Program PWSCF v.5.1.1 starts on 3Nov2015 at 22:32: 5 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 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 116 71 19 3792 1797 269 Max 117 72 20 3795 1820 272 Sum 5587 3427 955 182107 86817 13023 bravais-lattice index = 14 lattice parameter (alat) = 14.4772 a.u. unit-cell volume = 1419.3469 (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)= 14.477191 celldm(2)= 1.000000 celldm(3)= 0.540138 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 0.540138 ) 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 1.851377 ) PseudoPot. # 1 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 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. # 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 Ag 11.00 107.86820 Ag( 1.00) Mg 10.00 24.30500 Mg( 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 0.3085629), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6171258), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9256887), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3085629), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6171258), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9256887), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3085629), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6171258), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9256887), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3085629), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6171258), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9256887), 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: 182107 G-vectors FFT dimensions: ( 96, 96, 50) Smooth grid: 86817 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 464, 116) NL pseudopotentials 0.87 Mb ( 232, 246) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3794) G-vector shells 0.01 Mb ( 1715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.29 Mb ( 464, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 95.98383, renormalised to 96.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 51.7 secs per-process dynamical memory: 79.5 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 = 8.93E-05, avg # of iterations = 6.1 total cpu time spent up to now is 111.1 secs total energy = -883.76316189 Ry Harris-Foulkes estimate = -883.79418926 Ry estimated scf accuracy < 0.11048187 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 129.9 secs total energy = -883.76163035 Ry Harris-Foulkes estimate = -883.77095272 Ry estimated scf accuracy < 0.03296098 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 2.8 total cpu time spent up to now is 150.2 secs total energy = -883.76241172 Ry Harris-Foulkes estimate = -883.76548894 Ry estimated scf accuracy < 0.01200957 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 2.6 total cpu time spent up to now is 174.8 secs total energy = -883.76374542 Ry Harris-Foulkes estimate = -883.76397209 Ry estimated scf accuracy < 0.00180403 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 4.1 total cpu time spent up to now is 201.0 secs total energy = -883.76385840 Ry Harris-Foulkes estimate = -883.76391281 Ry estimated scf accuracy < 0.00042470 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 2.9 total cpu time spent up to now is 223.2 secs total energy = -883.76390881 Ry Harris-Foulkes estimate = -883.76391255 Ry estimated scf accuracy < 0.00002987 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.4 total cpu time spent up to now is 250.3 secs total energy = -883.76391376 Ry Harris-Foulkes estimate = -883.76391576 Ry estimated scf accuracy < 0.00000531 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 3.1 total cpu time spent up to now is 277.1 secs total energy = -883.76391503 Ry Harris-Foulkes estimate = -883.76391497 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 2.4 total cpu time spent up to now is 302.1 secs total energy = -883.76391513 Ry Harris-Foulkes estimate = -883.76391510 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 3.4 total cpu time spent up to now is 326.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10825 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5232 -33.5232 -33.5163 -33.5163 -33.5163 -33.5163 -32.8422 -32.8422 -32.8419 -32.8419 -32.8399 -32.8399 -32.5575 -32.5575 -32.5549 -32.5549 -32.5539 -32.5539 -32.5531 -32.5531 -32.5516 -32.5516 -32.5513 -32.5513 -14.4997 -14.4997 -14.4972 -14.4972 -14.4625 -14.4625 -13.0919 -13.0919 -13.0848 -13.0848 -13.0432 -13.0432 -13.0273 -13.0273 -13.0136 -13.0136 -13.0003 -13.0003 2.9644 2.9644 3.9591 3.9591 3.9701 3.9701 3.9972 3.9972 4.1004 4.1004 4.1465 4.1465 4.1646 4.1646 4.4215 4.4215 4.4842 4.4842 4.5234 4.5234 4.5473 4.5473 4.6076 4.6076 4.6474 4.6474 4.6768 4.6768 4.6907 4.6907 4.7706 4.7706 5.7664 5.7664 6.7300 6.7300 7.0867 7.0867 7.1293 7.1293 7.3497 7.3497 7.3621 7.3621 10.0476 10.0476 10.2188 10.2188 10.2240 10.2240 10.2887 10.2887 10.9095 10.9095 10.9234 10.9234 11.2323 11.2323 11.3542 11.3542 11.3626 11.3626 11.8886 11.8886 11.9523 11.9523 12.2142 12.2142 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 0.3086 ( 10855 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5224 -33.5224 -33.5155 -33.5155 -33.5154 -33.5154 -32.8423 -32.8423 -32.8420 -32.8420 -32.8399 -32.8399 -32.5575 -32.5575 -32.5550 -32.5550 -32.5540 -32.5540 -32.5532 -32.5532 -32.5517 -32.5517 -32.5513 -32.5513 -14.5029 -14.5029 -14.5015 -14.5011 -14.4676 -14.4676 -13.0910 -13.0910 -13.0845 -13.0845 -13.0538 -13.0531 -13.0375 -13.0375 -13.0266 -13.0266 -13.0013 -13.0011 3.2494 3.2494 3.9588 3.9797 3.9797 3.9992 4.0627 4.0627 4.0888 4.0997 4.1359 4.1360 4.1656 4.1656 4.4112 4.4112 4.5163 4.5163 4.5227 4.5377 4.5614 4.5614 4.6316 4.6316 4.6599 4.6754 4.6754 4.6756 4.6992 4.7265 4.7350 4.7350 5.9182 5.9182 6.6550 6.6550 7.2345 7.2464 7.2781 7.2781 7.6892 7.6892 7.7218 7.7381 9.2627 9.2627 10.1245 10.1245 10.1647 10.1647 10.2013 10.2029 10.4481 10.4481 10.8425 10.8425 10.8485 10.8568 11.0563 11.0563 11.0652 11.0823 11.7387 11.7387 12.1920 12.1920 12.2249 12.2321 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 0.6171 ( 10825 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5208 -33.5208 -33.5138 -33.5138 -33.5138 -33.5138 -32.8423 -32.8423 -32.8422 -32.8422 -32.8399 -32.8399 -32.5576 -32.5576 -32.5551 -32.5551 -32.5542 -32.5542 -32.5533 -32.5533 -32.5518 -32.5518 -32.5512 -32.5512 -14.5099 -14.5095 -14.5095 -14.5095 -14.4781 -14.4781 -13.0937 -13.0937 -13.0869 -13.0869 -13.0762 -13.0755 -13.0528 -13.0528 -13.0490 -13.0490 -13.0005 -13.0004 3.9366 3.9366 3.9385 3.9401 3.9401 3.9970 4.0390 4.0692 4.1302 4.1302 4.1489 4.1724 4.2455 4.2455 4.4862 4.4862 4.4897 4.4901 4.5821 4.5879 4.5879 4.6246 4.6465 4.6465 4.6832 4.6990 4.7528 4.7528 4.7614 4.7614 4.8226 4.8226 6.4039 6.4039 6.5547 6.5547 7.5495 7.5495 7.5803 7.5833 7.5833 7.5847 8.6185 8.6185 8.6750 8.6950 9.0919 9.0919 9.5515 9.5515 9.5685 9.5904 9.7653 9.7653 10.9488 10.9488 10.9633 10.9937 11.0503 11.0503 11.0745 11.0898 11.7028 11.7028 11.7029 11.7204 11.9621 11.9621 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 0.0653 0.0653 0.0196 0.0040 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 0.0000-0.9257 ( 10868 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5200 -33.5200 -33.5130 -33.5130 -33.5130 -33.5130 -32.8424 -32.8424 -32.8424 -32.8424 -32.8399 -32.8399 -32.5577 -32.5577 -32.5552 -32.5552 -32.5544 -32.5544 -32.5533 -32.5533 -32.5519 -32.5519 -32.5512 -32.5512 -14.5140 -14.5140 -14.5130 -14.5130 -14.4836 -14.4836 -13.0986 -13.0986 -13.0914 -13.0914 -13.0873 -13.0873 -13.0568 -13.0568 -13.0564 -13.0564 -12.9995 -12.9995 3.8980 3.8980 3.9364 3.9364 4.0498 4.0498 4.0744 4.0744 4.1571 4.1571 4.1773 4.1773 4.4707 4.4707 4.5233 4.5233 4.5550 4.5550 4.5667 4.5667 4.6213 4.6213 4.6459 4.6459 4.6993 4.6993 4.7794 4.7794 4.8776 4.8776 5.6835 5.6835 5.6973 5.6973 6.5365 6.5365 7.3753 7.3753 7.7716 7.7716 7.8212 7.8212 7.9963 7.9963 9.1467 9.1467 9.1483 9.1483 9.4115 9.4115 9.4880 9.4880 9.5554 9.5554 10.6765 10.6765 10.7513 10.7513 11.3445 11.3445 11.3846 11.3846 11.3880 11.3880 11.4416 11.4416 12.0770 12.0770 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 0.9995 0.9995 0.8810 0.8810 0.0495 0.0495 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 ( 10881 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5224 -33.5224 -33.5172 -33.5172 -33.5163 -33.5163 -32.8422 -32.8422 -32.8420 -32.8420 -32.8398 -32.8398 -32.5575 -32.5575 -32.5550 -32.5550 -32.5539 -32.5539 -32.5531 -32.5531 -32.5517 -32.5517 -32.5512 -32.5512 -14.4984 -14.4984 -14.4937 -14.4937 -14.4672 -14.4672 -13.0904 -13.0873 -13.0803 -13.0756 -13.0428 -13.0414 -13.0312 -13.0305 -13.0161 -13.0146 -13.0077 -13.0058 3.1879 3.1879 3.9418 3.9516 3.9938 3.9990 4.0269 4.0322 4.0695 4.0884 4.1238 4.1257 4.1540 4.1597 4.4094 4.4413 4.4987 4.5038 4.5269 4.5333 4.5764 4.5767 4.6122 4.6148 4.6180 4.6318 4.6557 4.6670 4.6946 4.6953 4.7535 4.7645 5.3270 5.3390 5.9976 6.0215 6.3851 6.4252 7.3862 7.3874 8.2956 8.3320 8.6336 8.6600 9.6100 9.6370 10.0555 10.0744 10.1585 10.1781 10.3473 10.3480 10.6468 10.6539 10.7076 10.7119 10.7603 10.7619 11.3250 11.3252 11.5438 11.5438 11.9793 11.9803 12.3232 12.3466 12.3940 12.4196 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 0.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3086 ( 10871 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5215 -33.5215 -33.5164 -33.5164 -33.5155 -33.5155 -32.8423 -32.8423 -32.8421 -32.8420 -32.8399 -32.8399 -32.5575 -32.5575 -32.5551 -32.5551 -32.5541 -32.5540 -32.5532 -32.5532 -32.5517 -32.5517 -32.5512 -32.5512 -14.5021 -14.5019 -14.4977 -14.4975 -14.4721 -14.4720 -13.0904 -13.0867 -13.0802 -13.0746 -13.0515 -13.0499 -13.0424 -13.0421 -13.0282 -13.0260 -13.0100 -13.0083 3.4519 3.4549 3.9621 3.9689 4.0010 4.0191 4.0653 4.0731 4.0922 4.1033 4.1205 4.1327 4.1554 4.1705 4.4089 4.4375 4.5140 4.5213 4.5380 4.5504 4.5751 4.5872 4.6234 4.6290 4.6330 4.6469 4.6808 4.6833 4.6970 4.7184 4.7277 4.7430 5.5056 5.5220 6.1262 6.1481 6.6655 6.7062 7.4677 7.4812 8.4911 8.5324 8.7535 8.7830 9.3780 9.3827 9.5174 9.5302 9.8965 9.9083 10.1245 10.1428 10.2598 10.2944 10.5817 10.5884 10.8316 10.8605 11.1282 11.1389 11.3560 11.3814 11.5552 11.5583 12.1108 12.1197 12.6099 12.6362 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 0.9999 0.4601 0.2499 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 0.6171 ( 10856 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5199 -33.5199 -33.5147 -33.5147 -33.5138 -33.5138 -32.8423 -32.8423 -32.8422 -32.8422 -32.8400 -32.8399 -32.5576 -32.5576 -32.5551 -32.5551 -32.5543 -32.5542 -32.5534 -32.5534 -32.5518 -32.5518 -32.5513 -32.5513 -14.5096 -14.5094 -14.5056 -14.5054 -14.4822 -14.4821 -13.0944 -13.0914 -13.0831 -13.0791 -13.0717 -13.0707 -13.0610 -13.0582 -13.0477 -13.0428 -13.0099 -13.0088 3.9167 3.9274 3.9571 3.9909 3.9952 4.0434 4.0605 4.1080 4.1289 4.1349 4.1369 4.1587 4.2861 4.3409 4.4644 4.4913 4.5067 4.5349 4.5886 4.6007 4.6123 4.6192 4.6281 4.6575 4.6681 4.6863 4.7218 4.7419 4.7964 4.8040 4.8442 4.8476 6.0444 6.0536 6.3502 6.3601 7.2842 7.3054 7.4915 7.4977 8.0587 8.0822 8.5638 8.5824 9.0906 9.1222 9.1948 9.2224 9.4183 9.4293 9.5272 9.5508 9.6184 9.6238 10.6034 10.6139 10.8271 10.8515 11.3087 11.3278 11.3674 11.4200 11.4800 11.4925 11.6193 11.6550 12.0994 12.1040 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 0.9992 0.9982 0.2932 0.0682 0.0005 0.0003 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 0.2887-0.9257 ( 10844 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5191 -33.5191 -33.5138 -33.5138 -33.5130 -33.5130 -32.8423 -32.8423 -32.8423 -32.8423 -32.8400 -32.8400 -32.5576 -32.5576 -32.5552 -32.5552 -32.5543 -32.5543 -32.5534 -32.5534 -32.5518 -32.5518 -32.5513 -32.5513 -14.5134 -14.5134 -14.5096 -14.5095 -14.4874 -14.4874 -13.0995 -13.0975 -13.0893 -13.0881 -13.0823 -13.0818 -13.0654 -13.0599 -13.0534 -13.0472 -13.0090 -13.0080 3.8988 3.9015 3.9567 3.9581 4.0462 4.0500 4.0973 4.1063 4.1406 4.1481 4.1708 4.1723 4.4417 4.4450 4.4995 4.5290 4.5634 4.5927 4.6134 4.6227 4.6256 4.6426 4.6477 4.6579 4.7003 4.7062 4.7443 4.7649 4.8553 4.8568 5.7469 5.7478 5.9336 5.9340 6.4057 6.4078 6.8016 6.8074 7.7144 7.7162 8.0135 8.0343 8.4956 8.5304 8.7388 8.7628 8.9230 8.9446 9.2828 9.2867 9.3477 9.3499 9.5748 9.5872 10.8254 10.8564 11.1299 11.1777 11.2049 11.2093 11.2430 11.2546 11.2836 11.3437 11.5343 11.6053 12.1937 12.1998 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 0.0124 0.0050 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 ( 10892 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5210 -33.5210 -33.5186 -33.5186 -33.5163 -33.5163 -32.8422 -32.8422 -32.8421 -32.8421 -32.8398 -32.8398 -32.5575 -32.5575 -32.5551 -32.5551 -32.5540 -32.5540 -32.5531 -32.5531 -32.5517 -32.5517 -32.5512 -32.5512 -14.4980 -14.4980 -14.4862 -14.4862 -14.4749 -14.4749 -13.0872 -13.0872 -13.0637 -13.0637 -13.0491 -13.0491 -13.0290 -13.0290 -13.0233 -13.0233 -13.0104 -13.0104 3.5552 3.5552 3.9673 3.9673 4.0122 4.0122 4.0647 4.0647 4.0978 4.0978 4.1230 4.1230 4.1703 4.1703 4.2175 4.2175 4.5211 4.5211 4.5455 4.5455 4.5790 4.5790 4.6089 4.6089 4.6399 4.6399 4.6433 4.6433 4.6946 4.6946 4.7384 4.7384 4.7869 4.7869 5.8202 5.8202 6.1185 6.1185 8.0158 8.0158 8.6092 8.6092 9.3899 9.3899 9.4800 9.4800 10.0435 10.0435 10.0797 10.0797 10.2475 10.2475 10.4389 10.4389 10.4803 10.4803 10.5894 10.5894 10.8988 10.8988 11.7772 11.7772 12.2230 12.2230 12.6365 12.6365 12.6890 12.6890 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 0.9999 0.9999 0.9301 0.9301 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 0.3086 ( 10884 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5201 -33.5201 -33.5178 -33.5178 -33.5155 -33.5155 -32.8423 -32.8422 -32.8422 -32.8421 -32.8399 -32.8398 -32.5575 -32.5575 -32.5551 -32.5551 -32.5541 -32.5540 -32.5532 -32.5532 -32.5517 -32.5517 -32.5512 -32.5512 -14.5018 -14.5015 -14.4904 -14.4902 -14.4796 -14.4792 -13.0875 -13.0861 -13.0651 -13.0635 -13.0545 -13.0543 -13.0411 -13.0393 -13.0333 -13.0329 -13.0173 -13.0167 3.7487 3.7597 3.9853 3.9957 4.0270 4.0289 4.0566 4.0684 4.0972 4.1088 4.1176 4.1185 4.2027 4.2271 4.3354 4.4387 4.4892 4.5173 4.5439 4.5726 4.5873 4.6010 4.6111 4.6165 4.6313 4.6442 4.6453 4.7033 4.7116 4.7570 4.7710 4.7759 4.8341 4.8815 5.9771 5.9996 6.3793 6.4097 8.1138 8.1164 8.5926 8.6129 9.2732 9.3132 9.4907 9.4950 9.5736 9.6009 9.7300 9.7444 9.9825 9.9832 10.0276 10.0399 10.2181 10.2325 10.9462 10.9470 10.9999 11.0482 11.5407 11.5652 11.8801 11.8924 12.0166 12.0238 12.6645 12.6788 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 0.8582 0.8159 0.0135 0.0018 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 0.6171 ( 10866 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5184 -33.5184 -33.5161 -33.5161 -33.5139 -33.5139 -32.8423 -32.8423 -32.8423 -32.8422 -32.8400 -32.8400 -32.5576 -32.5575 -32.5552 -32.5552 -32.5543 -32.5542 -32.5534 -32.5534 -32.5518 -32.5518 -32.5513 -32.5513 -14.5094 -14.5092 -14.4989 -14.4987 -14.4890 -14.4886 -13.0917 -13.0897 -13.0753 -13.0736 -13.0729 -13.0728 -13.0583 -13.0561 -13.0435 -13.0430 -13.0219 -13.0215 3.9229 3.9328 3.9765 4.0072 4.0249 4.0692 4.0976 4.1130 4.1147 4.1293 4.1399 4.1634 4.3546 4.4193 4.4623 4.4877 4.5444 4.5791 4.5805 4.5915 4.6180 4.6298 4.6485 4.6640 4.6893 4.6952 4.7303 4.7413 4.7643 4.7750 5.0726 5.0882 5.4410 5.4724 6.2556 6.2639 7.1472 7.1822 7.7416 7.7423 7.9878 7.9941 8.7662 8.8164 8.9087 8.9121 9.3037 9.3175 9.4945 9.5321 9.5360 9.5902 9.7811 9.7863 10.4025 10.4181 10.8429 10.8967 10.9782 11.0034 11.3353 11.3545 11.6396 11.6901 11.8913 11.9018 12.0210 12.0412 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 0.8216 0.2249 0.1785 0.0040 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 = 0.0000-0.5774-0.9257 ( 10816 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5175 -33.5175 -33.5153 -33.5153 -33.5130 -33.5130 -32.8423 -32.8423 -32.8423 -32.8423 -32.8400 -32.8400 -32.5576 -32.5576 -32.5552 -32.5552 -32.5543 -32.5543 -32.5535 -32.5535 -32.5518 -32.5518 -32.5512 -32.5512 -14.5132 -14.5132 -14.5032 -14.5032 -14.4936 -14.4936 -13.0964 -13.0964 -13.0848 -13.0848 -13.0836 -13.0836 -13.0609 -13.0609 -13.0441 -13.0441 -13.0216 -13.0216 3.9044 3.9044 3.9884 3.9884 4.0549 4.0549 4.1134 4.1134 4.1407 4.1407 4.1503 4.1503 4.4167 4.4167 4.5164 4.5164 4.5913 4.5913 4.6200 4.6200 4.6485 4.6485 4.6783 4.6783 4.7223 4.7223 4.7843 4.7843 4.7985 4.7985 5.8849 5.8849 6.2039 6.2039 6.3418 6.3418 6.5115 6.5115 7.1895 7.1895 8.2174 8.2174 8.4566 8.4566 8.8809 8.8809 9.1282 9.1282 9.1856 9.1856 9.2627 9.2627 9.6451 9.6451 10.6884 10.6884 10.7340 10.7340 11.0220 11.0220 11.1065 11.1065 11.7126 11.7126 11.9653 11.9653 12.3433 12.3433 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 ( 10898 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5210 -33.5210 -33.5187 -33.5187 -33.5162 -33.5162 -32.8422 -32.8422 -32.8421 -32.8421 -32.8398 -32.8398 -32.5575 -32.5575 -32.5551 -32.5551 -32.5540 -32.5540 -32.5531 -32.5531 -32.5517 -32.5517 -32.5512 -32.5512 -14.4978 -14.4978 -14.4866 -14.4866 -14.4747 -14.4747 -13.0858 -13.0858 -13.0666 -13.0666 -13.0486 -13.0486 -13.0294 -13.0294 -13.0193 -13.0193 -13.0130 -13.0130 3.5164 3.5164 3.9611 3.9611 4.0185 4.0185 4.0630 4.0630 4.0911 4.0911 4.1141 4.1141 4.1541 4.1541 4.4059 4.4059 4.5140 4.5140 4.5473 4.5473 4.5951 4.5951 4.6080 4.6080 4.6276 4.6276 4.6580 4.6580 4.7017 4.7017 4.7472 4.7472 4.9414 4.9414 5.0472 5.0472 7.1611 7.1611 7.3790 7.3790 8.4218 8.4218 9.4718 9.4718 9.5459 9.5459 10.0976 10.0976 10.1277 10.1277 10.3132 10.3132 10.4501 10.4501 10.5046 10.5046 10.5601 10.5601 10.8953 10.8953 11.8407 11.8407 12.1592 12.1592 12.5780 12.5780 12.6989 12.6990 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 0.9606 0.9606 0.0951 0.0951 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 0.3086 ( 10865 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5201 -33.5201 -33.5178 -33.5178 -33.5154 -33.5154 -32.8422 -32.8422 -32.8421 -32.8421 -32.8398 -32.8398 -32.5575 -32.5575 -32.5551 -32.5551 -32.5541 -32.5540 -32.5532 -32.5532 -32.5517 -32.5517 -32.5512 -32.5512 -14.5015 -14.5014 -14.4907 -14.4906 -14.4794 -14.4792 -13.0859 -13.0845 -13.0682 -13.0677 -13.0538 -13.0537 -13.0412 -13.0402 -13.0290 -13.0290 -13.0193 -13.0191 3.7213 3.7304 3.9823 3.9848 4.0330 4.0344 4.0600 4.0601 4.0962 4.1013 4.1484 4.1494 4.1861 4.1920 4.4090 4.4575 4.5023 4.5237 4.5422 4.5643 4.5904 4.5919 4.6088 4.6169 4.6463 4.6557 4.6731 4.6966 4.7009 4.7195 4.7517 4.7568 5.1264 5.1287 5.3259 5.3312 7.3507 7.3543 7.4530 7.4579 8.5296 8.5352 9.2506 9.2583 9.5101 9.5186 9.6628 9.6698 9.7972 9.7994 9.8923 9.8975 10.1224 10.1235 10.5215 10.5235 10.6829 10.6918 10.9329 10.9548 11.6504 11.6584 11.8478 11.8486 12.0330 12.0369 12.7087 12.7176 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 0.5925 0.4379 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 0.6171 ( 10850 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5184 -33.5184 -33.5161 -33.5161 -33.5139 -33.5139 -32.8423 -32.8423 -32.8422 -32.8422 -32.8400 -32.8400 -32.5575 -32.5575 -32.5552 -32.5552 -32.5543 -32.5542 -32.5534 -32.5534 -32.5518 -32.5518 -32.5513 -32.5513 -14.5092 -14.5091 -14.4991 -14.4990 -14.4888 -14.4886 -13.0894 -13.0875 -13.0793 -13.0789 -13.0717 -13.0712 -13.0589 -13.0566 -13.0409 -13.0406 -13.0227 -13.0226 3.9274 3.9292 3.9856 4.0158 4.0295 4.0513 4.0937 4.1124 4.1202 4.1321 4.1377 4.1463 4.3851 4.4089 4.4377 4.4796 4.5526 4.5637 4.5914 4.6006 4.6132 4.6374 4.6449 4.6575 4.6820 4.6915 4.7351 4.7393 4.7766 4.7915 5.0178 5.0412 5.7165 5.7184 5.9117 5.9124 7.4391 7.4407 7.6931 7.7084 7.9925 7.9950 8.6487 8.6553 8.9837 9.0044 9.2016 9.2086 9.4895 9.5013 9.5164 9.5392 9.7589 9.7795 10.6357 10.6389 10.7299 10.7328 11.0108 11.0321 11.3574 11.3639 11.7234 11.7273 11.8591 11.8670 12.0107 12.0198 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 0.8693 0.7361 0.4778 0.1470 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 0.4330-0.9257 ( 10848 PWs) bands (ev): -65.9016 -65.9016 -65.9012 -65.9012 -65.9012 -65.9012 -33.5176 -33.5176 -33.5153 -33.5153 -33.5131 -33.5131 -32.8423 -32.8423 -32.8423 -32.8423 -32.8400 -32.8400 -32.5576 -32.5576 -32.5552 -32.5552 -32.5543 -32.5543 -32.5535 -32.5535 -32.5518 -32.5518 -32.5513 -32.5513 -14.5131 -14.5131 -14.5035 -14.5035 -14.4935 -14.4935 -13.0942 -13.0942 -13.0884 -13.0884 -13.0826 -13.0826 -13.0616 -13.0616 -13.0423 -13.0423 -13.0223 -13.0223 3.9063 3.9063 3.9893 3.9893 4.0628 4.0628 4.1073 4.1073 4.1393 4.1393 4.1483 4.1483 4.4080 4.4080 4.5160 4.5160 4.6002 4.6002 4.6228 4.6228 4.6435 4.6435 4.6774 4.6774 4.7108 4.7108 4.7647 4.7647 4.8326 4.8326 5.8900 5.8900 6.2910 6.2910 6.2955 6.2955 6.3825 6.3825 7.4373 7.4373 8.0118 8.0118 8.4119 8.4119 8.8881 8.8881 9.0672 9.0672 9.2148 9.2148 9.2568 9.2568 9.8199 9.8199 10.6701 10.6701 10.7714 10.7714 10.9256 10.9256 11.0807 11.0807 11.7472 11.7472 11.9377 11.9377 12.3658 12.3658 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 9.5152 ev ! total energy = -883.76391516 Ry Harris-Foulkes estimate = -883.76391514 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.50157591 Ry hartree contribution = 245.13058362 Ry xc contribution = -173.21035508 Ry ewald contribution = -542.18161018 Ry smearing contrib. (-TS) = -0.00095762 Ry convergence has been achieved in 10 iterations Writing output data file YMgAg.save init_run : 14.23s CPU 23.59s WALL ( 1 calls) electrons : 269.19s CPU 275.15s WALL ( 1 calls) Called by init_run: wfcinit : 7.69s CPU 8.42s WALL ( 1 calls) potinit : 0.62s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 221.80s CPU 225.77s WALL ( 11 calls) sum_band : 35.62s CPU 36.14s WALL ( 11 calls) v_of_rho : 0.60s CPU 1.27s WALL ( 11 calls) v_h : 0.05s CPU 0.05s WALL ( 11 calls) v_xc : 0.54s CPU 0.95s WALL ( 11 calls) newd : 11.36s CPU 11.50s WALL ( 11 calls) mix_rho : 0.44s CPU 1.24s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.40s WALL ( 368 calls) cegterg : 214.59s CPU 218.39s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.70s WALL ( 176 calls) addusdens : 4.97s CPU 4.98s WALL ( 11 calls) Called by *egterg: h_psi : 104.04s CPU 105.38s WALL ( 764 calls) s_psi : 13.82s CPU 13.86s WALL ( 764 calls) g_psi : 0.19s CPU 0.21s WALL ( 572 calls) cdiaghg : 63.34s CPU 63.42s WALL ( 732 calls) cegterg:over : 16.27s CPU 16.16s WALL ( 572 calls) cegterg:upda : 5.82s CPU 5.84s WALL ( 572 calls) cegterg:last : 3.22s CPU 3.23s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 77.50s CPU 78.14s WALL ( 764 calls) h_psi:vnl : 26.21s CPU 26.87s WALL ( 764 calls) add_vuspsi : 11.05s CPU 11.36s WALL ( 764 calls) General routines calbec : 21.14s CPU 21.41s WALL ( 940 calls) fft : 1.80s CPU 2.49s WALL ( 335 calls) ffts : 0.06s CPU 0.07s WALL ( 88 calls) fftw : 85.90s CPU 86.27s WALL ( 245048 calls) interpolate : 0.36s CPU 0.45s WALL ( 88 calls) Parallel routines fft_scatter : 57.33s CPU 57.18s WALL ( 245471 calls) PWSCF : 4m56.77s CPU 5m41.66s WALL This run was terminated on: 22:37:46 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=