Program PWSCF v.5.1.1 starts on 4Nov2015 at 21:31:14 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Cu.rel-pbe-dn-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 109 67 19 3451 1645 247 Max 110 68 20 3454 1658 250 Sum 5251 3217 913 165701 79309 11935 bravais-lattice index = 14 lattice parameter (alat) = 14.0688 a.u. unit-cell volume = 1294.1788 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 14.068821 celldm(2)= 1.000000 celldm(3)= 0.536649 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 0.536649 ) 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 1.863415 ) PseudoPot. # 1 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 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 0.3105691), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6211382), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9317073), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3105691), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6211382), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9317073), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3105691), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6211382), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9317073), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3105691), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6211382), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9317073), 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: 165701 G-vectors FFT dimensions: ( 90, 90, 48) Smooth grid: 79309 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 434, 116) NL pseudopotentials 0.81 Mb ( 217, 246) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3454) G-vector shells 0.01 Mb ( 1565) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.07 Mb ( 434, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 95.98433, renormalised to 96.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 52.8 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 5.6 total cpu time spent up to now is 104.8 secs total energy = -998.97512105 Ry Harris-Foulkes estimate = -999.07089580 Ry estimated scf accuracy < 0.24897901 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.3 secs total energy = -999.00465022 Ry Harris-Foulkes estimate = -999.05060220 Ry estimated scf accuracy < 0.16393743 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 144.8 secs total energy = -999.01812146 Ry Harris-Foulkes estimate = -999.02479006 Ry estimated scf accuracy < 0.01924744 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.9 total cpu time spent up to now is 170.4 secs total energy = -999.02116903 Ry Harris-Foulkes estimate = -999.02211476 Ry estimated scf accuracy < 0.00471616 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 1.9 total cpu time spent up to now is 188.2 secs total energy = -999.02094184 Ry Harris-Foulkes estimate = -999.02155075 Ry estimated scf accuracy < 0.00145810 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 3.6 total cpu time spent up to now is 219.1 secs total energy = -999.02105579 Ry Harris-Foulkes estimate = -999.02244544 Ry estimated scf accuracy < 0.00528765 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 3.0 total cpu time spent up to now is 242.7 secs total energy = -999.02140897 Ry Harris-Foulkes estimate = -999.02147809 Ry estimated scf accuracy < 0.00030966 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 260.3 secs total energy = -999.02141142 Ry Harris-Foulkes estimate = -999.02142843 Ry estimated scf accuracy < 0.00006388 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 3.9 total cpu time spent up to now is 285.8 secs total energy = -999.02142428 Ry Harris-Foulkes estimate = -999.02142477 Ry estimated scf accuracy < 0.00000133 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.1 total cpu time spent up to now is 310.7 secs total energy = -999.02142427 Ry Harris-Foulkes estimate = -999.02142479 Ry estimated scf accuracy < 0.00000165 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.6 total cpu time spent up to now is 332.3 secs total energy = -999.02142457 Ry Harris-Foulkes estimate = -999.02142463 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 2.1 total cpu time spent up to now is 352.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9931 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5393 -33.5393 -33.5283 -33.5283 -33.5282 -33.5282 -32.9311 -32.9311 -32.9305 -32.9305 -32.9265 -32.9265 -32.6473 -32.6473 -32.6451 -32.6451 -32.6427 -32.6427 -32.6400 -32.6400 -32.6399 -32.6399 -32.6365 -32.6365 -14.5297 -14.5297 -14.5279 -14.5279 -14.4766 -14.4766 -13.1371 -13.1371 -13.1317 -13.1317 -13.0709 -13.0709 -13.0458 -13.0458 -13.0274 -13.0274 -13.0046 -13.0046 2.5005 2.5005 4.8801 4.8801 5.5832 5.5832 5.7214 5.7214 5.7770 5.7770 5.8489 5.8489 5.8677 5.8677 5.9418 5.9418 5.9563 5.9563 6.0293 6.0293 6.0630 6.0630 6.1229 6.1229 6.1891 6.1891 6.1939 6.1939 6.2115 6.2115 6.2377 6.2377 6.3131 6.3131 6.5076 6.5076 6.9822 6.9822 7.0701 7.0701 7.1377 7.1377 7.2159 7.2159 9.6651 9.6651 9.9712 9.9712 9.9956 9.9956 10.0071 10.0071 10.5300 10.5300 10.5402 10.5402 11.0719 11.0719 11.1361 11.1361 11.1410 11.1410 11.4164 11.4164 11.8735 11.8735 12.2544 12.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3106 ( 9913 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5381 -33.5381 -33.5268 -33.5268 -33.5267 -33.5267 -32.9311 -32.9311 -32.9307 -32.9306 -32.9265 -32.9265 -32.6473 -32.6473 -32.6452 -32.6452 -32.6429 -32.6429 -32.6400 -32.6400 -32.6400 -32.6400 -32.6365 -32.6365 -14.5346 -14.5346 -14.5333 -14.5332 -14.4842 -14.4842 -13.1363 -13.1363 -13.1310 -13.1310 -13.0861 -13.0860 -13.0612 -13.0612 -13.0454 -13.0454 -13.0058 -13.0056 2.8036 2.8036 5.1411 5.1411 5.5854 5.6241 5.6976 5.6976 5.8314 5.8314 5.8463 5.8854 5.8854 5.8855 5.9228 5.9369 5.9721 5.9721 6.0704 6.0704 6.1042 6.1042 6.1226 6.1333 6.1776 6.1776 6.1803 6.1803 6.2292 6.2330 6.2600 6.2667 6.2667 6.2693 6.3902 6.3902 7.1167 7.1331 7.2149 7.2149 7.4594 7.4788 7.4841 7.4841 8.9254 8.9254 9.8437 9.8437 9.8876 9.8896 9.8964 9.8964 10.1013 10.1013 10.5657 10.5681 10.5681 10.5882 10.7672 10.7926 10.7926 10.7933 11.6153 11.6153 11.8935 11.8935 12.0847 12.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6211 ( 9900 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5355 -33.5355 -33.5239 -33.5239 -33.5238 -33.5238 -32.9313 -32.9313 -32.9310 -32.9310 -32.9265 -32.9265 -32.6474 -32.6474 -32.6454 -32.6454 -32.6433 -32.6433 -32.6402 -32.6402 -32.6401 -32.6401 -32.6365 -32.6365 -14.5452 -14.5452 -14.5447 -14.5446 -14.5001 -14.5001 -13.1420 -13.1420 -13.1351 -13.1351 -13.1191 -13.1190 -13.0837 -13.0837 -13.0742 -13.0742 -13.0043 -13.0042 3.6620 3.6620 5.5714 5.5970 5.5970 5.6115 5.7821 5.7821 5.8306 5.8763 5.8763 5.8803 5.9020 5.9020 5.9589 5.9948 6.0061 6.0061 6.0141 6.0141 6.1275 6.1480 6.1511 6.1762 6.1762 6.2020 6.2130 6.2130 6.2481 6.2481 6.2617 6.2640 6.3084 6.3084 6.3535 6.3535 7.3290 7.3290 7.3854 7.3883 7.4288 7.4288 8.3862 8.3862 8.3951 8.4124 8.6949 8.6949 9.2461 9.2542 9.2558 9.2558 9.5458 9.5458 10.6998 10.6998 10.7296 10.7312 10.7923 10.8109 10.8235 10.8235 11.4567 11.4698 11.4698 11.4941 11.7797 11.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0103 0.0057 0.0051 0.0051 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 0.0000-0.9317 ( 9858 PWs) bands (ev): -65.9896 -65.9896 -65.9886 -65.9886 -65.9886 -65.9886 -33.5342 -33.5342 -33.5224 -33.5224 -33.5224 -33.5224 -32.9313 -32.9313 -32.9312 -32.9312 -32.9265 -32.9265 -32.6475 -32.6475 -32.6455 -32.6455 -32.6435 -32.6435 -32.6403 -32.6403 -32.6402 -32.6402 -32.6364 -32.6364 -14.5507 -14.5507 -14.5507 -14.5507 -14.5084 -14.5084 -13.1502 -13.1502 -13.1421 -13.1421 -13.1358 -13.1358 -13.0890 -13.0890 -13.0830 -13.0830 -13.0026 -13.0026 4.8053 4.8053 5.0110 5.0110 5.5557 5.5557 5.5618 5.5618 5.8583 5.8583 5.8640 5.8640 5.9169 5.9169 5.9965 5.9965 6.0377 6.0377 6.1285 6.1285 6.1654 6.1654 6.1702 6.1702 6.2412 6.2412 6.2716 6.2716 6.3087 6.3087 6.3861 6.3861 6.4251 6.4251 6.4593 6.4593 6.9302 6.9302 7.5304 7.5304 7.5576 7.5576 7.5607 7.5607 8.8690 8.8690 8.9042 8.9042 9.1955 9.1955 9.2292 9.2292 9.3954 9.3954 10.3259 10.3259 10.3621 10.3621 11.1171 11.1171 11.1298 11.1298 11.1826 11.1826 11.2161 11.2161 11.8296 11.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2996 0.2996 0.0347 0.0347 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 0.2887-0.0000 ( 9918 PWs) bands (ev): -65.9897 -65.9897 -65.9887 -65.9887 -65.9886 -65.9886 -33.5380 -33.5380 -33.5297 -33.5297 -33.5282 -33.5282 -32.9311 -32.9310 -32.9306 -32.9306 -32.9263 -32.9263 -32.6473 -32.6473 -32.6452 -32.6452 -32.6428 -32.6428 -32.6399 -32.6399 -32.6399 -32.6399 -32.6363 -32.6363 -14.5286 -14.5281 -14.5222 -14.5216 -14.4834 -14.4833 -13.1364 -13.1308 -13.1244 -13.1165 -13.0706 -13.0685 -13.0513 -13.0507 -13.0308 -13.0288 -13.0157 -13.0133 2.7461 2.7462 4.4627 4.4648 5.2660 5.2773 5.5732 5.6486 5.7156 5.7642 5.8326 5.8545 5.8865 5.8944 5.9143 5.9158 5.9659 5.9820 6.0574 6.0773 6.0888 6.0918 6.1429 6.1489 6.1723 6.1736 6.1973 6.1997 6.2124 6.2125 6.2531 6.2542 6.3172 6.3271 6.3627 6.3706 6.4749 6.5379 7.0834 7.1047 8.0202 8.0365 8.3088 8.3261 9.2782 9.3016 9.7206 9.7254 9.8467 9.8728 10.0823 10.0829 10.2854 10.2918 10.3585 10.3640 10.5583 10.5596 11.2299 11.2317 11.3454 11.3455 11.8072 11.8087 12.1292 12.1363 12.3732 12.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3106 ( 9890 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5366 -33.5366 -33.5282 -33.5282 -33.5267 -33.5267 -32.9311 -32.9311 -32.9308 -32.9307 -32.9264 -32.9264 -32.6473 -32.6473 -32.6453 -32.6453 -32.6429 -32.6429 -32.6401 -32.6400 -32.6399 -32.6399 -32.6364 -32.6363 -14.5338 -14.5333 -14.5277 -14.5270 -14.4906 -14.4905 -13.1365 -13.1301 -13.1242 -13.1148 -13.0833 -13.0813 -13.0684 -13.0682 -13.0478 -13.0446 -13.0186 -13.0164 3.0380 3.0381 4.6945 4.6963 5.3903 5.3964 5.6289 5.6755 5.7639 5.8018 5.8708 5.8817 5.9004 5.9078 5.9191 5.9460 5.9862 6.0015 6.0782 6.0999 6.1135 6.1160 6.1318 6.1455 6.1589 6.1738 6.1986 6.2046 6.2260 6.2364 6.2442 6.2685 6.2864 6.3079 6.3611 6.3841 6.6525 6.7227 7.1515 7.1817 8.2098 8.2302 8.4310 8.4503 9.0366 9.0417 9.1840 9.1925 9.5940 9.6007 9.8075 9.8089 9.9532 9.9620 10.3492 10.3537 10.5283 10.5549 10.8871 10.9027 11.1227 11.1362 11.3085 11.3141 11.9602 11.9617 12.4307 12.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4990 0.3487 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 0.0000 0.0000 k = 0.0000 0.2887 0.6211 ( 9902 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5340 -33.5340 -33.5253 -33.5253 -33.5239 -33.5239 -32.9312 -32.9312 -32.9310 -32.9310 -32.9266 -32.9266 -32.6474 -32.6474 -32.6455 -32.6454 -32.6433 -32.6432 -32.6403 -32.6403 -32.6401 -32.6401 -32.6364 -32.6364 -14.5449 -14.5443 -14.5393 -14.5387 -14.5057 -14.5056 -13.1434 -13.1389 -13.1291 -13.1233 -13.1124 -13.1117 -13.0947 -13.0910 -13.0736 -13.0672 -13.0181 -13.0165 3.8614 3.8615 5.2162 5.2282 5.5032 5.5236 5.7361 5.7550 5.8593 5.8631 5.8749 5.8900 5.9080 5.9425 5.9696 5.9966 6.0279 6.0374 6.0505 6.0931 6.1211 6.1378 6.1601 6.1694 6.1933 6.2149 6.2344 6.2449 6.2468 6.2700 6.2859 6.2903 6.3134 6.3262 6.3337 6.3475 7.0779 7.1076 7.2749 7.2916 7.7761 7.7893 8.2190 8.2202 8.7700 8.7898 8.8919 8.9033 9.1380 9.1488 9.1843 9.2056 9.3536 9.3558 10.3220 10.3275 10.5883 10.6067 11.0482 11.0581 11.1217 11.1449 11.2096 11.2251 11.3899 11.4242 11.8597 11.8657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9670 0.9301 0.4945 0.1694 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 0.2887-0.9317 ( 9884 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5327 -33.5327 -33.5239 -33.5239 -33.5225 -33.5225 -32.9313 -32.9313 -32.9312 -32.9312 -32.9266 -32.9266 -32.6474 -32.6474 -32.6455 -32.6455 -32.6434 -32.6434 -32.6404 -32.6404 -32.6402 -32.6401 -32.6364 -32.6364 -14.5507 -14.5502 -14.5453 -14.5448 -14.5137 -14.5136 -13.1515 -13.1487 -13.1388 -13.1368 -13.1283 -13.1276 -13.0993 -13.0923 -13.0807 -13.0726 -13.0165 -13.0151 4.9037 4.9041 5.2029 5.2032 5.4604 5.4633 5.5171 5.5222 5.8348 5.8378 5.8865 5.9011 5.9144 5.9160 6.0007 6.0044 6.0180 6.0283 6.1191 6.1239 6.1371 6.1384 6.1971 6.1987 6.2238 6.2309 6.2539 6.2660 6.2832 6.3018 6.3803 6.3843 6.4282 6.4345 6.4595 6.4682 6.6250 6.6525 7.3412 7.3418 7.7432 7.7461 8.1886 8.1933 8.4585 8.4608 8.6455 8.6460 9.0283 9.0327 9.0677 9.0770 9.2945 9.3037 10.5286 10.5525 10.8585 10.8773 10.9080 10.9346 10.9387 10.9594 11.0581 11.1079 11.3326 11.3992 11.9190 11.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9908 PWs) bands (ev): -65.9897 -65.9897 -65.9887 -65.9887 -65.9886 -65.9886 -33.5358 -33.5358 -33.5319 -33.5319 -33.5281 -33.5281 -32.9310 -32.9310 -32.9308 -32.9308 -32.9262 -32.9262 -32.6472 -32.6472 -32.6453 -32.6453 -32.6428 -32.6428 -32.6399 -32.6399 -32.6398 -32.6398 -32.6362 -32.6362 -14.5278 -14.5278 -14.5107 -14.5107 -14.4945 -14.4945 -13.1317 -13.1317 -13.0985 -13.0985 -13.0791 -13.0791 -13.0495 -13.0495 -13.0405 -13.0405 -13.0212 -13.0212 3.2452 3.2452 3.7602 3.7602 5.0153 5.0153 5.5602 5.5602 5.7759 5.7759 5.8699 5.8699 5.9111 5.9111 5.9270 5.9270 5.9490 5.9490 6.0936 6.0936 6.1139 6.1139 6.1585 6.1585 6.1697 6.1697 6.1913 6.1913 6.1946 6.1946 6.2548 6.2548 6.2689 6.2689 6.3340 6.3340 6.3910 6.3910 7.6120 7.6120 8.2614 8.2614 9.0801 9.0801 9.1309 9.1309 9.6792 9.6792 9.7339 9.7339 9.8866 9.8866 10.1279 10.1279 10.2286 10.2286 10.4096 10.4096 10.7332 10.7332 11.6255 11.6255 12.0971 12.0971 12.6369 12.6369 12.6929 12.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9803 0.9803 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3106 ( 9924 PWs) bands (ev): -65.9897 -65.9897 -65.9887 -65.9887 -65.9886 -65.9886 -33.5344 -33.5344 -33.5306 -33.5305 -33.5267 -33.5267 -32.9311 -32.9311 -32.9309 -32.9308 -32.9264 -32.9263 -32.6473 -32.6473 -32.6455 -32.6454 -32.6430 -32.6429 -32.6401 -32.6400 -32.6399 -32.6399 -32.6363 -32.6362 -14.5331 -14.5331 -14.5168 -14.5164 -14.5013 -14.5009 -13.1315 -13.1305 -13.1006 -13.0986 -13.0871 -13.0869 -13.0675 -13.0659 -13.0548 -13.0544 -13.0303 -13.0294 3.5029 3.5034 4.0299 4.0302 5.1720 5.1830 5.6085 5.6228 5.8216 5.8647 5.8701 5.8890 5.9167 5.9263 5.9399 5.9612 5.9874 5.9913 6.0885 6.1059 6.1239 6.1324 6.1531 6.1615 6.1617 6.1801 6.1939 6.2145 6.2352 6.2381 6.2617 6.2694 6.2897 6.3140 6.3322 6.3432 6.4557 6.5088 7.6953 7.6993 8.2188 8.2416 8.9643 8.9739 9.1913 9.1933 9.2579 9.2596 9.4141 9.4257 9.6499 9.6567 9.6748 9.6814 9.9549 9.9569 10.6429 10.6614 10.7740 10.7970 11.3265 11.3482 11.6811 11.6841 11.8187 11.8346 12.3385 12.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3686 0.3349 0.0044 0.0039 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 0.0000 0.0000 k = 0.0000-0.5774 0.6211 ( 9900 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5315 -33.5315 -33.5277 -33.5277 -33.5239 -33.5239 -32.9312 -32.9311 -32.9311 -32.9310 -32.9266 -32.9266 -32.6474 -32.6473 -32.6456 -32.6455 -32.6433 -32.6432 -32.6404 -32.6403 -32.6401 -32.6401 -32.6364 -32.6364 -14.5443 -14.5442 -14.5294 -14.5290 -14.5152 -14.5149 -13.1382 -13.1370 -13.1183 -13.1163 -13.1132 -13.1125 -13.0915 -13.0889 -13.0682 -13.0681 -13.0355 -13.0349 4.2345 4.2349 4.7135 4.7166 5.4192 5.4284 5.7121 5.7272 5.8725 5.8816 5.9064 5.9113 5.9238 5.9692 5.9745 6.0015 6.0427 6.0550 6.0769 6.0958 6.1379 6.1502 6.1608 6.1657 6.2069 6.2158 6.2481 6.2584 6.2625 6.2861 6.2921 6.3124 6.3130 6.3226 6.3234 6.3574 6.9758 7.0295 7.3948 7.4264 7.6285 7.6292 8.4511 8.4606 8.5664 8.5698 9.0364 9.0552 9.1674 9.1756 9.2603 9.2622 9.4563 9.4572 10.0588 10.0686 10.6045 10.6372 10.7515 10.7807 11.0950 11.1197 11.4039 11.4598 11.5859 11.5997 11.7262 11.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7717 0.6500 0.0037 0.0032 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 = 0.0000-0.5774-0.9317 ( 9932 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5301 -33.5301 -33.5264 -33.5264 -33.5226 -33.5226 -32.9313 -32.9313 -32.9311 -32.9311 -32.9268 -32.9268 -32.6474 -32.6474 -32.6456 -32.6456 -32.6434 -32.6434 -32.6405 -32.6405 -32.6402 -32.6402 -32.6365 -32.6365 -14.5502 -14.5502 -14.5359 -14.5359 -14.5224 -14.5224 -13.1468 -13.1468 -13.1325 -13.1325 -13.1289 -13.1289 -13.0941 -13.0941 -13.0686 -13.0686 -13.0347 -13.0347 5.1246 5.1246 5.2236 5.2236 5.4457 5.4457 5.4934 5.4934 5.8193 5.8193 5.8888 5.8888 5.9523 5.9523 6.0053 6.0053 6.0415 6.0415 6.0634 6.0634 6.1119 6.1119 6.2094 6.2094 6.2179 6.2179 6.2907 6.2907 6.2975 6.2975 6.4064 6.4064 6.4278 6.4278 6.4461 6.4461 6.5285 6.5285 6.9749 6.9749 7.9596 7.9596 8.1699 8.1699 8.6364 8.6364 8.7629 8.7629 8.8337 8.8337 8.8931 8.8931 9.3095 9.3095 10.4317 10.4317 10.4695 10.4695 10.7341 10.7341 10.8751 10.8751 11.5617 11.5617 11.6555 11.6555 12.0390 12.0390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9887 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5358 -33.5358 -33.5320 -33.5320 -33.5280 -33.5280 -32.9310 -32.9310 -32.9308 -32.9308 -32.9262 -32.9262 -32.6472 -32.6472 -32.6453 -32.6453 -32.6428 -32.6428 -32.6399 -32.6399 -32.6398 -32.6398 -32.6362 -32.6362 -14.5274 -14.5274 -14.5113 -14.5113 -14.4942 -14.4942 -13.1298 -13.1298 -13.1029 -13.1029 -13.0777 -13.0777 -13.0500 -13.0500 -13.0357 -13.0357 -13.0243 -13.0243 3.1728 3.1728 4.0794 4.0794 4.4861 4.4861 5.7453 5.7453 5.7906 5.7906 5.8567 5.8567 5.9083 5.9083 5.9305 5.9305 5.9546 5.9546 6.1068 6.1068 6.1360 6.1360 6.1544 6.1544 6.1771 6.1771 6.1973 6.1973 6.2139 6.2139 6.2538 6.2538 6.3001 6.3001 6.3177 6.3177 6.8661 6.8661 7.1203 7.1203 8.0462 8.0462 9.1316 9.1316 9.2142 9.2142 9.7494 9.7494 9.7971 9.7971 9.9784 9.9784 10.0938 10.0938 10.2653 10.2653 10.3585 10.3585 10.7331 10.7331 11.6920 11.6920 12.0554 12.0554 12.6081 12.6081 12.6250 12.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 0.0978 0.0978 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3106 ( 9906 PWs) bands (ev): -65.9897 -65.9897 -65.9887 -65.9887 -65.9886 -65.9886 -33.5344 -33.5344 -33.5306 -33.5306 -33.5267 -33.5267 -32.9311 -32.9311 -32.9309 -32.9308 -32.9263 -32.9263 -32.6473 -32.6472 -32.6454 -32.6454 -32.6430 -32.6429 -32.6401 -32.6400 -32.6399 -32.6399 -32.6363 -32.6362 -14.5328 -14.5327 -14.5173 -14.5171 -14.5009 -14.5008 -13.1293 -13.1281 -13.1053 -13.1051 -13.0859 -13.0850 -13.0676 -13.0670 -13.0496 -13.0495 -13.0327 -13.0324 3.4398 3.4401 4.3246 4.3256 4.6948 4.6960 5.7926 5.8030 5.8185 5.8430 5.8743 5.8786 5.9190 5.9264 5.9380 5.9449 5.9698 5.9737 6.1068 6.1085 6.1293 6.1333 6.1481 6.1540 6.1667 6.1934 6.2087 6.2182 6.2286 6.2389 6.2568 6.2687 6.2961 6.3205 6.3326 6.3415 7.0291 7.0367 7.1610 7.1638 8.1505 8.1556 8.9188 8.9235 9.1832 9.1886 9.3616 9.3646 9.4874 9.4877 9.5608 9.5621 9.7839 9.7852 10.2433 10.2478 10.3961 10.4020 10.6760 10.6853 11.4203 11.4265 11.6535 11.6542 11.8528 11.8540 12.3962 12.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5139 0.4161 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6211 ( 9913 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5316 -33.5316 -33.5277 -33.5277 -33.5240 -33.5240 -32.9312 -32.9312 -32.9311 -32.9310 -32.9266 -32.9266 -32.6474 -32.6473 -32.6455 -32.6455 -32.6433 -32.6432 -32.6404 -32.6404 -32.6401 -32.6401 -32.6364 -32.6363 -14.5440 -14.5440 -14.5298 -14.5296 -14.5150 -14.5148 -13.1350 -13.1336 -13.1233 -13.1228 -13.1116 -13.1115 -13.0924 -13.0902 -13.0645 -13.0643 -13.0368 -13.0366 4.1912 4.1916 4.9332 4.9339 5.1471 5.1478 5.7902 5.7902 5.8672 5.8797 5.8868 5.9080 5.9380 5.9392 5.9660 5.9968 6.0247 6.0249 6.0962 6.1235 6.1410 6.1513 6.1699 6.1927 6.2072 6.2158 6.2368 6.2516 6.2720 6.2746 6.3011 6.3028 6.3282 6.3338 6.3545 6.3586 7.0966 7.1031 7.3772 7.3827 7.6366 7.6440 8.3582 8.3585 8.7193 8.7297 8.8756 8.8760 9.1529 9.1611 9.1867 9.1879 9.4564 9.4573 10.3562 10.3597 10.4511 10.4593 10.7963 10.8135 11.0885 11.0998 11.4853 11.4969 11.5741 11.5931 11.6820 11.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9078 0.8435 0.4496 0.4295 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 0.4330-0.9317 ( 9926 PWs) bands (ev): -65.9897 -65.9897 -65.9886 -65.9886 -65.9886 -65.9886 -33.5302 -33.5302 -33.5263 -33.5263 -33.5226 -33.5226 -32.9313 -32.9313 -32.9311 -32.9311 -32.9267 -32.9267 -32.6474 -32.6474 -32.6456 -32.6456 -32.6434 -32.6434 -32.6405 -32.6405 -32.6402 -32.6402 -32.6364 -32.6364 -14.5499 -14.5499 -14.5363 -14.5363 -14.5222 -14.5222 -13.1436 -13.1436 -13.1371 -13.1371 -13.1280 -13.1280 -13.0954 -13.0954 -13.0658 -13.0658 -13.0359 -13.0359 5.0810 5.0810 5.3587 5.3587 5.3863 5.3863 5.4472 5.4472 5.8341 5.8341 5.8817 5.8817 5.9397 5.9397 5.9824 5.9824 6.0553 6.0553 6.0833 6.0833 6.1111 6.1111 6.2017 6.2017 6.2272 6.2272 6.2807 6.2807 6.2962 6.2962 6.3877 6.3877 6.4115 6.4115 6.4585 6.4585 6.5239 6.5239 7.1752 7.1752 7.7847 7.7847 8.0809 8.0809 8.5836 8.5836 8.7158 8.7158 8.8903 8.8903 8.9319 8.9319 9.4970 9.4970 10.4566 10.4566 10.4886 10.4886 10.6552 10.6552 10.8365 10.8365 11.5039 11.5039 11.6567 11.6567 12.0542 12.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 9.1840 ev ! total energy = -999.02142460 Ry Harris-Foulkes estimate = -999.02142461 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -505.59504003 Ry hartree contribution = 304.98904563 Ry xc contribution = -240.02145714 Ry ewald contribution = -558.39293601 Ry smearing contrib. (-TS) = -0.00103706 Ry convergence has been achieved in 12 iterations Writing output data file YMgCu.save init_run : 15.78s CPU 26.91s WALL ( 1 calls) electrons : 293.59s CPU 299.75s WALL ( 1 calls) Called by init_run: wfcinit : 9.28s CPU 10.31s WALL ( 1 calls) potinit : 0.71s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 249.04s CPU 253.15s WALL ( 13 calls) sum_band : 34.89s CPU 35.33s WALL ( 13 calls) v_of_rho : 0.56s CPU 1.18s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.51s CPU 0.77s WALL ( 13 calls) newd : 9.85s CPU 9.93s WALL ( 13 calls) mix_rho : 0.34s CPU 1.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.47s WALL ( 432 calls) cegterg : 240.16s CPU 244.11s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.13s WALL ( 208 calls) addusdens : 3.81s CPU 3.81s WALL ( 13 calls) Called by *egterg: h_psi : 115.49s CPU 117.11s WALL ( 844 calls) s_psi : 15.08s CPU 15.17s WALL ( 844 calls) g_psi : 0.23s CPU 0.23s WALL ( 620 calls) cdiaghg : 69.75s CPU 69.85s WALL ( 812 calls) cegterg:over : 19.78s CPU 19.73s WALL ( 620 calls) cegterg:upda : 6.34s CPU 6.39s WALL ( 620 calls) cegterg:last : 3.58s CPU 3.60s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 85.01s CPU 85.67s WALL ( 844 calls) h_psi:vnl : 30.10s CPU 31.01s WALL ( 844 calls) add_vuspsi : 11.95s CPU 12.43s WALL ( 844 calls) General routines calbec : 25.30s CPU 25.57s WALL ( 1052 calls) fft : 1.35s CPU 2.24s WALL ( 397 calls) ffts : 0.08s CPU 0.07s WALL ( 104 calls) fftw : 98.87s CPU 99.43s WALL ( 293248 calls) interpolate : 0.21s CPU 0.26s WALL ( 104 calls) Parallel routines fft_scatter : 65.54s CPU 66.03s WALL ( 293749 calls) PWSCF : 5m21.50s CPU 6m 5.86s WALL This run was terminated on: 21:37:19 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=