Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:54 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 72 processors 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 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: one sub-group per k-point group (pool) 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 50 20 5 3142 804 115 Max 51 21 6 3149 821 124 Sum 3655 1471 409 226423 58549 8635 bravais-lattice index = 14 lattice parameter (alat) = 8.0489 a.u. unit-cell volume = 1488.0178 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 8.048910 celldm(2)= 1.634541 celldm(3)= 1.745827 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.634541 0.000000 ) a(3) = ( 0.000000 0.000000 1.745827 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.611793 -0.000000 ) b(3) = ( 0.000000 0.000000 0.572795 ) 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 PseudoPot. # 3 for Y read from file: /users/gautes/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 Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8172704 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8729134 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8172704 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8729134 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8172704 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8729134 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8172704 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8729134 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1909315), wk = 0.0444444 k( 3) = ( 0.0000000 0.2039309 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2039309 0.1909315), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1909315), wk = 0.0888889 k( 7) = ( 0.2000000 0.2039309 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2039309 0.1909315), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1909315), wk = 0.0888889 k( 11) = ( 0.4000000 0.2039309 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2039309 0.1909315), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 226423 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 58549 G-vectors FFT dimensions: ( 36, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 228, 120) NL pseudopotentials 0.71 Mb ( 114, 408) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3147) G-vector shells 0.01 Mb ( 1586) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 228, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 99.98082, renormalised to 100.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 70.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 16.6 secs total energy = -640.79700672 Ry Harris-Foulkes estimate = -641.63105693 Ry estimated scf accuracy < 1.12881248 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.5 secs total energy = -640.86768533 Ry Harris-Foulkes estimate = -642.20812192 Ry estimated scf accuracy < 3.25022837 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.2 secs total energy = -641.39334054 Ry Harris-Foulkes estimate = -641.40383776 Ry estimated scf accuracy < 0.01963710 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 7.8 total cpu time spent up to now is 47.3 secs total energy = -641.42083602 Ry Harris-Foulkes estimate = -641.42798425 Ry estimated scf accuracy < 0.01655044 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 3.6 total cpu time spent up to now is 55.4 secs total energy = -641.42290550 Ry Harris-Foulkes estimate = -641.42364359 Ry estimated scf accuracy < 0.00170400 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 8.4 total cpu time spent up to now is 68.5 secs total energy = -641.42337729 Ry Harris-Foulkes estimate = -641.42342737 Ry estimated scf accuracy < 0.00013449 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.7 secs total energy = -641.42341446 Ry Harris-Foulkes estimate = -641.42341561 Ry estimated scf accuracy < 0.00000303 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 4.2 total cpu time spent up to now is 86.5 secs total energy = -641.42341629 Ry Harris-Foulkes estimate = -641.42341676 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 92.8 secs total energy = -641.42341655 Ry Harris-Foulkes estimate = -641.42341657 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-11, avg # of iterations = 2.9 total cpu time spent up to now is 99.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7331 PWs) bands (ev): -28.7714 -28.7714 -28.7507 -28.7507 -28.7451 -28.7451 -28.7260 -28.7260 -9.8830 -9.8830 -9.8367 -9.8367 -9.8150 -9.8150 -9.7323 -9.7323 -8.5417 -8.5417 -8.5074 -8.5074 -8.4772 -8.4772 -8.3991 -8.3991 -8.3133 -8.3133 -8.2861 -8.2861 -8.2812 -8.2812 -8.2711 -8.2711 3.0035 3.0035 4.4717 4.4717 4.8862 4.8862 4.9122 4.9122 7.5574 7.5574 7.7630 7.7630 8.0734 8.0734 8.2781 8.2781 8.3632 8.3632 8.4752 8.4752 8.6721 8.6721 8.7316 8.7316 8.8197 8.8197 9.0522 9.0522 9.0826 9.0826 9.2166 9.2166 9.4091 9.4091 9.4375 9.4375 9.6449 9.6449 9.9169 9.9169 9.9293 9.9293 10.1262 10.1262 10.2989 10.2989 10.5420 10.5420 10.6547 10.6547 10.9529 10.9529 10.9566 10.9566 12.1487 12.1487 12.3498 12.3498 12.6539 12.6539 12.6747 12.6747 12.8078 12.8078 13.6822 13.6822 13.8466 13.8466 14.3370 14.3370 14.3627 14.3627 15.2032 15.2032 15.5116 15.5116 15.6074 15.6074 15.7327 15.7327 15.8912 15.8912 15.9723 15.9723 16.1269 16.1269 16.5227 16.5227 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1909 ( 7350 PWs) bands (ev): -28.7681 -28.7681 -28.7595 -28.7595 -28.7367 -28.7367 -28.7289 -28.7289 -9.8760 -9.8760 -9.8575 -9.8575 -9.7846 -9.7846 -9.7479 -9.7479 -8.5346 -8.5346 -8.5190 -8.5190 -8.4516 -8.4516 -8.4120 -8.4120 -8.3116 -8.3116 -8.2938 -8.2938 -8.2819 -8.2819 -8.2762 -8.2762 3.3065 3.3065 4.0180 4.0180 4.8932 4.8932 4.9099 4.9099 7.8050 7.8050 7.8913 7.8913 8.0320 8.0320 8.2703 8.2703 8.3423 8.3423 8.4176 8.4176 8.5169 8.5169 8.5991 8.5991 8.8955 8.8955 8.9899 8.9899 9.0848 9.0848 9.1276 9.1276 9.3954 9.3954 9.5434 9.5434 9.6899 9.6899 9.8328 9.8328 9.9989 9.9989 10.0728 10.0728 10.3636 10.3636 10.5636 10.5636 10.6500 10.6500 11.1381 11.1381 11.4901 11.4901 12.0053 12.0053 12.3591 12.3591 12.5335 12.5335 12.7212 12.7212 13.1845 13.1845 13.4673 13.4673 13.6293 13.6293 13.9558 13.9558 14.2909 14.2909 14.5526 14.5526 14.8772 14.8772 15.3430 15.3430 15.4559 15.4559 15.7668 15.7668 16.0653 16.0653 16.4061 16.4061 16.4521 16.4521 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 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039-0.0000 ( 7332 PWs) bands (ev): -28.7648 -28.7648 -28.7517 -28.7517 -28.7446 -28.7446 -28.7322 -28.7322 -9.8633 -9.8633 -9.8304 -9.8304 -9.8064 -9.8064 -9.7553 -9.7553 -8.5050 -8.5050 -8.4855 -8.4855 -8.4446 -8.4446 -8.4068 -8.4068 -8.3461 -8.3461 -8.3340 -8.3340 -8.2985 -8.2985 -8.2777 -8.2777 3.3325 3.3325 4.0690 4.0690 4.8833 4.8833 4.9108 4.9108 7.6290 7.6290 7.8762 7.8762 8.0008 8.0008 8.0974 8.0974 8.3440 8.3440 8.4419 8.4419 8.5707 8.5707 8.6694 8.6694 8.7425 8.7425 8.9676 8.9676 9.0437 9.0437 9.1667 9.1667 9.3538 9.3538 9.5490 9.5490 9.8367 9.8367 9.8882 9.8882 9.9971 9.9971 10.0731 10.0731 10.4326 10.4326 10.5304 10.5304 10.6900 10.6900 10.7504 10.7504 11.5606 11.5606 11.9703 11.9703 12.2062 12.2062 12.7343 12.7343 13.4357 13.4357 13.6083 13.6083 13.9114 13.9114 13.9699 13.9699 14.1456 14.1456 14.3803 14.3803 14.7766 14.7766 14.8792 14.8792 14.9906 14.9906 15.7096 15.7096 15.8348 15.8348 16.0774 16.0774 16.2047 16.2047 16.2561 16.2561 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 0.8083 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 0.1909 ( 7359 PWs) bands (ev): -28.7625 -28.7625 -28.7566 -28.7566 -28.7398 -28.7398 -28.7344 -28.7344 -9.8565 -9.8565 -9.8416 -9.8416 -9.7902 -9.7902 -9.7662 -9.7662 -8.4967 -8.4967 -8.4852 -8.4852 -8.4346 -8.4346 -8.4117 -8.4117 -8.3483 -8.3483 -8.3451 -8.3451 -8.2945 -8.2945 -8.2851 -8.2851 3.5738 3.5738 4.0020 4.0020 4.7152 4.7152 4.8062 4.8062 7.7382 7.7382 7.8573 7.8573 7.9168 7.9168 7.9560 7.9560 8.3253 8.3253 8.4589 8.4589 8.5000 8.5000 8.5805 8.5805 8.8371 8.8371 8.9059 8.9059 9.0619 9.0619 9.0916 9.0916 9.4822 9.4822 9.5928 9.5928 9.8727 9.8727 9.9854 9.9854 10.0855 10.0855 10.1939 10.1939 10.4257 10.4257 10.5935 10.5935 10.8108 10.8108 11.3112 11.3112 11.5393 11.5393 12.0216 12.0216 12.4244 12.4244 12.5439 12.5439 12.7571 12.7571 13.0300 13.0300 13.6174 13.6174 13.9691 13.9691 14.1601 14.1601 14.3474 14.3474 14.4892 14.4892 14.7604 14.7604 15.3993 15.3993 15.5461 15.5461 15.6297 15.6297 15.7039 15.7039 16.3316 16.3316 16.6182 16.6182 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7335 PWs) bands (ev): -28.7684 -28.7684 -28.7517 -28.7517 -28.7426 -28.7426 -28.7271 -28.7271 -9.8809 -9.8809 -9.8431 -9.8431 -9.8129 -9.8129 -9.7467 -9.7467 -8.5374 -8.5374 -8.5260 -8.5260 -8.4545 -8.4545 -8.4087 -8.4087 -8.3352 -8.3352 -8.3222 -8.3222 -8.2794 -8.2794 -8.2698 -8.2698 3.3773 3.3773 4.6654 4.6654 4.9679 4.9679 5.0749 5.0749 7.6620 7.6620 7.8065 7.8065 7.9324 7.9324 8.0817 8.0817 8.4101 8.4101 8.4878 8.4878 8.5801 8.5801 8.8251 8.8251 8.9680 8.9680 8.9977 8.9977 9.1772 9.1772 9.2170 9.2170 9.4175 9.4175 9.5576 9.5576 9.7376 9.7376 9.9172 9.9172 10.0485 10.0485 10.2220 10.2220 10.3898 10.3898 10.4626 10.4626 10.6479 10.6479 10.7940 10.7940 11.1328 11.1328 11.5760 11.5760 11.7461 11.7461 12.2546 12.2546 12.4695 12.4695 12.7364 12.7364 12.9860 12.9860 13.4530 13.4530 14.0057 14.0057 14.3079 14.3079 14.4146 14.4146 14.5342 14.5342 15.4201 15.4201 15.8057 15.8057 16.1322 16.1322 16.2477 16.2477 16.4518 16.4518 16.5451 16.5451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5424 0.5424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1909 ( 7345 PWs) bands (ev): -28.7655 -28.7655 -28.7582 -28.7582 -28.7364 -28.7364 -28.7296 -28.7296 -9.8749 -9.8749 -9.8587 -9.8587 -9.7903 -9.7903 -9.7599 -9.7599 -8.5331 -8.5331 -8.5264 -8.5264 -8.4462 -8.4462 -8.4211 -8.4211 -8.3326 -8.3326 -8.3215 -8.3215 -8.2803 -8.2803 -8.2732 -8.2732 3.6491 3.6491 4.2771 4.2771 4.9879 4.9879 5.0451 5.0451 7.8092 7.8092 7.8769 7.8769 7.9943 7.9943 8.0576 8.0576 8.4055 8.4055 8.4926 8.4926 8.5329 8.5329 8.7405 8.7405 8.8780 8.8780 8.9674 8.9674 9.1008 9.1008 9.2292 9.2292 9.3342 9.3342 9.5943 9.5943 9.7805 9.7805 9.8710 9.8710 10.0431 10.0431 10.1837 10.1837 10.3462 10.3462 10.4919 10.4919 10.8811 10.8811 11.2337 11.2337 11.4084 11.4084 11.6162 11.6162 11.7572 11.7572 11.9188 11.9188 12.4878 12.4878 12.7821 12.7821 12.9322 12.9322 13.2648 13.2648 13.5970 13.5970 13.7988 13.7988 14.5744 14.5744 14.8616 14.8616 15.0695 15.0695 15.9489 15.9489 15.9865 15.9865 16.1508 16.1508 16.4046 16.4046 16.4763 16.4763 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2039-0.0000 ( 7326 PWs) bands (ev): -28.7620 -28.7620 -28.7490 -28.7490 -28.7456 -28.7456 -28.7333 -28.7333 -9.8614 -9.8614 -9.8285 -9.8285 -9.8146 -9.8146 -9.7678 -9.7678 -8.4992 -8.4992 -8.4947 -8.4947 -8.4308 -8.4308 -8.4216 -8.4216 -8.3650 -8.3650 -8.3324 -8.3324 -8.3191 -8.3191 -8.2906 -8.2906 3.6633 3.6633 4.2914 4.2914 5.0384 5.0384 5.0787 5.0787 7.6085 7.6085 7.7387 7.7387 7.9616 7.9616 8.1066 8.1066 8.3608 8.3608 8.4777 8.4777 8.5325 8.5325 8.7181 8.7181 8.8186 8.8186 8.9691 8.9691 9.1165 9.1165 9.2461 9.2461 9.4265 9.4265 9.5751 9.5751 9.7449 9.7449 9.9546 9.9546 10.0645 10.0645 10.2378 10.2378 10.3960 10.3960 10.4648 10.4648 10.6007 10.6007 10.9407 10.9407 11.5186 11.5186 11.5677 11.5677 11.9917 11.9917 12.4233 12.4233 12.5356 12.5356 12.9283 12.9283 13.3473 13.3473 13.4569 13.4569 13.9920 13.9920 14.2434 14.2434 14.2883 14.2883 14.4984 14.4984 15.0463 15.0463 15.4805 15.4805 16.1006 16.1006 16.1561 16.1561 16.2757 16.2757 16.4039 16.4039 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 0.9996 0.9996 0.4701 0.4701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2039 0.1909 ( 7349 PWs) bands (ev): -28.7599 -28.7599 -28.7545 -28.7545 -28.7403 -28.7403 -28.7352 -28.7352 -9.8556 -9.8556 -9.8415 -9.8415 -9.7982 -9.7982 -9.7771 -9.7771 -8.4959 -8.4959 -8.4926 -8.4926 -8.4298 -8.4298 -8.4221 -8.4221 -8.3615 -8.3615 -8.3497 -8.3497 -8.3069 -8.3069 -8.2959 -8.2959 3.8743 3.8743 4.2361 4.2361 4.8963 4.8963 4.9759 4.9759 7.6704 7.6704 7.7282 7.7282 7.8859 7.8859 7.9741 7.9741 8.3857 8.3857 8.4616 8.4616 8.6080 8.6080 8.7184 8.7184 8.8262 8.8262 8.9253 8.9253 9.1564 9.1564 9.2498 9.2498 9.4896 9.4896 9.5996 9.5996 9.8066 9.8066 10.0116 10.0116 10.1547 10.1547 10.2835 10.2835 10.4203 10.4203 10.5161 10.5161 10.7773 10.7773 10.8970 10.8970 11.2314 11.2314 11.7295 11.7295 12.1359 12.1359 12.2312 12.2312 12.4305 12.4305 12.7921 12.7921 13.0769 13.0769 13.3748 13.3748 13.9319 13.9319 14.3449 14.3449 14.4548 14.4548 14.6808 14.6808 15.1118 15.1118 15.3967 15.3967 15.6633 15.6633 16.1919 16.1919 16.3375 16.3375 16.6415 16.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 7325 PWs) bands (ev): -28.7617 -28.7617 -28.7553 -28.7553 -28.7366 -28.7366 -28.7307 -28.7307 -9.8733 -9.8733 -9.8586 -9.8586 -9.8028 -9.8028 -9.7779 -9.7779 -8.5394 -8.5394 -8.5362 -8.5362 -8.4227 -8.4227 -8.4080 -8.4080 -8.3836 -8.3836 -8.3738 -8.3738 -8.2804 -8.2804 -8.2763 -8.2763 4.3119 4.3119 5.0430 5.0430 5.1006 5.1006 5.1238 5.1238 7.4499 7.4499 7.6854 7.6854 7.9342 7.9342 8.0166 8.0166 8.4607 8.4607 8.4975 8.4975 8.6910 8.6910 8.9037 8.9037 8.9250 8.9250 9.0661 9.0661 9.2220 9.2220 9.4131 9.4131 9.5261 9.5261 9.7129 9.7129 9.8556 9.8556 9.9444 9.9444 10.1114 10.1114 10.1276 10.1276 10.2325 10.2325 10.4298 10.4298 10.4635 10.4635 10.6798 10.6798 11.0647 11.0647 11.1871 11.1871 11.2765 11.2765 11.9301 11.9301 12.0347 12.0347 12.3897 12.3897 12.5731 12.5731 12.7070 12.7070 13.0925 13.0925 13.2247 13.2247 14.5368 14.5368 14.8814 14.8814 15.2156 15.2156 15.5735 15.5735 16.0466 16.0466 16.1540 16.1540 16.3013 16.3013 16.4168 16.4168 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 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 = 0.4000-0.0000 0.1909 ( 7310 PWs) bands (ev): -28.7603 -28.7603 -28.7572 -28.7572 -28.7348 -28.7348 -28.7320 -28.7320 -9.8703 -9.8703 -9.8631 -9.8631 -9.7965 -9.7965 -9.7842 -9.7842 -8.5354 -8.5354 -8.5339 -8.5339 -8.4393 -8.4393 -8.4330 -8.4330 -8.3631 -8.3631 -8.3573 -8.3573 -8.2800 -8.2800 -8.2762 -8.2762 4.4877 4.4877 4.8522 4.8522 5.1037 5.1037 5.1119 5.1119 7.3833 7.3833 7.4984 7.4984 8.0390 8.0390 8.1061 8.1061 8.3588 8.3588 8.5836 8.5836 8.6698 8.6698 8.8945 8.8945 9.0385 9.0385 9.0679 9.0679 9.2690 9.2690 9.3018 9.3018 9.5696 9.5696 9.6480 9.6480 9.7616 9.7616 9.9178 9.9178 10.0909 10.0909 10.1781 10.1781 10.3043 10.3043 10.4312 10.4312 10.6118 10.6118 10.7817 10.7817 11.0067 11.0067 11.2123 11.2123 11.5077 11.5077 11.9823 11.9823 12.1218 12.1218 12.3437 12.3437 12.4247 12.4247 12.5785 12.5785 12.9843 12.9843 13.2116 13.2116 14.3873 14.3873 14.5873 14.5873 15.1182 15.1182 15.4432 15.4432 16.2080 16.2080 16.3705 16.3705 16.5220 16.5220 16.7545 16.7545 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 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 = 0.4000 0.2039-0.0000 ( 7337 PWs) bands (ev): -28.7554 -28.7554 -28.7491 -28.7491 -28.7429 -28.7429 -28.7369 -28.7369 -9.8531 -9.8531 -9.8358 -9.8358 -9.8173 -9.8173 -9.7952 -9.7952 -8.5026 -8.5026 -8.4944 -8.4944 -8.4350 -8.4350 -8.4114 -8.4114 -8.3936 -8.3936 -8.3647 -8.3647 -8.3247 -8.3247 -8.3131 -8.3131 4.4796 4.4796 4.8186 4.8186 5.1477 5.1477 5.1855 5.1855 7.5606 7.5606 7.6011 7.6011 7.6521 7.6521 8.0052 8.0052 8.5489 8.5489 8.5919 8.5919 8.6805 8.6805 8.7966 8.7966 8.8814 8.8814 9.1471 9.1471 9.2400 9.2400 9.2954 9.2954 9.6019 9.6019 9.6568 9.6568 9.8182 9.8182 9.9142 9.9142 10.0562 10.0562 10.2024 10.2024 10.2894 10.2894 10.4512 10.4512 10.5505 10.5505 10.7055 10.7055 10.8276 10.8276 11.1866 11.1866 11.4125 11.4125 11.8340 11.8340 12.1971 12.1971 12.4385 12.4385 12.8570 12.8570 13.0840 13.0840 13.3325 13.3325 13.5083 13.5083 14.1795 14.1795 14.3502 14.3502 14.7461 14.7461 14.9848 14.9848 16.4068 16.4068 16.6470 16.6470 16.8050 16.8050 16.9105 16.9111 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 0.9999 0.9999 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2039 0.1909 ( 7327 PWs) bands (ev): -28.7543 -28.7543 -28.7514 -28.7514 -28.7407 -28.7407 -28.7380 -28.7380 -9.8502 -9.8502 -9.8422 -9.8422 -9.8104 -9.8104 -9.8000 -9.8000 -8.5022 -8.5022 -8.4987 -8.4987 -8.4345 -8.4345 -8.4274 -8.4274 -8.3769 -8.3769 -8.3673 -8.3673 -8.3178 -8.3178 -8.3125 -8.3125 4.5999 4.5999 4.7851 4.7851 5.1183 5.1183 5.1229 5.1229 7.4624 7.4624 7.5162 7.5162 7.7244 7.7244 7.9563 7.9563 8.5397 8.5397 8.5984 8.5984 8.7570 8.7570 8.8184 8.8184 9.0343 9.0343 9.1136 9.1136 9.1851 9.1851 9.2583 9.2583 9.5723 9.5723 9.6597 9.6597 9.8576 9.8576 9.9864 9.9864 10.0912 10.0912 10.1589 10.1589 10.3279 10.3279 10.4027 10.4027 10.5268 10.5268 10.6406 10.6406 10.8336 10.8336 11.0239 11.0239 11.6794 11.6794 11.9323 11.9323 12.1725 12.1725 12.3168 12.3168 12.8070 12.8070 12.9681 12.9681 13.4320 13.4320 13.7482 13.7482 14.3450 14.3450 14.4676 14.4676 14.7363 14.7363 14.9376 14.9376 16.3161 16.3161 16.4974 16.4974 16.5729 16.5729 16.8891 16.8892 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 0.8470 0.8470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.4553 ev ! total energy = -641.42341656 Ry Harris-Foulkes estimate = -641.42341657 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.40456134 Ry hartree contribution = 73.65150600 Ry xc contribution = -191.81943075 Ry ewald contribution = -517.85047208 Ry smearing contrib. (-TS) = -0.00045838 Ry convergence has been achieved in 10 iterations Writing output data file YSiPt.save init_run : 4.12s CPU 4.24s WALL ( 1 calls) electrons : 88.39s CPU 89.57s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.22s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 76.06s CPU 76.69s WALL ( 10 calls) sum_band : 9.97s CPU 10.06s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 2.28s CPU 2.31s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 252 calls) cegterg : 74.40s CPU 75.01s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.71s WALL ( 120 calls) addusdens : 1.34s CPU 1.35s WALL ( 10 calls) Called by *egterg: h_psi : 39.92s CPU 40.40s WALL ( 617 calls) s_psi : 4.70s CPU 4.75s WALL ( 617 calls) g_psi : 0.04s CPU 0.04s WALL ( 485 calls) cdiaghg : 26.25s CPU 26.34s WALL ( 605 calls) cegterg:over : 2.82s CPU 2.81s WALL ( 485 calls) cegterg:upda : 1.58s CPU 1.54s WALL ( 485 calls) cegterg:last : 0.70s CPU 0.72s WALL ( 132 calls) cdiaghg:chol : 0.86s CPU 0.90s WALL ( 605 calls) cdiaghg:inve : 0.72s CPU 0.70s WALL ( 605 calls) cdiaghg:para : 1.74s CPU 1.78s WALL ( 1210 calls) Called by h_psi: h_psi:vloc : 31.78s CPU 32.24s WALL ( 617 calls) h_psi:vnl : 8.10s CPU 8.10s WALL ( 617 calls) add_vuspsi : 4.28s CPU 4.28s WALL ( 617 calls) General routines calbec : 5.04s CPU 5.04s WALL ( 737 calls) fft : 0.38s CPU 0.38s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 35.45s CPU 36.02s WALL ( 208168 calls) interpolate : 0.13s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 28.59s CPU 29.02s WALL ( 208577 calls) PWSCF : 1m39.67s CPU 1m45.30s WALL This run was terminated on: 9:23:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=