899 8.8899 8.9348 8.9348 8.9980 8.9980 9.0685 9.0685 9.1020 9.1020 9.1166 9.1166 9.2224 9.2224 9.2987 9.2987 9.6621 9.6621 9.8515 9.8515 9.9963 9.9963 10.0453 10.0453 10.2519 10.2519 10.4242 10.4242 10.7598 10.7598 12.2930 12.2930 12.5314 12.5314 12.5868 12.5868 12.7641 12.7641 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 0.1778 0.1778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5090 PWs) bands (ev): -31.3546 -31.3546 -31.3450 -31.3450 -31.3355 -31.3355 -12.4200 -12.4200 -12.3854 -12.3854 -12.3489 -12.3489 -11.0735 -11.0735 -11.0156 -11.0156 -10.9587 -10.9587 -10.9079 -10.9079 -10.8819 -10.8819 -10.8731 -10.8731 2.9002 2.9002 4.5581 4.5581 5.0384 5.0384 7.1092 7.1092 7.2668 7.2668 7.9160 7.9160 8.1655 8.1655 8.2857 8.2857 8.4600 8.4600 8.5897 8.5897 8.6632 8.6632 8.7428 8.7428 8.7703 8.7703 8.8054 8.8054 8.8817 8.8817 8.9571 8.9571 8.9774 8.9774 9.0421 9.0421 9.0891 9.0891 9.4058 9.4058 9.7981 9.7981 10.6795 10.6795 10.8081 10.8081 11.0372 11.0372 11.3151 11.3151 11.8044 11.8044 11.8332 11.8332 11.8534 11.8534 12.0697 12.0697 12.3386 12.3386 13.5274 13.5274 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 0.9875 0.9875 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 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 0.3028 ( 5084 PWs) bands (ev): -31.3522 -31.3522 -31.3426 -31.3426 -31.3332 -31.3332 -12.4265 -12.4265 -12.3936 -12.3934 -12.3594 -12.3591 -11.0728 -11.0705 -11.0169 -11.0168 -10.9707 -10.9694 -10.9366 -10.9351 -10.9059 -10.9057 -10.8876 -10.8864 3.1453 3.1454 4.8071 4.8080 5.2437 5.2449 7.2966 7.3020 7.3268 7.3287 8.0208 8.0336 8.1551 8.1889 8.2668 8.2997 8.4026 8.4537 8.5753 8.5805 8.6031 8.6235 8.6978 8.7281 8.7581 8.7668 8.8254 8.8559 8.8959 8.9260 8.9317 8.9553 8.9833 9.0054 9.0345 9.0983 9.1037 9.1239 9.3205 9.3228 9.7259 9.7394 10.2332 10.2497 10.5121 10.5210 10.7380 10.7444 10.9669 10.9683 11.4351 11.4366 11.4896 11.4985 12.0736 12.0763 12.3258 12.3322 12.5317 12.5437 13.3946 13.4015 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 0.5177 0.4015 0.0000 0.0000 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 0.6056 ( 5089 PWs) bands (ev): -31.3473 -31.3473 -31.3379 -31.3379 -31.3287 -31.3287 -12.4410 -12.4409 -12.4117 -12.4115 -12.3819 -12.3816 -11.0774 -11.0745 -11.0339 -11.0336 -11.0101 -11.0099 -10.9814 -10.9780 -10.9366 -10.9365 -10.8951 -10.8943 3.7881 3.7883 5.4133 5.4152 5.6919 5.6937 7.3160 7.3206 7.3946 7.3963 7.7342 7.7430 8.0242 8.0544 8.1677 8.2041 8.2807 8.3059 8.6351 8.6371 8.6764 8.7186 8.7848 8.8007 8.8232 8.8417 8.8914 8.9173 8.9493 8.9685 9.0176 9.0264 9.0416 9.0832 9.1038 9.1315 9.1453 9.1627 9.2871 9.3084 9.3587 9.3777 9.8851 9.8878 10.1841 10.1909 10.2938 10.3097 10.7487 10.7672 10.7908 10.7999 10.9870 10.9909 12.2158 12.2158 12.3111 12.3119 12.8318 12.8454 13.1271 13.1343 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 0.3272 0.1111 0.0216 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9084 ( 5072 PWs) bands (ev): -31.3448 -31.3448 -31.3356 -31.3356 -31.3265 -31.3265 -12.4489 -12.4489 -12.4215 -12.4215 -12.3939 -12.3939 -11.0846 -11.0846 -11.0511 -11.0511 -11.0344 -11.0344 -10.9916 -10.9916 -10.9424 -10.9424 -10.8934 -10.8934 4.2949 4.2949 5.8577 5.8577 5.9396 5.9396 6.5308 6.5308 7.4950 7.4950 7.8362 7.8362 7.8594 7.8594 7.9560 7.9560 8.4079 8.4079 8.7295 8.7295 8.7648 8.7648 8.8350 8.8350 8.8819 8.8819 8.9397 8.9397 9.0106 9.0106 9.0290 9.0290 9.1078 9.1078 9.1676 9.1676 9.2284 9.2284 9.2698 9.2698 9.6420 9.6420 9.7599 9.7599 9.8230 9.8230 10.1115 10.1115 10.2077 10.2077 10.6012 10.6012 10.9297 10.9297 12.1775 12.1775 12.5080 12.5080 12.5465 12.5465 12.7234 12.7234 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 10.7389 ev ! total energy = -567.72328495 Ry Harris-Foulkes estimate = -567.72328495 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -144.75382712 Ry hartree contribution = 130.40478165 Ry xc contribution = -186.90473998 Ry ewald contribution = -366.46882311 Ry smearing contrib. (-TS) = -0.00067640 Ry convergence has been achieved in 19 iterations Writing output data file YAlNi.save init_run : 11.81s CPU 21.32s WALL ( 1 calls) electrons : 217.41s CPU 222.92s WALL ( 1 calls) Called by init_run: wfcinit : 5.69s CPU 6.26s WALL ( 1 calls) potinit : 0.57s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 177.87s CPU 181.19s WALL ( 19 calls) sum_band : 27.74s CPU 28.30s WALL ( 19 calls) v_of_rho : 0.32s CPU 1.00s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.31s CPU 0.68s WALL ( 20 calls) newd : 12.02s CPU 12.11s WALL ( 20 calls) mix_rho : 0.24s CPU 1.23s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.42s WALL ( 624 calls) cegterg : 170.04s CPU 173.04s WALL ( 304 calls) Called by sum_band: sum_band:bec : 4.52s CPU 4.63s WALL ( 304 calls) addusdens : 3.61s CPU 3.64s WALL ( 19 calls) Called by *egterg: h_psi : 88.05s CPU 89.58s WALL ( 1061 calls) s_psi : 16.76s CPU 16.86s WALL ( 1061 calls) g_psi : 0.12s CPU 0.17s WALL ( 741 calls) cdiaghg : 42.87s CPU 42.74s WALL ( 1045 calls) cegterg:over : 12.01s CPU 11.93s WALL ( 741 calls) cegterg:upda : 2.58s CPU 2.75s WALL ( 741 calls) cegterg:last : 1.45s CPU 1.53s WALL ( 304 calls) Called by h_psi: h_psi:vloc : 58.53s CPU 59.26s WALL ( 1061 calls) h_psi:vnl : 29.44s CPU 30.16s WALL ( 1061 calls) add_vuspsi : 12.17s CPU 12.70s WALL ( 1061 calls) General routines calbec : 23.84s CPU 23.96s WALL ( 1365 calls) fft : 1.11s CPU 2.15s WALL ( 604 calls) ffts : 0.10s CPU 0.10s WALL ( 156 calls) fftw : 66.46s CPU 67.29s WALL ( 314520 calls) interpolate : 0.31s CPU 0.35s WALL ( 156 calls) Parallel routines fft_scatter : 41.23s CPU 41.86s WALL ( 315280 calls) PWSCF : 4m 0.88s CPU 4m42.04s WALL This run was terminated on: 18:13:40 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=