Program PWSCF v.5.1.1 starts on 12Oct2015 at 7:22:29 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 40 19 5 2260 729 109 Max 41 20 6 2271 742 118 Sum 1957 931 265 108779 35295 5395 bravais-lattice index = 14 lattice parameter (alat) = 8.2093 a.u. unit-cell volume = 738.3214 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 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)= 8.209348 celldm(2)= 1.000000 celldm(3)= 1.540951 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 1.540951 ) 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 0.648950 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Zr 4.00 91.22400 Zr( 1.00) Ga 13.00 69.72300 Ga( 1.00) Au 11.00 196.96660 Au( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1622375), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3244749), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1622375), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3244749), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1622375), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3244749), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1622375), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3244749), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1622375), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3244749), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1622375), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3244749), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1622375), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3244749), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1622375), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3244749), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 108779 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 35295 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 208, 68) NL pseudopotentials 0.27 Mb ( 104, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2262) G-vector shells 0.01 Mb ( 1102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 208, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 55.99003, renormalised to 56.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 70.5 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 82.9 secs total energy = -531.88471388 Ry Harris-Foulkes estimate = -532.25404981 Ry estimated scf accuracy < 0.83689673 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 3.1 total cpu time spent up to now is 94.2 secs total energy = -532.05699342 Ry Harris-Foulkes estimate = -532.13028122 Ry estimated scf accuracy < 0.22859434 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 2.8 total cpu time spent up to now is 103.1 secs total energy = -532.07996873 Ry Harris-Foulkes estimate = -532.09980109 Ry estimated scf accuracy < 0.07733013 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.3 total cpu time spent up to now is 111.1 secs total energy = -532.08096224 Ry Harris-Foulkes estimate = -532.08923495 Ry estimated scf accuracy < 0.01965387 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 4.4 total cpu time spent up to now is 124.5 secs total energy = -532.08433855 Ry Harris-Foulkes estimate = -532.08704662 Ry estimated scf accuracy < 0.00555018 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-06, avg # of iterations = 3.3 total cpu time spent up to now is 137.6 secs total energy = -532.08564666 Ry Harris-Foulkes estimate = -532.08590534 Ry estimated scf accuracy < 0.00105310 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 3.3 total cpu time spent up to now is 146.8 secs total energy = -532.08573110 Ry Harris-Foulkes estimate = -532.08576897 Ry estimated scf accuracy < 0.00012795 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 4.0 total cpu time spent up to now is 159.4 secs total energy = -532.08578257 Ry Harris-Foulkes estimate = -532.08579920 Ry estimated scf accuracy < 0.00012065 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 166.3 secs total energy = -532.08576245 Ry Harris-Foulkes estimate = -532.08578612 Ry estimated scf accuracy < 0.00005131 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 3.1 total cpu time spent up to now is 175.6 secs total energy = -532.08577450 Ry Harris-Foulkes estimate = -532.08577548 Ry estimated scf accuracy < 0.00000198 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 4.0 total cpu time spent up to now is 187.9 secs total energy = -532.08577537 Ry Harris-Foulkes estimate = -532.08577535 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 204.0 secs total energy = -532.08577533 Ry Harris-Foulkes estimate = -532.08577542 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 3.8 total cpu time spent up to now is 215.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4397 PWs) bands (ev): -2.6438 -2.6438 -2.6266 -2.6266 -2.6233 -2.6233 -2.6106 -2.6106 -2.2010 -2.2010 -2.1941 -2.1941 -2.1703 -2.1703 -2.1643 -2.1643 -2.1383 -2.1383 -2.1294 -2.1294 2.2575 2.2575 4.4255 4.4255 5.5885 5.5885 5.7953 5.7953 5.8989 5.8989 6.2009 6.2009 6.6887 6.6887 6.8952 6.8952 7.0339 7.0339 7.3561 7.3561 7.7065 7.7065 8.1793 8.1793 9.3351 9.3351 10.7777 10.7777 10.9037 10.9037 11.4293 11.4293 12.8428 12.8428 12.9338 12.9338 13.6935 13.6935 13.7753 13.7753 14.2955 14.2955 14.5249 14.5249 14.7776 14.7776 16.0719 16.0719 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 0.0000 0.0000 0.0000 0.0000 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 0.1622 ( 4384 PWs) bands (ev): -2.6418 -2.6418 -2.6263 -2.6243 -2.6228 -2.6228 -2.6126 -2.6106 -2.2003 -2.2003 -2.1920 -2.1899 -2.1711 -2.1711 -2.1628 -2.1628 -2.1416 -2.1416 -2.1336 -2.1316 2.4739 2.4739 3.9528 3.9528 5.5591 5.6463 5.7475 5.8220 5.9892 5.9892 6.1589 6.1589 6.7192 6.7192 6.8586 6.8586 7.0208 7.1756 7.4698 7.4698 7.6660 7.6660 7.9433 8.1548 9.9043 9.9043 11.0435 11.0435 11.1371 11.3011 11.6066 11.6066 12.6074 12.6074 12.7910 12.8775 13.1642 13.4518 13.4713 13.4713 14.1406 14.1406 14.1749 14.2546 14.8124 14.8124 14.9881 14.9881 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3245 ( 4408 PWs) bands (ev): -2.6395 -2.6395 -2.6244 -2.6244 -2.6227 -2.6227 -2.6126 -2.6126 -2.1994 -2.1994 -2.1879 -2.1879 -2.1720 -2.1720 -2.1615 -2.1615 -2.1456 -2.1456 -2.1361 -2.1361 2.9604 2.9604 3.2539 3.2539 5.5996 5.5996 5.7911 5.7911 6.0945 6.0945 6.1473 6.1473 6.7153 6.7153 6.8568 6.8568 7.1617 7.1617 7.4513 7.4513 7.6285 7.6285 7.9249 7.9249 11.0896 11.0896 11.3492 11.3492 11.6265 11.6265 11.8106 11.8106 11.9043 11.9043 12.2470 12.2470 13.3326 13.3326 13.5054 13.5054 13.8107 13.8107 13.8287 13.8287 14.0584 14.0584 14.5993 14.5993 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 0.5979 0.5979 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 0.1650-0.0000 ( 4394 PWs) bands (ev): -2.6433 -2.6433 -2.6284 -2.6284 -2.6215 -2.6215 -2.6139 -2.6139 -2.2011 -2.2011 -2.1944 -2.1944 -2.1737 -2.1737 -2.1649 -2.1649 -2.1362 -2.1362 -2.1296 -2.1296 2.5035 2.5035 4.4828 4.4828 5.6855 5.6855 5.7644 5.7644 5.9263 5.9263 6.1306 6.1306 6.8184 6.8184 6.8467 6.8467 6.9642 6.9642 7.6889 7.6889 7.8984 7.8984 8.1590 8.1590 9.3176 9.3176 10.2544 10.2544 10.9085 10.9085 11.5685 11.5685 11.9561 11.9561 12.3811 12.3811 13.0848 13.0848 13.7725 13.7725 14.1229 14.1229 14.5702 14.5702 15.4282 15.4282 15.5010 15.5010 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1622 ( 4412 PWs) bands (ev): -2.6414 -2.6413 -2.6285 -2.6263 -2.6214 -2.6211 -2.6156 -2.6139 -2.2005 -2.2004 -2.1927 -2.1905 -2.1743 -2.1742 -2.1642 -2.1638 -2.1400 -2.1398 -2.1336 -2.1317 2.7060 2.7068 4.0718 4.0811 5.6681 5.7059 5.7451 5.7971 6.0112 6.0216 6.1455 6.1646 6.8035 6.8079 6.8343 6.8460 7.0313 7.1311 7.6083 7.6192 7.7271 7.7758 7.9895 8.1364 9.8386 9.8993 10.5327 10.5563 11.1040 11.1819 11.4935 11.5482 11.8365 11.8377 12.1890 12.2041 13.1948 13.2053 13.5969 13.6334 13.7294 13.7686 14.1470 14.1835 15.4295 15.4444 15.4955 15.5270 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 0.9906 0.9720 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 0.1650-0.3245 ( 4414 PWs) bands (ev): -2.6393 -2.6393 -2.6262 -2.6262 -2.6210 -2.6210 -2.6156 -2.6156 -2.1995 -2.1995 -2.1883 -2.1883 -2.1748 -2.1748 -2.1629 -2.1629 -2.1440 -2.1440 -2.1358 -2.1358 3.1372 3.1372 3.4727 3.4727 5.6701 5.6701 5.7957 5.7957 6.1272 6.1272 6.1706 6.1706 6.7844 6.7844 6.8525 6.8525 7.2065 7.2065 7.4808 7.4808 7.6745 7.6745 7.9262 7.9262 10.5464 10.5464 10.9087 10.9087 11.3339 11.3339 11.5988 11.5988 11.7416 11.7416 11.8531 11.8531 13.2892 13.2892 13.4624 13.4624 13.6720 13.6720 13.7117 13.7117 14.7435 14.7435 14.9286 14.9286 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 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 0.3299-0.0000 ( 4406 PWs) bands (ev): -2.6417 -2.6417 -2.6306 -2.6306 -2.6229 -2.6229 -2.6187 -2.6187 -2.2018 -2.2018 -2.1946 -2.1946 -2.1817 -2.1817 -2.1649 -2.1649 -2.1333 -2.1333 -2.1297 -2.1297 3.1693 3.1693 4.6648 4.6648 5.6111 5.6111 5.8498 5.8498 6.0159 6.0159 6.1781 6.1781 6.8380 6.8380 7.0238 7.0238 7.1866 7.1866 7.6481 7.6481 8.0712 8.0712 8.5713 8.5713 9.2079 9.2079 9.5141 9.5141 10.6214 10.6214 11.1026 11.1026 11.2015 11.2015 11.4279 11.4279 12.3058 12.3058 13.7680 13.7680 13.8703 13.8703 14.5532 14.5532 14.7336 14.7336 15.0445 15.0445 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 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1622 ( 4408 PWs) bands (ev): -2.6399 -2.6397 -2.6302 -2.6291 -2.6235 -2.6227 -2.6188 -2.6185 -2.2010 -2.2005 -2.1926 -2.1915 -2.1818 -2.1815 -2.1648 -2.1644 -2.1372 -2.1369 -2.1331 -2.1322 3.3251 3.3287 4.3916 4.4169 5.6956 5.7116 5.8756 5.9205 6.0606 6.0933 6.1724 6.2024 6.8415 6.8493 7.0765 7.0921 7.1143 7.1806 7.6062 7.6134 7.8208 7.9980 8.2744 8.2854 8.9917 9.1244 9.8895 10.0086 10.5605 10.6316 11.1452 11.1460 11.1812 11.2387 11.7036 11.7728 12.6640 12.7009 13.3369 13.4356 13.7203 13.7310 14.1483 14.1621 14.8724 14.9480 15.2824 15.3255 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 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 0.3299-0.3245 ( 4410 PWs) bands (ev): -2.6381 -2.6381 -2.6283 -2.6283 -2.6234 -2.6234 -2.6186 -2.6186 -2.1997 -2.1997 -2.1889 -2.1889 -2.1816 -2.1816 -2.1642 -2.1642 -2.1411 -2.1411 -2.1359 -2.1359 3.6066 3.6066 4.0378 4.0378 5.8402 5.8402 5.8695 5.8695 6.1459 6.1459 6.2291 6.2291 6.8695 6.8695 7.0065 7.0065 7.2572 7.2572 7.5162 7.5162 7.8004 7.8004 7.9768 7.9768 9.3143 9.3143 9.5428 9.5428 11.1557 11.1557 11.1792 11.1792 11.4769 11.4769 11.7186 11.7186 13.0857 13.0857 13.1446 13.1446 13.5719 13.5719 13.9496 13.9496 14.8398 14.8398 14.9783 14.9783 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 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 0.4949-0.0000 ( 4420 PWs) bands (ev): -2.6400 -2.6400 -2.6320 -2.6320 -2.6290 -2.6290 -2.6187 -2.6187 -2.2025 -2.2025 -2.1939 -2.1939 -2.1889 -2.1889 -2.1639 -2.1639 -2.1334 -2.1334 -2.1284 -2.1284 3.8956 3.8956 4.8793 4.8793 5.6073 5.6073 5.8435 5.8435 6.1624 6.1624 6.4070 6.4070 6.7339 6.7339 7.1097 7.1097 7.4272 7.4272 7.6782 7.6782 7.8891 7.8891 8.0533 8.0533 8.8962 8.8962 9.8085 9.8085 10.1769 10.1769 10.3450 10.3450 11.0235 11.0235 11.4337 11.4337 12.1890 12.1890 13.5429 13.5429 13.7551 13.7551 13.8496 13.8496 14.2229 14.2229 14.8154 14.8154 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1622 ( 4414 PWs) bands (ev): -2.6379 -2.6376 -2.6315 -2.6315 -2.6291 -2.6290 -2.6183 -2.6183 -2.2015 -2.2008 -2.1917 -2.1915 -2.1883 -2.1880 -2.1640 -2.1637 -2.1375 -2.1361 -2.1321 -2.1319 3.9790 3.9877 4.7317 4.7493 5.7379 5.8140 5.9321 5.9598 6.1363 6.2174 6.3912 6.4354 6.7308 6.7606 7.0619 7.1165 7.3848 7.4101 7.6494 7.7184 7.7930 7.9264 7.9911 8.1095 8.5763 8.5845 8.9281 9.1289 10.4133 10.4192 10.5615 10.6620 11.2065 11.2074 11.7386 11.9160 12.4583 12.5028 13.2172 13.3916 13.6900 13.6926 14.0083 14.0816 14.1206 14.1354 14.8327 14.8348 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 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 0.4949-0.3245 ( 4406 PWs) bands (ev): -2.6356 -2.6356 -2.6310 -2.6310 -2.6292 -2.6292 -2.6180 -2.6180 -2.1997 -2.1997 -2.1895 -2.1895 -2.1868 -2.1868 -2.1637 -2.1637 -2.1404 -2.1404 -2.1358 -2.1358 4.1105 4.1105 4.5706 4.5706 5.9396 5.9396 6.0565 6.0565 6.2686 6.2686 6.4100 6.4100 6.7903 6.7903 6.9780 6.9780 7.3677 7.3677 7.6836 7.6836 7.8354 7.8354 8.0573 8.0573 8.1466 8.1466 8.7115 8.7115 10.6996 10.6996 10.7882 10.7882 11.0463 11.0463 12.1468 12.1468 12.8967 12.8967 13.2312 13.2312 13.6945 13.6945 14.0402 14.0402 14.2344 14.2344 14.3092 14.3092 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4393 PWs) bands (ev): -2.6422 -2.6419 -2.6319 -2.6285 -2.6212 -2.6211 -2.6198 -2.6170 -2.2017 -2.2012 -2.1949 -2.1948 -2.1814 -2.1771 -2.1670 -2.1632 -2.1349 -2.1328 -2.1299 -2.1297 2.9585 2.9645 4.5939 4.6384 5.6287 5.6816 5.8347 5.8744 5.9405 5.9778 6.0041 6.2415 6.7469 6.9171 6.9578 7.0111 7.0477 7.1479 7.6230 7.7011 8.0672 8.1145 8.5029 8.5108 9.2350 9.2782 9.7316 9.7584 10.5328 10.6865 10.7951 10.8877 11.6083 11.7113 11.7576 11.8860 12.4164 12.4179 13.7993 13.8350 13.8970 13.8981 14.5667 14.6074 14.7926 14.9177 15.1865 15.3717 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 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 = 0.1429 0.2474 0.1622 ( 4405 PWs) bands (ev): -2.6405 -2.6400 -2.6311 -2.6273 -2.6216 -2.6208 -2.6197 -2.6177 -2.2009 -2.2003 -2.1928 -2.1912 -2.1817 -2.1773 -2.1668 -2.1626 -2.1385 -2.1365 -2.1335 -2.1321 3.1312 3.1392 4.2896 4.3307 5.6897 5.7487 5.8155 5.8759 6.0366 6.0645 6.1075 6.2337 6.7686 6.9153 6.9676 7.0464 7.0795 7.1683 7.5722 7.6592 7.7896 8.0063 8.1800 8.1970 9.3834 9.4916 10.1587 10.3457 10.4379 10.4714 10.8397 11.0562 11.5786 11.7701 11.8439 11.9095 12.7028 12.7594 13.4538 13.4854 13.8334 13.8734 14.0110 14.0905 15.1561 15.3256 15.3488 15.4874 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 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 = 0.1429 0.2474-0.3245 ( 4418 PWs) bands (ev): -2.6391 -2.6379 -2.6297 -2.6262 -2.6218 -2.6207 -2.6196 -2.6186 -2.1997 -2.1995 -2.1894 -2.1883 -2.1819 -2.1776 -2.1666 -2.1619 -2.1425 -2.1407 -2.1362 -2.1356 3.4583 3.4682 3.8599 3.8787 5.7855 5.7974 5.8230 5.8251 6.1603 6.1698 6.1794 6.2225 6.8362 6.8754 6.9650 6.9684 7.2381 7.2494 7.4746 7.5328 7.7331 7.7834 7.9442 7.9686 9.6369 9.6806 9.9600 10.0126 10.8547 11.0319 11.1889 11.3466 11.6490 11.6543 11.7931 11.8366 13.2090 13.2852 13.3013 13.3923 13.4216 13.4362 13.7204 13.8558 15.0839 15.1042 15.2071 15.2404 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 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 = 0.1429 0.4124-0.0000 ( 4417 PWs) bands (ev): -2.6410 -2.6392 -2.6347 -2.6306 -2.6292 -2.6245 -2.6194 -2.6181 -2.2025 -2.2014 -2.1950 -2.1949 -2.1914 -2.1826 -2.1686 -2.1600 -2.1357 -2.1308 -2.1293 -2.1284 3.6585 3.6981 4.8361 4.9299 5.5883 5.6374 5.8995 5.9008 6.0259 6.0600 6.1431 6.4176 6.7992 6.9819 7.0266 7.1667 7.2973 7.3863 7.6138 7.7126 7.9708 8.0086 8.3612 8.3675 8.8259 9.0094 9.5844 9.6731 9.8742 9.9591 10.4158 10.5224 10.9899 11.2893 11.4687 11.4968 12.2238 12.2709 13.5410 13.6385 13.7306 13.7456 14.2182 14.2486 14.5110 14.6106 14.6412 14.6996 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 0.8909 0.2040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1622 ( 4399 PWs) bands (ev): -2.6386 -2.6376 -2.6342 -2.6302 -2.6283 -2.6244 -2.6190 -2.6181 -2.2012 -2.2000 -2.1930 -2.1919 -2.1907 -2.1822 -2.1690 -2.1597 -2.1381 -2.1346 -2.1326 -2.1320 3.7742 3.8162 4.6447 4.7441 5.7350 5.7676 5.9482 5.9883 6.0740 6.1055 6.1811 6.4078 6.8019 6.9811 7.0483 7.2005 7.2711 7.3364 7.5789 7.6945 7.7747 7.9480 8.3702 8.4460 8.5486 8.6099 9.0728 9.2847 10.1022 10.2602 10.6340 10.8174 11.1258 11.2825 11.7234 11.9364 12.4819 12.5055 13.3570 13.4266 13.6995 13.8011 14.0884 14.1710 14.2045 14.2564 15.1641 15.2108 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 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 = 0.1429 0.4124-0.3245 ( 4416 PWs) bands (ev): -2.6368 -2.6361 -2.6336 -2.6299 -2.6273 -2.6246 -2.6187 -2.6184 -2.1998 -2.1989 -2.1914 -2.1893 -2.1884 -2.1819 -2.1697 -2.1593 -2.1410 -2.1389 -2.1363 -2.1359 3.9586 3.9970 4.4057 4.4969 5.9165 5.9445 5.9780 6.0264 6.1391 6.1768 6.2591 6.3610 6.8729 6.9123 7.0425 7.1772 7.2988 7.3160 7.5146 7.6184 7.7486 7.8361 8.0701 8.0749 8.6105 8.6458 8.8360 8.9540 10.4369 10.5497 10.6675 10.8608 11.2024 11.3674 12.0341 12.0442 12.9440 12.9578 13.0804 13.1384 13.6452 13.6670 14.0888 14.1419 14.4166 14.4833 14.5321 14.5608 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 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 = 0.1429 0.5774-0.0000 ( 4422 PWs) bands (ev): -2.6404 -2.6376 -2.6354 -2.6347 -2.6298 -2.6268 -2.6201 -2.6176 -2.2028 -2.2016 -2.1971 -2.1944 -2.1938 -2.1857 -2.1688 -2.1581 -2.1366 -2.1311 -2.1284 -2.1273 4.0150 4.1087 5.0005 5.1161 5.7181 5.7550 5.8646 5.8956 6.1429 6.2333 6.4353 6.4672 6.6776 6.7431 7.0531 7.1887 7.2396 7.5038 7.5654 7.7408 7.8467 7.8648 7.9071 8.0846 8.5933 8.6410 9.5378 9.5533 9.7792 9.9080 10.5745 10.8823 10.9763 10.9847 11.1224 11.1938 12.3688 12.4023 13.3314 13.4016 13.6524 13.6703 14.0339 14.1029 14.5415 14.5506 14.6351 14.6856 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1622 ( 4415 PWs) bands (ev): -2.6380 -2.6359 -2.6353 -2.6339 -2.6293 -2.6269 -2.6193 -2.6178 -2.2014 -2.1999 -2.1961 -2.1920 -2.1916 -2.1850 -2.1695 -2.1579 -2.1390 -2.1352 -2.1318 -2.1312 4.1040 4.1921 4.8467 4.9797 5.8256 5.9596 5.9697 6.0296 6.1314 6.2224 6.4184 6.5308 6.6649 6.7760 6.9531 7.2208 7.3044 7.5039 7.5741 7.7258 7.8098 7.8176 7.8585 8.1111 8.5264 8.5438 8.7318 8.9059 9.9664 10.1225 10.4401 10.6607 11.0005 11.0758 11.7994 11.9534 12.5634 12.6054 13.2580 13.3632 13.4497 13.5151 13.9808 14.1158 14.3880 14.4111 14.6569 14.6764 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 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 = 0.1429 0.5774-0.3245 ( 4408 PWs) bands (ev): -2.6366 -2.6342 -2.6337 -2.6335 -2.6289 -2.6270 -2.6185 -2.6182 -2.1997 -2.1985 -2.1950 -2.1897 -2.1882 -2.1841 -2.1705 -2.1575 -2.1412 -2.1398 -2.1356 -2.1355 4.2447 4.3123 4.6495 4.8103 5.9833 6.0143 6.0815 6.0903 6.2571 6.3583 6.5474 6.6108 6.6307 6.7465 6.8420 7.1995 7.3738 7.4482 7.6018 7.7041 7.7440 7.7753 7.8421 8.0892 8.1811 8.1974 8.4644 8.5760 10.2559 10.2583 10.4527 10.5188 11.0393 11.2391 12.1220 12.1489 12.8002 12.8199 13.1339 13.1562 13.6910 13.7631 13.9488 14.0590 14.1132 14.1772 14.3303 14.4020 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 0.9999 0.9995 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 = 0.2857 0.4949-0.0000 ( 4415 PWs) bands (ev): -2.6401 -2.6375 -2.6372 -2.6361 -2.6291 -2.6253 -2.6213 -2.6169 -2.2026 -2.2009 -2.1999 -2.1964 -2.1940 -2.1842 -2.1707 -2.1554 -2.1384 -2.1303 -2.1284 -2.1266 4.0121 4.1495 5.1381 5.3722 5.8180 5.8186 5.9761 5.9831 6.0406 6.1269 6.3311 6.5199 6.7577 6.8688 6.9278 7.0684 7.3080 7.4472 7.5790 7.7714 7.8150 7.8631 8.2311 8.2635 8.4359 8.4836 8.9475 9.1085 9.5173 9.5323 10.6221 10.6258 10.9051 11.1731 11.4374 11.5564 12.4514 12.4642 13.2652 13.3458 13.8256 13.8327 14.1674 14.2580 14.3930 14.4682 14.7125 14.7655 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 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 = 0.2857 0.4949 0.1622 ( 4401 PWs) bands (ev): -2.6382 -2.6372 -2.6361 -2.6342 -2.6288 -2.6251 -2.6204 -2.6175 -2.2010 -2.1995 -2.1984 -2.1932 -2.1926 -2.1834 -2.1720 -2.1554 -2.1399 -2.1345 -2.1316 -2.1307 4.1179 4.2506 4.9398 5.1849 5.9405 5.9886 6.0239 6.0605 6.1018 6.1489 6.3445 6.5301 6.7543 6.8711 6.9664 7.1084 7.3492 7.4019 7.6021 7.6807 7.7514 7.7686 8.1208 8.3818 8.4290 8.4699 8.7742 8.8364 9.2226 9.4528 10.6410 10.7975 10.9686 11.0935 11.6959 11.8531 12.6717 12.7090 13.1929 13.2724 13.4215 13.4496 14.0494 14.1163 14.5123 14.5636 14.9384 15.0053 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 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 = 0.2857 0.4949-0.3245 ( 4396 PWs) bands (ev): -2.6383 -2.6358 -2.6339 -2.6326 -2.6282 -2.6250 -2.6193 -2.6183 -2.1993 -2.1978 -2.1973 -2.1909 -2.1889 -2.1825 -2.1734 -2.1551 -2.1417 -2.1394 -2.1353 -2.1351 4.2995 4.4052 4.6791 4.9455 6.0419 6.0696 6.1033 6.1403 6.1618 6.2741 6.4835 6.5704 6.7601 6.8907 6.9037 7.1964 7.3703 7.3746 7.5615 7.6141 7.6643 7.6940 8.0452 8.1756 8.2577 8.3706 8.5143 8.5148 9.7350 10.0003 10.0860 10.4103 11.1064 11.3386 12.0249 12.0479 12.7324 12.7488 13.0299 13.0343 13.5994 13.6274 13.8902 13.9858 14.3124 14.3404 14.6980 14.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2524 ev ! total energy = -532.08577535 Ry Harris-Foulkes estimate = -532.08577536 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.96048758 Ry hartree contribution = 167.04526300 Ry xc contribution = -163.68792470 Ry ewald contribution = -322.48254646 Ry smearing contrib. (-TS) = -0.00007962 Ry convergence has been achieved in 13 iterations Writing output data file ZrGaAu.save init_run : 7.23s CPU 29.25s WALL ( 1 calls) electrons : 139.70s CPU 145.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.81s CPU 7.06s WALL ( 1 calls) potinit : 0.59s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 117.44s CPU 119.15s WALL ( 13 calls) sum_band : 15.55s CPU 16.29s WALL ( 13 calls) v_of_rho : 0.38s CPU 1.47s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.36s CPU 0.94s WALL ( 14 calls) newd : 5.46s CPU 5.95s WALL ( 14 calls) mix_rho : 0.80s CPU 2.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.27s WALL ( 648 calls) cegterg : 113.61s CPU 115.16s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.66s WALL ( 312 calls) addusdens : 1.85s CPU 1.85s WALL ( 13 calls) Called by *egterg: h_psi : 57.14s CPU 59.06s WALL ( 1324 calls) s_psi : 6.61s CPU 6.81s WALL ( 1324 calls) g_psi : 0.10s CPU 0.11s WALL ( 988 calls) cdiaghg : 32.79s CPU 34.79s WALL ( 1300 calls) cegterg:over : 8.98s CPU 8.82s WALL ( 988 calls) cegterg:upda : 1.75s CPU 2.18s WALL ( 988 calls) cegterg:last : 0.86s CPU 1.11s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 43.73s CPU 44.73s WALL ( 1324 calls) h_psi:vnl : 13.34s CPU 14.19s WALL ( 1324 calls) add_vuspsi : 5.14s CPU 5.56s WALL ( 1324 calls) General routines calbec : 11.08s CPU 11.04s WALL ( 1636 calls) fft : 0.97s CPU 2.31s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 49.15s CPU 49.57s WALL ( 271464 calls) interpolate : 0.16s CPU 0.41s WALL ( 108 calls) Parallel routines fft_scatter : 31.04s CPU 30.63s WALL ( 271990 calls) PWSCF : 2m36.25s CPU 3m47.64s WALL This run was terminated on: 7:26:13 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=