Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:44 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 25 7 1892 481 76 Max 64 26 9 1897 500 80 Sum 4519 1843 547 136371 35339 5565 bravais-lattice index = 14 lattice parameter (alat) = 12.3305 a.u. unit-cell volume = 896.5044 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.330462 celldm(2)= 1.000000 celldm(3)= 0.552184 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 0.552184 ) 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 1.810991 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.3018318), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6036636), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9054954), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3018318), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6036636), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9054954), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3018318), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6036636), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9054954), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3018318), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6036636), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9054954), 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: 136371 G-vectors FFT dimensions: ( 81, 81, 45) Smooth grid: 35339 G-vectors FFT dimensions: ( 54, 54, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 134, 86) NL pseudopotentials 0.31 Mb ( 67, 306) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.01 Mb ( 884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 134, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 71.99730, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 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 = 7.21E-04, avg # of iterations = 2.9 total cpu time spent up to now is 25.3 secs total energy = -425.41023602 Ry Harris-Foulkes estimate = -425.82211134 Ry estimated scf accuracy < 0.60194731 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 3.2 total cpu time spent up to now is 33.1 secs total energy = -425.50184621 Ry Harris-Foulkes estimate = -425.80799615 Ry estimated scf accuracy < 0.59103596 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.0 secs total energy = -425.61697604 Ry Harris-Foulkes estimate = -425.66323591 Ry estimated scf accuracy < 0.11467527 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.1 total cpu time spent up to now is 46.5 secs total energy = -425.64350069 Ry Harris-Foulkes estimate = -425.65062107 Ry estimated scf accuracy < 0.02091831 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 3.8 total cpu time spent up to now is 53.1 secs total energy = -425.64697326 Ry Harris-Foulkes estimate = -425.64794603 Ry estimated scf accuracy < 0.00202603 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 7.4 total cpu time spent up to now is 63.8 secs total energy = -425.64764898 Ry Harris-Foulkes estimate = -425.64770557 Ry estimated scf accuracy < 0.00012859 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.3 total cpu time spent up to now is 71.1 secs total energy = -425.64768262 Ry Harris-Foulkes estimate = -425.64768585 Ry estimated scf accuracy < 0.00000691 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 80.9 secs total energy = -425.64768767 Ry Harris-Foulkes estimate = -425.64768797 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.9 total cpu time spent up to now is 86.7 secs total energy = -425.64768769 Ry Harris-Foulkes estimate = -425.64768776 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 94.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4413 PWs) bands (ev): 3.3315 3.3315 5.7701 5.7701 6.7118 6.7118 8.4674 8.4674 8.6714 8.6714 8.8080 8.8080 8.8460 8.8460 9.1888 9.1888 9.4624 9.4624 10.0599 10.0599 10.0937 10.0937 10.2823 10.2823 10.7717 10.7717 10.8322 10.8322 10.9379 10.9379 11.0581 11.0581 11.2744 11.2744 11.4026 11.4026 11.4875 11.4875 11.7163 11.7163 11.7713 11.7713 12.5621 12.5621 12.6369 12.6369 12.9354 12.9354 13.0166 13.0166 13.1615 13.1615 13.4770 13.4770 13.6942 13.6942 13.9338 13.9338 14.1895 14.1895 14.2373 14.2373 14.3583 14.3583 14.4384 14.4384 14.6191 14.6191 14.6731 14.6731 14.8991 14.8991 15.2013 15.2013 15.5580 15.5580 18.9808 18.9808 20.2278 20.2278 20.3455 20.3455 20.7806 20.7806 21.4597 21.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3018 ( 4383 PWs) bands (ev): 3.6740 3.6740 5.9078 5.9078 6.6718 6.6718 8.6965 8.6997 8.8343 8.8343 8.9909 8.9977 8.9977 9.0191 9.2131 9.2131 9.4067 9.4067 10.0428 10.0867 10.1932 10.1932 10.3500 10.3500 10.5310 10.6011 10.6011 10.6362 10.7318 10.8239 10.8239 10.9052 10.9163 10.9163 11.2042 11.2042 11.2334 11.4340 11.9165 12.0549 12.0549 12.1381 12.2142 12.2142 12.9035 12.9035 13.0253 13.0826 13.0971 13.0971 13.1581 13.2063 13.4823 13.4823 13.8549 13.8549 13.9030 13.9030 14.1333 14.1333 14.2420 14.3708 14.4239 14.4239 14.5092 14.5705 14.5705 14.6754 14.7823 14.7823 15.0966 15.1373 15.1373 15.2946 15.2946 15.3162 18.4518 18.4518 19.4533 19.4533 20.1780 20.2625 20.4154 20.4154 21.0339 21.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6037 ( 4412 PWs) bands (ev): 4.6133 4.6133 6.1251 6.1251 6.5922 6.5922 8.6540 8.6540 9.0227 9.0227 9.0473 9.0591 9.1077 9.1223 9.1916 9.1916 9.3178 9.3178 9.8453 9.8649 10.2718 10.2718 10.4595 10.4595 10.5732 10.5732 10.7521 10.7521 10.8545 10.8580 11.0154 11.1590 11.1590 11.1931 11.2020 11.2020 11.3788 11.4607 11.7025 11.7025 11.8517 11.8517 12.0743 12.3963 12.5457 12.5457 13.2174 13.2174 13.3237 13.3242 13.3242 13.3966 13.5212 13.5405 13.5662 13.5662 13.7853 13.7853 13.9335 13.9335 13.9960 14.1002 14.1764 14.1764 14.6611 14.7970 14.8783 14.8783 15.2194 15.3138 15.3138 15.6653 15.8717 15.8717 16.0467 16.0467 17.9292 17.9292 18.0822 18.0822 18.4286 18.5317 18.6350 18.7152 18.7673 18.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3449 0.3449 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 0.0000-0.9055 ( 4430 PWs) bands (ev): 5.7160 5.7160 5.7647 5.7647 6.5525 6.5525 8.2804 8.2804 8.7023 8.7023 9.0152 9.0152 9.1417 9.1417 9.2083 9.2083 9.2248 9.2248 9.8495 9.8495 10.3060 10.3060 10.3898 10.3898 10.7373 10.7373 10.8237 10.8237 10.9633 10.9633 11.0659 11.0659 11.5580 11.5580 11.5830 11.5830 11.9285 11.9285 12.1068 12.1068 12.2106 12.2106 12.4907 12.4907 12.5343 12.5343 12.8140 12.8140 13.0441 13.0441 13.1318 13.1318 13.3372 13.3372 13.3864 13.3864 13.6769 13.6769 13.7454 13.7454 13.7992 13.7992 14.1070 14.1070 14.7693 14.7693 15.0900 15.0900 15.7266 15.7266 15.8868 15.8868 16.2407 16.2407 16.4363 16.4363 17.3107 17.3107 17.4400 17.4400 17.5444 17.5444 17.6137 17.6137 17.8655 17.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1479 0.1479 0.0000 0.0000 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 ( 4413 PWs) bands (ev): 3.6409 3.6412 5.5422 5.5468 6.2409 6.2468 7.9913 7.9969 8.2614 8.2803 8.8592 8.8922 9.1961 9.2855 9.3453 9.4524 9.5931 9.6216 10.0984 10.1338 10.1798 10.1843 10.3346 10.3656 10.5835 10.5860 10.8213 10.8348 11.0458 11.1285 11.1567 11.2149 11.2910 11.3343 11.4518 11.5010 11.6229 11.7558 11.8887 11.9753 12.0391 12.0902 12.4401 12.5622 12.6106 12.6686 12.7766 12.8580 12.8957 12.9647 13.1146 13.1885 13.3420 13.3754 13.7018 13.7202 13.8465 13.8592 13.9753 14.0360 14.1332 14.1363 14.2005 14.2126 14.2138 14.2773 14.5625 14.6023 14.7724 14.8230 15.0821 15.1127 15.8949 15.8978 16.8240 16.8288 18.4552 18.5545 18.8878 19.1033 20.0371 20.0730 20.4419 20.4455 20.6977 20.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0873 0.0717 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 0.3018 ( 4399 PWs) bands (ev): 3.9637 3.9642 5.7120 5.7163 6.3106 6.3155 8.1537 8.2084 8.4795 8.4849 8.9301 8.9793 9.0510 9.2119 9.5354 9.5865 9.6451 9.6749 10.1480 10.1896 10.2511 10.2640 10.3779 10.4436 10.4565 10.5132 10.6211 10.6583 10.6908 10.7379 10.9229 11.0204 11.1435 11.2130 11.2669 11.4006 11.5010 11.5770 11.7493 11.8744 12.0029 12.2086 12.3661 12.4558 12.7164 12.7954 12.9363 13.0168 13.0559 13.0982 13.1577 13.2337 13.4157 13.4610 13.6661 13.7255 13.7746 13.8346 13.9077 13.9716 14.0334 14.1674 14.2009 14.3628 14.4758 14.4901 14.6370 14.8224 15.0429 15.1629 15.4051 15.5753 15.9608 16.0154 16.2499 16.3570 18.3856 18.4715 18.6347 18.6470 19.1117 19.2362 19.4847 19.5508 20.1819 20.2485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0000 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 0.6037 ( 4417 PWs) bands (ev): 4.8323 4.8338 6.0494 6.0506 6.4159 6.4186 8.0708 8.1263 8.7600 8.8243 8.8942 9.0341 9.2385 9.2960 9.3859 9.4971 9.6542 9.7422 9.9489 9.9935 10.2004 10.2536 10.5275 10.5867 10.6149 10.6756 10.7030 10.7682 10.8733 10.9328 10.9751 10.9974 11.0550 11.0928 11.2651 11.3030 11.3593 11.4294 11.5513 11.6874 11.8597 11.9667 12.2970 12.3832 12.5825 12.7471 13.0071 13.0883 13.1575 13.2366 13.2477 13.3502 13.4370 13.5060 13.5508 13.5602 13.7000 13.7408 13.7844 13.9065 13.9840 14.1479 14.2102 14.3736 14.5804 14.7999 14.8721 14.8958 14.9571 15.0573 15.4700 15.6913 16.3976 16.6002 16.9027 17.0840 17.4778 17.6292 17.7538 17.8331 17.9582 17.9822 18.9895 19.0548 19.3728 19.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2887-0.9055 ( 4412 PWs) bands (ev): 5.7056 5.7057 5.9617 5.9645 6.4582 6.4612 7.9535 7.9593 8.2806 8.2860 8.9190 8.9445 9.4369 9.4439 9.5316 9.5450 9.6645 9.6998 9.7985 9.8955 10.2020 10.4175 10.6149 10.6420 10.6771 10.6823 10.7649 10.7914 10.9320 10.9406 11.0641 11.1499 11.3746 11.3850 11.5520 11.5720 11.7721 11.7914 11.8056 11.8798 11.9243 12.0184 12.4471 12.4879 12.5639 12.6148 12.7783 12.8558 12.9977 13.0898 13.1295 13.1550 13.2852 13.3006 13.4009 13.4661 13.4762 13.5345 13.6162 13.8245 13.8465 13.9897 14.0357 14.0886 14.6649 14.8153 14.9693 15.0254 15.0916 15.1164 15.2862 15.2904 16.6089 16.6565 17.0008 17.0025 17.5280 17.5605 17.9037 17.9089 18.1231 18.1361 18.3077 18.4681 18.5682 18.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4416 PWs) bands (ev): 4.2623 4.2623 4.8679 4.8679 5.9464 5.9464 7.7085 7.7085 8.2989 8.2989 8.6206 8.6206 9.3779 9.3779 9.5483 9.5483 9.8891 9.8891 10.0654 10.0654 10.2822 10.2822 10.3132 10.3132 10.5848 10.5848 10.9032 10.9032 11.0200 11.0200 11.3181 11.3181 11.4211 11.4211 11.6528 11.6528 11.7048 11.7048 12.0297 12.0297 12.2019 12.2019 12.4728 12.4728 12.6738 12.6738 12.8302 12.8302 12.9522 12.9522 13.0496 13.0496 13.2653 13.2653 13.5548 13.5548 13.7147 13.7147 13.8435 13.8435 14.1043 14.1043 14.2810 14.2810 14.5280 14.5280 14.6165 14.6165 15.1007 15.1007 15.3416 15.3416 16.7128 16.7128 17.5286 17.5286 17.9882 17.9882 18.5051 18.5051 18.8752 18.8752 19.5292 19.5292 20.8273 20.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3018 ( 4426 PWs) bands (ev): 4.5213 4.5231 5.1456 5.1457 6.0536 6.0554 7.8687 7.9179 8.5249 8.5417 8.6466 8.6866 9.0345 9.2577 9.7800 9.8819 9.9224 9.9475 10.0396 10.1912 10.2061 10.2600 10.3406 10.4315 10.4946 10.5152 10.6714 10.6932 10.7952 10.7988 11.0573 11.0596 11.1797 11.2901 11.3225 11.4959 11.5132 11.6161 11.8570 11.9064 12.1220 12.3815 12.4013 12.5269 12.6822 12.7270 12.9158 13.0037 13.0078 13.0688 13.1426 13.2648 13.4085 13.4133 13.4505 13.5160 13.6352 13.6405 13.8709 13.9274 14.0579 14.1433 14.2900 14.3464 14.5094 14.5245 14.5601 14.6243 15.6338 15.7539 15.8594 16.2224 17.0355 17.2030 17.3064 17.3633 17.3996 17.5267 17.7681 17.8965 18.3356 18.3798 18.9417 19.0372 19.2000 19.3748 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 0.9997 0.5647 0.0000 0.0000 0.0000 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 0.6037 ( 4422 PWs) bands (ev): 5.1749 5.1818 5.8567 5.8594 6.2362 6.2456 7.6645 7.7204 8.7692 8.8062 8.8867 8.9299 9.2196 9.2598 9.4019 9.5793 10.0809 10.1342 10.1386 10.1623 10.3957 10.4398 10.5228 10.5381 10.5878 10.5975 10.6425 10.6749 10.7553 10.7758 10.9205 11.0137 11.0320 11.0512 11.1639 11.3473 11.3856 11.5658 11.5806 11.7321 11.7489 12.0795 12.2698 12.3052 12.5020 12.6403 12.9226 13.0524 13.1629 13.2124 13.2523 13.3611 13.4229 13.4571 13.4859 13.5080 13.5853 13.7051 13.8718 13.9373 14.1885 14.1986 14.3671 14.5026 14.5135 14.5874 14.7182 14.7272 15.2516 15.2551 15.4216 15.4589 17.0605 17.2183 17.2905 17.5628 17.6057 17.6149 17.6604 18.0146 18.2464 18.3376 18.4480 18.5047 19.3131 19.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.9055 ( 4416 PWs) bands (ev): 5.6939 5.6939 6.2478 6.2478 6.4015 6.4015 7.3668 7.3668 8.4335 8.4335 8.6933 8.6933 9.5682 9.5682 9.7252 9.7252 10.0945 10.0945 10.2796 10.2796 10.4423 10.4423 10.6354 10.6354 10.6887 10.6887 10.7931 10.7931 11.0365 11.0365 11.0433 11.0433 11.0678 11.0678 11.2700 11.2700 11.4736 11.4736 11.5735 11.5735 11.8350 11.8350 12.2656 12.2656 12.5979 12.5979 12.8203 12.8203 13.0726 13.0726 13.1856 13.1856 13.2829 13.2829 13.4701 13.4701 13.4942 13.4942 13.7281 13.7281 14.0267 14.0267 14.4932 14.4932 14.5702 14.5702 14.6910 14.6910 14.8275 14.8275 15.1280 15.1280 16.8049 16.8049 17.0723 17.0723 18.1342 18.1342 18.4410 18.4410 18.5465 18.5465 19.1270 19.1270 19.4256 19.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4429 PWs) bands (ev): 4.1749 4.1749 5.2073 5.2073 5.6046 5.6046 7.9429 7.9429 8.1978 8.1978 8.4905 8.4905 9.4001 9.4001 9.7149 9.7149 9.7712 9.7712 10.0632 10.0632 10.3065 10.3065 10.3303 10.3303 10.5961 10.5961 10.9895 10.9895 11.1097 11.1097 11.2362 11.2362 11.4319 11.4319 11.5390 11.5390 11.6493 11.6493 12.1324 12.1324 12.3059 12.3059 12.4075 12.4075 12.5499 12.5499 12.7365 12.7365 13.0275 13.0275 13.1593 13.1593 13.2625 13.2625 13.5424 13.5424 13.6930 13.6930 13.8578 13.8578 14.1358 14.1358 14.2718 14.2718 14.5154 14.5154 14.6518 14.6518 14.8109 14.8109 15.2010 15.2010 16.9034 16.9034 17.7619 17.7619 18.1154 18.1154 18.4737 18.4737 19.5063 19.5063 19.7133 19.7133 20.0474 20.0474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3018 ( 4421 PWs) bands (ev): 4.4509 4.4513 5.4271 5.4293 5.7889 5.7905 8.0480 8.0866 8.3500 8.3561 8.6125 8.6308 9.1685 9.2595 9.8204 9.8387 9.9434 9.9447 10.0982 10.1192 10.2359 10.2498 10.3246 10.3895 10.5377 10.5844 10.7419 10.7888 10.8494 10.8614 11.0110 11.0915 11.1661 11.1887 11.3653 11.3959 11.5239 11.5243 11.9476 11.9938 12.1482 12.2083 12.4126 12.4720 12.7351 12.7441 12.8915 12.9893 13.0389 13.0839 13.2280 13.2673 13.2802 13.4164 13.4685 13.4906 13.6248 13.7544 13.7739 13.8401 14.0503 14.1898 14.3533 14.3654 14.4426 14.4931 14.8840 14.8895 15.2039 15.2157 15.7675 15.8536 16.9198 16.9496 17.3625 17.4035 18.0129 18.0135 18.0843 18.1393 18.3678 18.4398 18.9634 18.9804 19.7022 19.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.6655 0.0000 0.0000 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 0.6037 ( 4431 PWs) bands (ev): 5.1504 5.1531 5.9542 5.9572 6.1784 6.1785 7.7310 7.7560 8.6039 8.6328 8.7191 8.7517 9.4165 9.4518 9.7109 9.7468 9.9451 9.9872 10.1304 10.1920 10.3255 10.3807 10.5164 10.5532 10.6210 10.6517 10.6934 10.7555 10.8490 10.8533 10.9435 10.9525 11.0073 11.0297 11.1997 11.2235 11.3120 11.3838 11.5946 11.6497 11.9251 11.9399 12.2836 12.3444 12.5466 12.7428 13.0210 13.0266 13.1320 13.2190 13.2970 13.3491 13.4187 13.4465 13.5280 13.5353 13.6076 13.6889 13.7355 13.8102 14.2277 14.2522 14.3250 14.4115 14.5727 14.5757 14.8030 14.9099 15.2163 15.2756 15.3617 15.4738 16.8704 16.8927 16.9440 17.0206 17.5827 17.6539 18.2399 18.2684 18.3263 18.4799 19.0631 19.1590 19.1662 19.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4330-0.9055 ( 4430 PWs) bands (ev): 5.6935 5.6935 6.2587 6.2587 6.3803 6.3803 7.3848 7.3848 8.4211 8.4211 8.7224 8.7224 9.6639 9.6639 9.8211 9.8211 9.9479 9.9479 10.1260 10.1260 10.4314 10.4314 10.5481 10.5481 10.7018 10.7018 10.7684 10.7684 10.9263 10.9263 11.0213 11.0213 11.2814 11.2814 11.3910 11.3910 11.4793 11.4793 11.5683 11.5683 11.8435 11.8435 12.2199 12.2199 12.6368 12.6368 12.8927 12.8927 13.0766 13.0766 13.1921 13.1921 13.3190 13.3190 13.4181 13.4181 13.5133 13.5133 13.6910 13.6910 13.9916 13.9916 14.3235 14.3235 14.6557 14.6557 14.7328 14.7328 14.8755 14.8755 15.1231 15.1231 17.0221 17.0221 17.4363 17.4363 17.6627 17.6627 17.7377 17.7377 18.4771 18.4771 19.1304 19.1304 19.7116 19.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 15.8630 ev ! total energy = -425.64768774 Ry Harris-Foulkes estimate = -425.64768775 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 81.40833790 Ry hartree contribution = 37.10583812 Ry xc contribution = -161.32332389 Ry ewald contribution = -382.83834531 Ry smearing contrib. (-TS) = -0.00019456 Ry convergence has been achieved in 10 iterations Writing output data file SiPt2.save init_run : 7.36s CPU 3.91s WALL ( 1 calls) electrons : 141.86s CPU 83.11s WALL ( 1 calls) Called by init_run: wfcinit : 5.84s CPU 3.04s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 114.37s CPU 68.44s WALL ( 11 calls) sum_band : 22.07s CPU 11.87s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.21s CPU 0.11s WALL ( 11 calls) newd : 5.40s CPU 2.79s WALL ( 11 calls) mix_rho : 0.17s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.09s WALL ( 368 calls) cegterg : 111.98s CPU 67.18s WALL ( 176 calls) Called by sum_band: sum_band:bec : 5.98s CPU 3.01s WALL ( 176 calls) addusdens : 1.18s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 80.64s CPU 46.22s WALL ( 763 calls) s_psi : 5.95s CPU 3.25s WALL ( 763 calls) g_psi : 0.02s CPU 0.02s WALL ( 571 calls) cdiaghg : 24.06s CPU 16.39s WALL ( 731 calls) cegterg:over : 3.03s CPU 1.84s WALL ( 571 calls) cegterg:upda : 1.60s CPU 0.94s WALL ( 571 calls) cegterg:last : 0.42s CPU 0.34s WALL ( 183 calls) cdiaghg:chol : 1.04s CPU 0.74s WALL ( 731 calls) cdiaghg:inve : 0.67s CPU 0.47s WALL ( 731 calls) cdiaghg:para : 1.40s CPU 0.99s WALL ( 1462 calls) Called by h_psi: h_psi:vloc : 67.60s CPU 39.04s WALL ( 763 calls) h_psi:vnl : 13.00s CPU 7.15s WALL ( 763 calls) add_vuspsi : 8.11s CPU 4.45s WALL ( 763 calls) General routines calbec : 6.63s CPU 3.63s WALL ( 939 calls) fft : 0.59s CPU 0.33s WALL ( 335 calls) ffts : 0.14s CPU 0.07s WALL ( 88 calls) fftw : 77.14s CPU 44.21s WALL ( 209636 calls) interpolate : 0.24s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 49.68s CPU 28.60s WALL ( 210059 calls) PWSCF : 2m33.24s CPU 1m39.00s WALL This run was terminated on: 6:46:23 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=