Program PWSCF v.5.1.1 starts on 18Nov2015 at 6:27:48 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 87 46 13 2543 966 149 Max 88 47 14 2546 987 152 Sum 4219 2221 649 122125 46855 7241 bravais-lattice index = 14 lattice parameter (alat) = 12.3210 a.u. unit-cell volume = 896.8701 (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 = 53.0000 Ry charge density cutoff = 402.0000 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)= 12.321013 celldm(2)= 1.000000 celldm(3)= 0.553681 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 0.553681 ) 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 1.806094 ) PseudoPot. # 1 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ru 16.00 101.07000 Ru( 1.00) Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 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 0.3010157), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6020314), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9030471), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3010157), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6020314), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9030471), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3010157), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6020314), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9030471), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3010157), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6020314), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9030471), 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: 122125 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 46855 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 252, 116) NL pseudopotentials 0.59 Mb ( 126, 306) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2546) G-vector shells 0.01 Mb ( 1201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 252, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 95.98990, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 46.2 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.2 secs total energy = -927.74028720 Ry Harris-Foulkes estimate = -928.06016158 Ry estimated scf accuracy < 0.71680994 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 4.6 total cpu time spent up to now is 105.6 secs total energy = -927.83591764 Ry Harris-Foulkes estimate = -928.05052152 Ry estimated scf accuracy < 0.91184968 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 2.6 total cpu time spent up to now is 121.8 secs total energy = -927.93537072 Ry Harris-Foulkes estimate = -927.93894110 Ry estimated scf accuracy < 0.11919331 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.6 total cpu time spent up to now is 141.7 secs total energy = -927.91311149 Ry Harris-Foulkes estimate = -927.94290751 Ry estimated scf accuracy < 0.14953445 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.2 total cpu time spent up to now is 162.9 secs total energy = -927.92001060 Ry Harris-Foulkes estimate = -927.93300037 Ry estimated scf accuracy < 0.36384086 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.8 total cpu time spent up to now is 180.3 secs total energy = -927.92250450 Ry Harris-Foulkes estimate = -927.94070104 Ry estimated scf accuracy < 0.15848629 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 195.4 secs total energy = -927.93789498 Ry Harris-Foulkes estimate = -927.92953035 Ry estimated scf accuracy < 0.17435220 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 211.1 secs total energy = -927.94024923 Ry Harris-Foulkes estimate = -927.94014492 Ry estimated scf accuracy < 0.00037143 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 6.4 total cpu time spent up to now is 256.0 secs total energy = -927.94070136 Ry Harris-Foulkes estimate = -927.94091504 Ry estimated scf accuracy < 0.00109429 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 271.5 secs total energy = -927.94086767 Ry Harris-Foulkes estimate = -927.94073373 Ry estimated scf accuracy < 0.00080479 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 1.4 total cpu time spent up to now is 285.2 secs total energy = -927.94094581 Ry Harris-Foulkes estimate = -927.94088427 Ry estimated scf accuracy < 0.00205229 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.7 total cpu time spent up to now is 302.2 secs total energy = -927.94099112 Ry Harris-Foulkes estimate = -927.94098849 Ry estimated scf accuracy < 0.00004348 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.3 total cpu time spent up to now is 320.0 secs total energy = -927.94099464 Ry Harris-Foulkes estimate = -927.94099521 Ry estimated scf accuracy < 0.00001035 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.4 total cpu time spent up to now is 335.3 secs total energy = -927.94099464 Ry Harris-Foulkes estimate = -927.94099504 Ry estimated scf accuracy < 0.00000199 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 4.9 total cpu time spent up to now is 358.2 secs total energy = -927.94099546 Ry Harris-Foulkes estimate = -927.94099505 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.8 total cpu time spent up to now is 375.7 secs total energy = -927.94099552 Ry Harris-Foulkes estimate = -927.94099548 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 1.1 total cpu time spent up to now is 388.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5865 PWs) bands (ev): -56.1057 -56.1057 -56.0729 -56.0729 -56.0729 -56.0729 -32.7904 -32.7904 -32.7723 -32.7723 -32.7718 -32.7718 -28.5013 -28.5013 -28.4869 -28.4869 -28.4129 -28.4129 -25.2614 -25.2614 -25.1935 -25.1935 -25.0432 -25.0432 -25.0247 -25.0247 -25.0132 -25.0132 -24.9711 -24.9711 -11.8308 -11.8308 -11.8152 -11.8152 -11.7521 -11.7521 -11.3621 -11.3621 -11.3411 -11.3411 -11.2869 -11.2869 -11.2637 -11.2637 -11.2549 -11.2549 -11.2173 -11.2173 3.7311 3.7311 4.9509 4.9509 5.6634 5.6634 10.5161 10.5161 10.5216 10.5216 10.6480 10.6480 10.9945 10.9945 11.0508 11.0508 12.1559 12.1559 12.4497 12.4497 12.4614 12.4614 12.8582 12.8582 13.0950 13.0950 13.1524 13.1524 13.8805 13.8805 13.9103 13.9103 14.0377 14.0377 14.6641 14.6641 14.7321 14.7321 14.9075 14.9075 14.9484 14.9484 14.9584 14.9584 16.7526 16.7526 16.7634 16.7634 16.8588 16.8588 16.9436 16.9436 16.9580 16.9580 18.0016 18.0016 18.0117 18.0117 18.1003 18.1003 18.3914 18.3914 18.4661 18.4661 19.0136 19.0136 19.3965 19.3965 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 0.0004 0.0004 0.0002 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 k = 0.0000 0.0000 0.3010 ( 5842 PWs) bands (ev): -56.1054 -56.1054 -56.0727 -56.0727 -56.0727 -56.0727 -32.7891 -32.7891 -32.7704 -32.7703 -32.7700 -32.7700 -28.5024 -28.5024 -28.4892 -28.4883 -28.4141 -28.4141 -25.2618 -25.2618 -25.1937 -25.1937 -25.0457 -25.0454 -25.0274 -25.0264 -25.0180 -25.0180 -24.9747 -24.9747 -11.8337 -11.8337 -11.8191 -11.8169 -11.7627 -11.7627 -11.3644 -11.3644 -11.3393 -11.3393 -11.3040 -11.3007 -11.2750 -11.2750 -11.2704 -11.2704 -11.2170 -11.2157 3.9535 3.9535 5.0568 5.0568 5.6663 5.6663 10.4630 10.4630 10.7551 10.7553 10.7646 10.7646 11.1472 11.1555 11.2082 11.2082 11.9984 11.9984 12.3643 12.3745 12.3762 12.3762 12.6539 12.6539 13.1501 13.1501 13.1945 13.2115 13.5096 13.5608 13.5608 13.5921 13.7288 13.7288 14.3764 14.3764 14.5867 14.5867 14.6271 14.6622 15.3157 15.3618 15.3740 15.3740 16.2233 16.2233 17.0453 17.0453 17.1901 17.2382 17.2801 17.2801 17.3398 17.3398 17.7472 17.7472 17.7572 17.7710 18.4524 18.4524 18.4895 18.4895 18.5117 18.5130 18.7973 18.7973 18.9533 18.9665 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 0.6020 ( 5866 PWs) bands (ev): -56.1048 -56.1048 -56.0722 -56.0722 -56.0722 -56.0722 -32.7865 -32.7865 -32.7664 -32.7663 -32.7662 -32.7662 -28.5046 -28.5046 -28.4929 -28.4920 -28.4167 -28.4167 -25.2626 -25.2626 -25.1942 -25.1942 -25.0533 -25.0526 -25.0291 -25.0285 -25.0279 -25.0279 -24.9819 -24.9819 -11.8413 -11.8413 -11.8267 -11.8244 -11.7868 -11.7868 -11.3734 -11.3734 -11.3426 -11.3426 -11.3336 -11.3304 -11.2918 -11.2918 -11.2908 -11.2908 -11.2142 -11.2133 4.4390 4.4390 5.3093 5.3093 5.6715 5.6715 10.1472 10.1472 11.1142 11.1142 11.1598 11.1664 11.1775 11.1775 11.3980 11.3991 11.4505 11.4505 12.1535 12.1536 12.1536 12.1626 12.2723 12.2723 13.4094 13.4094 13.4521 13.4654 13.5989 13.5989 13.6504 13.6973 13.6973 13.7363 14.2823 14.2823 14.4208 14.4514 14.4974 14.4974 15.6119 15.6119 15.6343 15.6406 15.6740 15.6740 16.5519 16.5519 16.7147 16.7869 16.7869 16.7963 17.0963 17.0963 18.1114 18.1124 18.1370 18.1370 18.2883 18.3215 18.3636 18.3636 18.6912 18.6912 18.7278 18.7313 18.7313 18.7397 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 0.9990 0.9990 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9030 ( 5872 PWs) bands (ev): -56.1045 -56.1045 -56.0719 -56.0719 -56.0719 -56.0719 -32.7852 -32.7852 -32.7644 -32.7644 -32.7644 -32.7644 -28.5058 -28.5058 -28.4943 -28.4943 -28.4180 -28.4180 -25.2630 -25.2630 -25.1944 -25.1944 -25.0574 -25.0574 -25.0328 -25.0328 -25.0290 -25.0290 -24.9854 -24.9854 -11.8458 -11.8458 -11.8302 -11.8302 -11.8005 -11.8005 -11.3800 -11.3800 -11.3492 -11.3492 -11.3458 -11.3458 -11.2958 -11.2958 -11.2955 -11.2955 -11.2123 -11.2123 4.6948 4.6948 5.4851 5.4851 5.6739 5.6739 10.0087 10.0087 10.5127 10.5127 11.2085 11.2085 11.2370 11.2370 11.5731 11.5731 11.5929 11.5929 12.0783 12.0783 12.0920 12.0920 12.0967 12.0967 13.5492 13.5492 13.6182 13.6182 13.7414 13.7414 13.9888 13.9888 14.0739 14.0739 14.6855 14.6855 14.6897 14.6897 15.0417 15.0417 15.2786 15.2786 15.4111 15.4111 15.6168 15.6168 15.6532 15.6532 15.9346 15.9346 15.9429 15.9429 17.1100 17.1100 18.0456 18.0456 18.1253 18.1253 18.2538 18.2538 18.2654 18.2654 18.9400 18.9400 18.9627 18.9627 19.1936 19.1936 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 k = 0.0000 0.2887-0.0000 ( 5845 PWs) bands (ev): -56.1056 -56.1056 -56.0730 -56.0730 -56.0730 -56.0730 -32.7883 -32.7883 -32.7745 -32.7745 -32.7718 -32.7718 -28.5009 -28.5009 -28.4876 -28.4875 -28.4126 -28.4126 -25.2606 -25.2606 -25.1945 -25.1945 -25.0434 -25.0434 -25.0250 -25.0249 -25.0129 -25.0129 -24.9706 -24.9706 -11.8253 -11.8244 -11.8101 -11.8089 -11.7608 -11.7605 -11.3564 -11.3548 -11.3342 -11.3308 -11.2838 -11.2836 -11.2720 -11.2713 -11.2576 -11.2537 -11.2327 -11.2297 3.9151 3.9155 4.9132 4.9152 5.4903 5.4921 10.2118 10.2244 10.3448 10.3537 10.7104 10.7120 10.8689 10.8944 11.1805 11.2049 11.9924 11.9981 12.2687 12.2755 12.5430 12.5438 12.8899 12.8960 13.3155 13.3386 13.6659 13.6761 13.7069 13.7599 13.9272 13.9508 14.3782 14.4186 14.5111 14.5243 14.7597 14.7817 14.8365 14.8450 14.9880 14.9942 15.5037 15.5144 16.2911 16.2934 16.3272 16.3435 16.8203 16.8735 16.9233 16.9410 17.1855 17.2606 17.7104 17.7157 18.0819 18.0923 18.4424 18.4529 18.4983 18.5244 18.8974 18.9078 19.0003 19.0088 19.2181 19.2233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3010 ( 5833 PWs) bands (ev): -56.1054 -56.1054 -56.0727 -56.0727 -56.0727 -56.0727 -32.7868 -32.7868 -32.7726 -32.7726 -32.7700 -32.7700 -28.5020 -28.5019 -28.4894 -28.4888 -28.4142 -28.4142 -25.2611 -25.2609 -25.1943 -25.1942 -25.0463 -25.0453 -25.0273 -25.0272 -25.0183 -25.0182 -24.9742 -24.9742 -11.8286 -11.8275 -11.8145 -11.8119 -11.7699 -11.7696 -11.3592 -11.3571 -11.3332 -11.3289 -11.3002 -11.2971 -11.2869 -11.2862 -11.2701 -11.2643 -11.2320 -11.2292 4.1039 4.1043 5.0360 5.0376 5.5299 5.5314 10.2486 10.2741 10.5391 10.5467 10.6396 10.6693 11.0297 11.0547 11.3897 11.4179 12.0238 12.0313 12.1836 12.1901 12.4068 12.4131 12.6398 12.6561 13.3058 13.3713 13.4162 13.4378 13.4974 13.5032 13.8500 13.8851 13.9425 13.9637 14.4654 14.5276 14.6429 14.6796 14.9286 14.9766 15.1422 15.1570 15.2076 15.2466 15.8097 15.8300 16.8619 16.8861 17.1297 17.1770 17.2250 17.2436 17.3287 17.3764 17.6756 17.6869 18.0003 18.0118 18.2901 18.3289 18.3967 18.4226 18.8896 18.9047 18.9437 18.9575 19.1745 19.1807 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 0.2887 0.6020 ( 5838 PWs) bands (ev): -56.1048 -56.1048 -56.0722 -56.0722 -56.0722 -56.0722 -32.7839 -32.7839 -32.7689 -32.7688 -32.7664 -32.7664 -28.5042 -28.5040 -28.4925 -28.4919 -28.4175 -28.4174 -25.2620 -25.2617 -25.1940 -25.1939 -25.0532 -25.0522 -25.0302 -25.0298 -25.0289 -25.0285 -24.9811 -24.9811 -11.8369 -11.8358 -11.8237 -11.8210 -11.7908 -11.7905 -11.3689 -11.3669 -11.3386 -11.3361 -11.3280 -11.3265 -11.3101 -11.3038 -11.2865 -11.2772 -11.2287 -11.2263 4.4971 4.4972 5.3379 5.3382 5.6090 5.6096 9.8855 9.8939 10.8658 10.8701 10.9675 10.9949 11.3576 11.3865 11.4620 11.4680 11.7102 11.7409 11.9458 11.9584 12.0693 12.0798 12.3893 12.3988 13.4675 13.4769 13.5877 13.6023 13.7147 13.7927 13.7949 13.8552 13.9692 14.0268 14.2755 14.3335 14.3736 14.4521 14.8425 14.8932 15.0005 15.0805 15.3226 15.3391 15.3937 15.4413 16.2912 16.2987 16.6688 16.7262 16.9065 16.9761 17.2060 17.2114 18.1854 18.2074 18.2495 18.2625 18.3446 18.3884 18.5196 18.5509 18.8373 18.8556 18.8816 18.8929 19.2943 19.2977 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 0.1511 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.9030 ( 5860 PWs) bands (ev): -56.1045 -56.1045 -56.0720 -56.0720 -56.0719 -56.0719 -32.7824 -32.7824 -32.7670 -32.7670 -32.7646 -32.7646 -28.5052 -28.5052 -28.4938 -28.4938 -28.4191 -28.4191 -25.2623 -25.2623 -25.1938 -25.1938 -25.0569 -25.0569 -25.0345 -25.0343 -25.0301 -25.0301 -24.9845 -24.9845 -11.8419 -11.8409 -11.8286 -11.8272 -11.8027 -11.8023 -11.3756 -11.3744 -11.3481 -11.3470 -11.3407 -11.3403 -11.3138 -11.3049 -11.2907 -11.2800 -11.2268 -11.2245 4.6932 4.6932 5.5404 5.5425 5.6484 5.6506 9.7183 9.7183 10.5398 10.5410 11.0113 11.0157 11.4290 11.4322 11.6799 11.6926 11.7201 11.7411 11.8711 11.8939 12.0718 12.0887 12.2114 12.2122 13.6361 13.6413 13.8816 13.9121 13.9697 13.9869 14.0634 14.0860 14.1296 14.1298 14.4711 14.4794 14.5503 14.5576 15.0396 15.0583 15.0798 15.1288 15.2977 15.2989 15.3730 15.4084 15.4985 15.5233 15.8005 15.8069 15.8248 15.8305 17.2147 17.2192 18.2498 18.2527 18.4261 18.4405 18.4528 18.4910 18.5873 18.6402 19.0830 19.0879 19.1730 19.1820 19.4794 19.4841 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 k = 0.0000-0.5774 0.0000 ( 5838 PWs) bands (ev): -56.1056 -56.1056 -56.0730 -56.0730 -56.0730 -56.0730 -32.7848 -32.7848 -32.7782 -32.7782 -32.7716 -32.7716 -28.5004 -28.5004 -28.4882 -28.4882 -28.4123 -28.4123 -25.2598 -25.2598 -25.1954 -25.1954 -25.0437 -25.0437 -25.0252 -25.0252 -25.0127 -25.0127 -24.9702 -24.9702 -11.8201 -11.8201 -11.7951 -11.7951 -11.7769 -11.7769 -11.3499 -11.3499 -11.3119 -11.3119 -11.2945 -11.2945 -11.2716 -11.2716 -11.2643 -11.2643 -11.2424 -11.2424 4.1716 4.1716 4.8453 4.8453 5.2774 5.2774 10.0441 10.0441 10.1734 10.1734 10.6277 10.6277 10.7825 10.7825 11.3477 11.3477 12.0936 12.0936 12.1857 12.1857 12.6421 12.6421 12.9357 12.9357 13.3548 13.3548 13.4047 13.4047 13.8240 13.8240 14.3791 14.3791 14.5547 14.5547 14.7731 14.7731 14.8336 14.8336 15.0161 15.0161 15.0607 15.0607 15.2572 15.2572 16.1106 16.1106 16.3229 16.3229 16.7662 16.7662 16.9516 16.9516 17.3805 17.3805 17.7604 17.7604 17.9496 17.9496 18.2619 18.2619 18.6574 18.6574 18.7025 18.7025 19.2484 19.2484 19.3967 19.3967 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3010 ( 5848 PWs) bands (ev): -56.1053 -56.1053 -56.0728 -56.0728 -56.0727 -56.0727 -32.7831 -32.7830 -32.7765 -32.7765 -32.7699 -32.7699 -28.5017 -28.5013 -28.4897 -28.4893 -28.4143 -28.4142 -25.2604 -25.2600 -25.1949 -25.1948 -25.0468 -25.0452 -25.0280 -25.0271 -25.0185 -25.0185 -24.9736 -24.9736 -11.8247 -11.8229 -11.8020 -11.7996 -11.7833 -11.7830 -11.3520 -11.3511 -11.3174 -11.3137 -11.3051 -11.3044 -11.2854 -11.2849 -11.2744 -11.2742 -11.2464 -11.2451 4.2966 4.2969 5.0154 5.0156 5.3540 5.3544 10.0121 10.0383 10.4050 10.4111 10.5836 10.6090 10.8568 10.8803 11.6490 11.6682 12.0450 12.0541 12.1590 12.1599 12.4515 12.4870 12.8742 12.8783 12.9287 12.9649 13.4650 13.5061 13.5460 13.5522 14.3338 14.3581 14.4794 14.5122 14.5492 14.5741 14.6531 14.6777 14.7409 14.7521 14.9763 15.0285 15.1140 15.1982 15.7754 15.8234 16.7748 16.7872 16.7992 16.8322 17.1026 17.1423 17.6689 17.6894 17.7396 17.7886 17.8910 17.9480 18.3692 18.3757 18.4307 18.4554 18.8288 18.8438 19.0933 19.0960 19.4704 19.4911 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 0.0001 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 k = 0.0000-0.5774 0.6020 ( 5842 PWs) bands (ev): -56.1047 -56.1047 -56.0722 -56.0722 -56.0722 -56.0722 -32.7796 -32.7796 -32.7731 -32.7730 -32.7665 -32.7664 -28.5038 -28.5034 -28.4922 -28.4918 -28.4182 -28.4181 -25.2614 -25.2609 -25.1937 -25.1936 -25.0533 -25.0518 -25.0311 -25.0305 -25.0300 -25.0298 -24.9803 -24.9803 -11.8339 -11.8322 -11.8150 -11.8126 -11.7984 -11.7981 -11.3604 -11.3591 -11.3359 -11.3333 -11.3319 -11.3293 -11.3021 -11.3014 -11.2816 -11.2816 -11.2460 -11.2448 4.5565 4.5566 5.3998 5.3998 5.5164 5.5172 9.6365 9.6475 10.7765 10.7835 10.8440 10.8746 11.2365 11.2390 11.5962 11.6028 11.9045 11.9227 12.0123 12.0346 12.2256 12.2365 12.3432 12.3558 13.3792 13.3894 13.7009 13.7075 13.7152 13.7831 14.0605 14.1081 14.2173 14.2463 14.2831 14.3013 14.5902 14.6325 14.6504 14.6688 14.8515 14.8956 15.1055 15.1161 15.3916 15.4338 15.9112 15.9657 16.6538 16.7160 16.9653 17.0521 17.2452 17.2536 18.1841 18.1863 18.3993 18.4155 18.6406 18.6490 18.7248 18.7461 18.9651 18.9746 19.0805 19.0969 19.6469 19.6476 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 0.3499 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.9030 ( 5868 PWs) bands (ev): -56.1045 -56.1045 -56.0720 -56.0720 -56.0719 -56.0719 -32.7779 -32.7779 -32.7713 -32.7713 -32.7647 -32.7647 -28.5047 -28.5047 -28.4933 -28.4933 -28.4202 -28.4202 -25.2616 -25.2616 -25.1931 -25.1931 -25.0564 -25.0564 -25.0361 -25.0361 -25.0313 -25.0313 -24.9836 -24.9836 -11.8388 -11.8388 -11.8212 -11.8212 -11.8072 -11.8072 -11.3667 -11.3667 -11.3481 -11.3481 -11.3426 -11.3426 -11.3060 -11.3060 -11.2812 -11.2812 -11.2437 -11.2437 4.6915 4.6915 5.6035 5.6035 5.6238 5.6238 9.4655 9.4655 10.6572 10.6572 10.7769 10.7769 11.5334 11.5334 11.6732 11.6732 11.7155 11.7155 12.0290 12.0290 12.2071 12.2071 12.3275 12.3275 13.7032 13.7032 13.9408 13.9408 14.0405 14.0405 14.0947 14.0947 14.2704 14.2704 14.4022 14.4022 14.6033 14.6033 14.7058 14.7058 14.7671 14.7671 15.2542 15.2542 15.3417 15.3417 15.4967 15.4967 15.8152 15.8152 15.8451 15.8451 17.2419 17.2419 18.3217 18.3217 18.8466 18.8466 18.8968 18.8968 18.9677 18.9677 19.1804 19.1804 19.1924 19.1924 19.8028 19.8030 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 k = 0.2500 0.4330-0.0000 ( 5832 PWs) bands (ev): -56.1056 -56.1056 -56.0730 -56.0730 -56.0730 -56.0730 -32.7847 -32.7847 -32.7784 -32.7784 -32.7715 -32.7715 -28.5004 -28.5004 -28.4882 -28.4882 -28.4123 -28.4123 -25.2598 -25.2598 -25.1954 -25.1954 -25.0436 -25.0436 -25.0252 -25.0252 -25.0126 -25.0126 -24.9702 -24.9702 -11.8181 -11.8181 -11.7984 -11.7984 -11.7756 -11.7756 -11.3479 -11.3479 -11.3185 -11.3185 -11.2919 -11.2919 -11.2724 -11.2724 -11.2575 -11.2575 -11.2466 -11.2466 4.1540 4.1540 4.9115 4.9115 5.2281 5.2281 10.0728 10.0728 10.2082 10.2082 10.4468 10.4468 10.7825 10.7825 11.6101 11.6101 11.8388 11.8388 12.4350 12.4350 12.5150 12.5150 12.9653 12.9653 13.2668 13.2668 13.7325 13.7325 13.8445 13.8445 14.1764 14.1764 14.2520 14.2520 14.5345 14.5345 14.9133 14.9133 14.9829 14.9829 15.1621 15.1621 15.8088 15.8088 15.8743 15.8743 16.2869 16.2869 16.8747 16.8747 17.1614 17.1614 17.2853 17.2853 17.3728 17.3728 17.9917 17.9917 18.1412 18.1412 18.8332 18.8332 18.8772 18.8772 19.1188 19.1188 19.4073 19.4073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3010 ( 5840 PWs) bands (ev): -56.1053 -56.1053 -56.0727 -56.0727 -56.0727 -56.0727 -32.7830 -32.7830 -32.7766 -32.7766 -32.7699 -32.7698 -28.5016 -28.5014 -28.4897 -28.4893 -28.4143 -28.4142 -25.2603 -25.2601 -25.1949 -25.1948 -25.0468 -25.0452 -25.0280 -25.0271 -25.0185 -25.0185 -24.9736 -24.9736 -11.8226 -11.8224 -11.8035 -11.8022 -11.7825 -11.7823 -11.3499 -11.3495 -11.3223 -11.3211 -11.3038 -11.3021 -11.2871 -11.2851 -11.2673 -11.2667 -11.2494 -11.2493 4.2861 4.2863 5.0580 5.0589 5.3221 5.3230 10.0392 10.0550 10.4096 10.4130 10.4387 10.4474 10.9796 10.9935 11.7136 11.7192 11.8957 11.8959 12.3716 12.3808 12.5128 12.5176 12.6493 12.6851 12.9568 12.9791 13.6152 13.6972 13.8108 13.8283 13.9885 14.0305 14.0577 14.0791 14.5737 14.5800 14.6731 14.6985 14.8694 14.9066 15.0664 15.0835 15.4062 15.4522 15.5119 15.5414 16.8033 16.8188 17.1062 17.1326 17.2665 17.2780 17.4410 17.4683 17.5498 17.6046 17.9233 17.9262 18.0850 18.1179 18.4909 18.5018 19.0970 19.1041 19.2053 19.2274 19.4960 19.4976 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 = 0.2500 0.4330 0.6020 ( 5853 PWs) bands (ev): -56.1047 -56.1047 -56.0722 -56.0722 -56.0722 -56.0722 -32.7797 -32.7796 -32.7730 -32.7729 -32.7665 -32.7665 -28.5037 -28.5035 -28.4922 -28.4919 -28.4182 -28.4181 -25.2612 -25.2610 -25.1937 -25.1936 -25.0533 -25.0518 -25.0310 -25.0306 -25.0301 -25.0296 -24.9803 -24.9803 -11.8330 -11.8328 -11.8146 -11.8133 -11.7984 -11.7983 -11.3588 -11.3584 -11.3396 -11.3370 -11.3304 -11.3289 -11.3036 -11.3026 -11.2759 -11.2758 -11.2484 -11.2481 4.5551 4.5552 5.3984 5.3991 5.5201 5.5211 9.6479 9.6533 10.7396 10.7421 10.7465 10.7519 11.4160 11.4284 11.6923 11.7013 11.8296 11.8406 12.0025 12.0114 12.1104 12.1117 12.4280 12.4452 13.3038 13.3053 13.7061 13.8082 13.8696 13.9040 14.0692 14.0878 14.1853 14.2050 14.2676 14.3184 14.4588 14.4651 14.6723 14.7088 15.0015 15.0038 15.0525 15.1030 15.2433 15.2854 15.9744 16.0017 16.7399 16.7827 16.9112 16.9614 17.3040 17.3077 18.1892 18.1976 18.3421 18.3650 18.5061 18.5403 18.7680 18.7728 19.0553 19.0615 19.0796 19.1102 19.5889 19.5989 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 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.9030 ( 5836 PWs) bands (ev): -56.1044 -56.1044 -56.0720 -56.0720 -56.0720 -56.0720 -32.7780 -32.7780 -32.7711 -32.7711 -32.7649 -32.7649 -28.5047 -28.5047 -28.4933 -28.4933 -28.4201 -28.4201 -25.2616 -25.2616 -25.1931 -25.1931 -25.0564 -25.0564 -25.0360 -25.0360 -25.0313 -25.0313 -24.9836 -24.9836 -11.8389 -11.8389 -11.8205 -11.8205 -11.8075 -11.8075 -11.3660 -11.3660 -11.3500 -11.3500 -11.3426 -11.3426 -11.3070 -11.3070 -11.2763 -11.2763 -11.2462 -11.2462 4.6914 4.6914 5.6019 5.6019 5.6255 5.6255 9.4643 9.4643 10.6279 10.6279 10.8098 10.8098 11.6318 11.6318 11.7178 11.7178 11.7694 11.7694 11.8151 11.8151 12.1362 12.1362 12.3310 12.3310 13.9444 13.9444 13.9945 13.9945 14.0432 14.0432 14.1018 14.1018 14.2367 14.2367 14.3518 14.3518 14.4136 14.4136 14.6767 14.6767 14.9057 14.9057 15.2344 15.2344 15.3166 15.3166 15.4474 15.4474 15.8209 15.8209 15.8582 15.8582 17.2286 17.2286 18.4502 18.4502 18.7679 18.7679 18.8788 18.8788 19.0235 19.0235 19.1193 19.1193 19.2611 19.2611 19.6404 19.6404 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 16.6454 ev ! total energy = -927.94099575 Ry Harris-Foulkes estimate = -927.94099552 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.84827547 Ry hartree contribution = 186.93199809 Ry xc contribution = -153.75906731 Ry ewald contribution = -689.26555067 Ry smearing contrib. (-TS) = -0.00010039 Ry convergence has been achieved in 17 iterations Writing output data file ScPRu.save init_run : 9.11s CPU 20.24s WALL ( 1 calls) electrons : 334.32s CPU 342.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.58s CPU 6.08s WALL ( 1 calls) potinit : 0.58s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 283.19s CPU 289.27s WALL ( 18 calls) sum_band : 37.18s CPU 37.57s WALL ( 18 calls) v_of_rho : 0.48s CPU 1.15s WALL ( 18 calls) v_h : 0.02s CPU 0.04s WALL ( 18 calls) v_xc : 0.46s CPU 0.75s WALL ( 18 calls) newd : 14.29s CPU 14.37s WALL ( 18 calls) mix_rho : 0.22s CPU 1.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.39s WALL ( 592 calls) cegterg : 274.35s CPU 280.15s WALL ( 288 calls) Called by sum_band: sum_band:bec : 6.02s CPU 6.13s WALL ( 288 calls) addusdens : 5.35s CPU 5.36s WALL ( 18 calls) Called by *egterg: h_psi : 112.99s CPU 114.77s WALL ( 1164 calls) s_psi : 21.42s CPU 21.45s WALL ( 1164 calls) g_psi : 0.15s CPU 0.17s WALL ( 860 calls) cdiaghg : 97.78s CPU 98.01s WALL ( 1132 calls) cegterg:over : 19.75s CPU 19.60s WALL ( 860 calls) cegterg:upda : 4.96s CPU 5.02s WALL ( 860 calls) cegterg:last : 2.89s CPU 2.89s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 75.25s CPU 76.21s WALL ( 1164 calls) h_psi:vnl : 37.59s CPU 38.34s WALL ( 1164 calls) add_vuspsi : 15.61s CPU 16.33s WALL ( 1164 calls) General routines calbec : 30.68s CPU 30.65s WALL ( 1452 calls) fft : 0.76s CPU 1.74s WALL ( 552 calls) ffts : 0.07s CPU 0.07s WALL ( 144 calls) fftw : 85.68s CPU 86.63s WALL ( 388384 calls) interpolate : 0.22s CPU 0.22s WALL ( 144 calls) Parallel routines fft_scatter : 53.41s CPU 54.11s WALL ( 389080 calls) PWSCF : 5m54.14s CPU 6m42.75s WALL This run was terminated on: 6:34:30 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=