Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:33:38 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 51 19 5 3263 749 109 Max 52 20 6 3270 778 118 Sum 3733 1405 393 235231 54787 8103 bravais-lattice index = 14 lattice parameter (alat) = 8.1976 a.u. unit-cell volume = 1545.4824 (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 = 41.0000 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)= 8.197631 celldm(2)= 1.610420 celldm(3)= 1.742047 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 1.610420 0.000000 ) a(3) = ( 0.000000 0.000000 1.742047 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.620956 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574037 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 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 Ge 4.00 72.64000 Ge( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.8052098 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8710235 ) 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 ) ( 0.8052098 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8710235 ) 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 ) ( 0.8052098 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8710235 ) 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 ) ( 0.8052098 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8710235 ) 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 0.1913458), wk = 0.0444444 k( 3) = ( 0.0000000 0.2069854 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2069854 0.1913458), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1913458), wk = 0.0888889 k( 7) = ( 0.2000000 0.2069854 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2069854 0.1913458), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1913458), wk = 0.0888889 k( 11) = ( 0.4000000 0.2069854 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2069854 0.1913458), 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: 235231 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 54787 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 198, 120) NL pseudopotentials 0.50 Mb ( 99, 328) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3270) G-vector shells 0.01 Mb ( 1638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 198, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.20 Mb ( 328, 2, 120) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 99.98022, renormalised to 100.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 70.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.3 secs total energy = -642.20798175 Ry Harris-Foulkes estimate = -643.01940535 Ry estimated scf accuracy < 1.08484683 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.8 total cpu time spent up to now is 24.9 secs total energy = -642.18578292 Ry Harris-Foulkes estimate = -643.76827422 Ry estimated scf accuracy < 4.14169354 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.2 total cpu time spent up to now is 31.2 secs total energy = -642.78139821 Ry Harris-Foulkes estimate = -642.79539843 Ry estimated scf accuracy < 0.02457324 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 5.8 total cpu time spent up to now is 40.7 secs total energy = -642.80697012 Ry Harris-Foulkes estimate = -642.81277761 Ry estimated scf accuracy < 0.01352507 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 3.4 total cpu time spent up to now is 46.8 secs total energy = -642.80836189 Ry Harris-Foulkes estimate = -642.80905622 Ry estimated scf accuracy < 0.00167831 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 7.9 total cpu time spent up to now is 56.0 secs total energy = -642.80882934 Ry Harris-Foulkes estimate = -642.80889756 Ry estimated scf accuracy < 0.00021021 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.2 total cpu time spent up to now is 61.3 secs total energy = -642.80886735 Ry Harris-Foulkes estimate = -642.80886870 Ry estimated scf accuracy < 0.00000255 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 4.2 total cpu time spent up to now is 69.9 secs total energy = -642.80886944 Ry Harris-Foulkes estimate = -642.80887030 Ry estimated scf accuracy < 0.00000218 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 75.1 secs total energy = -642.80886989 Ry Harris-Foulkes estimate = -642.80886996 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 80.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6867 PWs) bands (ev): -29.3723 -29.3723 -29.3570 -29.3570 -29.3473 -29.3473 -29.3330 -29.3330 -10.4669 -10.4669 -10.4330 -10.4330 -10.3965 -10.3965 -10.3342 -10.3342 -9.1176 -9.1176 -9.0991 -9.0991 -9.0398 -9.0398 -8.9800 -8.9800 -8.9121 -8.9121 -8.8926 -8.8926 -8.8834 -8.8834 -8.8724 -8.8724 2.1590 2.1590 3.6297 3.6297 3.7583 3.7583 3.8459 3.8459 7.3548 7.3548 7.4872 7.4872 7.6910 7.6910 7.7977 7.7977 7.9978 7.9978 8.0841 8.0841 8.2855 8.2855 8.2871 8.2871 8.5008 8.5008 8.5912 8.5912 8.7208 8.7208 8.9546 8.9546 9.0862 9.0862 9.1222 9.1222 9.4768 9.4768 9.5761 9.5761 9.8125 9.8125 10.1112 10.1112 10.1740 10.1740 10.1931 10.1931 10.3963 10.3963 10.6524 10.6524 10.7411 10.7411 11.4657 11.4657 12.0616 12.0616 12.0846 12.0846 12.2826 12.2826 12.4528 12.4528 12.7783 12.7783 13.3367 13.3367 13.4538 13.4538 13.8064 13.8064 14.7796 14.7796 14.9347 14.9347 15.0109 15.0109 15.2705 15.2705 15.3302 15.3302 15.4470 15.4470 15.4965 15.4965 15.6972 15.6972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 6859 PWs) bands (ev): -29.3695 -29.3695 -29.3626 -29.3626 -29.3418 -29.3418 -29.3354 -29.3354 -10.4614 -10.4614 -10.4466 -10.4466 -10.3755 -10.3755 -10.3465 -10.3465 -9.1133 -9.1133 -9.1043 -9.1043 -9.0215 -9.0215 -8.9903 -8.9903 -8.9079 -8.9079 -8.8923 -8.8923 -8.8892 -8.8892 -8.8809 -8.8809 2.4383 2.4383 3.1047 3.1047 3.8634 3.8634 3.8805 3.8805 7.5424 7.5424 7.5959 7.5959 7.7143 7.7143 7.7809 7.7809 7.9809 7.9809 8.0377 8.0377 8.1362 8.1362 8.3486 8.3486 8.4425 8.4425 8.5649 8.5649 8.8117 8.8117 8.9522 8.9522 9.1327 9.1327 9.2675 9.2675 9.4638 9.4638 9.5598 9.5598 9.7592 9.7592 9.9748 9.9748 10.1397 10.1397 10.3079 10.3079 10.4161 10.4161 10.6826 10.6826 10.9718 10.9718 11.4658 11.4658 11.6232 11.6232 12.1163 12.1163 12.2575 12.2575 12.7426 12.7426 12.8143 12.8143 12.8987 12.8987 13.3998 13.3998 13.7202 13.7202 13.8634 13.8634 14.4534 14.4534 14.9555 14.9555 15.1720 15.1720 15.6014 15.6014 15.6821 15.6821 15.7775 15.7775 16.1370 16.1370 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070-0.0000 ( 6871 PWs) bands (ev): -29.3660 -29.3660 -29.3535 -29.3535 -29.3510 -29.3510 -29.3390 -29.3390 -10.4466 -10.4466 -10.4137 -10.4137 -10.4032 -10.4032 -10.3561 -10.3561 -9.0759 -9.0759 -9.0638 -9.0638 -9.0195 -9.0195 -8.9963 -8.9963 -8.9519 -8.9519 -8.9337 -8.9337 -8.8978 -8.8978 -8.8777 -8.8777 2.4733 2.4733 3.1884 3.1884 3.8128 3.8128 3.8666 3.8666 7.1740 7.1740 7.3218 7.3218 7.7432 7.7432 7.7835 7.7835 7.9030 7.9030 8.0672 8.0672 8.2179 8.2179 8.3891 8.3891 8.4312 8.4312 8.5538 8.5538 8.7277 8.7277 8.8841 8.8841 9.2329 9.2329 9.2510 9.2510 9.5442 9.5442 9.7490 9.7490 9.8465 9.8465 9.9700 9.9700 10.3119 10.3119 10.3946 10.3946 10.5126 10.5126 10.5687 10.5687 10.8660 10.8660 11.5714 11.5714 11.6646 11.6646 11.8694 11.8694 12.8359 12.8359 12.9612 12.9612 13.3595 13.3595 13.4237 13.4237 13.4475 13.4475 14.0679 14.0679 14.1499 14.1499 14.2084 14.2084 14.3779 14.3779 15.2114 15.2114 15.2423 15.2423 15.7572 15.7572 16.0384 16.0384 16.1737 16.1737 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 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 0.1913 ( 6867 PWs) bands (ev): -29.3640 -29.3640 -29.3588 -29.3588 -29.3458 -29.3458 -29.3410 -29.3410 -10.4412 -10.4412 -10.4278 -10.4278 -10.3853 -10.3853 -10.3647 -10.3647 -9.0709 -9.0709 -9.0643 -9.0643 -9.0098 -9.0098 -8.9963 -8.9963 -8.9525 -8.9525 -8.9447 -8.9447 -8.8954 -8.8954 -8.8853 -8.8853 2.6974 2.6974 3.1173 3.1173 3.6601 3.6601 3.7830 3.7830 7.3290 7.3290 7.3738 7.3738 7.5427 7.5427 7.6605 7.6605 7.9622 7.9622 8.0206 8.0206 8.2170 8.2170 8.3317 8.3317 8.4909 8.4909 8.5656 8.5656 8.7825 8.7825 8.8840 8.8840 9.3607 9.3607 9.4994 9.4994 9.6037 9.6037 9.7197 9.7197 9.8384 9.8384 9.9721 9.9721 10.2213 10.2213 10.4093 10.4093 10.5481 10.5481 10.8521 10.8521 11.0811 11.0811 11.2530 11.2530 11.7775 11.7775 11.9449 11.9449 12.0900 12.0900 12.3661 12.3661 13.2921 13.2921 13.3259 13.3259 13.6608 13.6608 13.7635 13.7635 14.0210 14.0210 14.3758 14.3758 15.0737 15.0737 15.3349 15.3349 15.3888 15.3888 15.4827 15.4827 15.8603 15.8603 16.0195 16.0195 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 ( 6863 PWs) bands (ev): -29.3701 -29.3701 -29.3576 -29.3576 -29.3452 -29.3452 -29.3337 -29.3337 -10.4659 -10.4659 -10.4382 -10.4382 -10.3959 -10.3959 -10.3460 -10.3460 -9.1157 -9.1157 -9.1090 -9.1090 -9.0287 -9.0287 -8.9861 -8.9861 -8.9352 -8.9352 -8.9163 -8.9163 -8.8809 -8.8809 -8.8733 -8.8733 2.4914 2.4914 3.7272 3.7272 3.8549 3.8549 3.8806 3.8806 7.1732 7.1732 7.5500 7.5500 7.6617 7.6617 7.7727 7.7727 8.0633 8.0633 8.1620 8.1620 8.3632 8.3632 8.5234 8.5234 8.5667 8.5667 8.7127 8.7127 8.8274 8.8274 8.9233 8.9233 9.0284 9.0284 9.2545 9.2545 9.3765 9.3765 9.6411 9.6411 9.8888 9.8888 10.0736 10.0736 10.1174 10.1174 10.2143 10.2143 10.2814 10.2814 10.4567 10.4567 10.7799 10.7799 11.0729 11.0729 11.2819 11.2819 11.6637 11.6637 12.0173 12.0173 12.3958 12.3958 12.7776 12.7776 13.1802 13.1802 13.5384 13.5384 13.6556 13.6556 13.8037 13.8037 14.6745 14.6745 14.7900 14.7900 15.2932 15.2932 15.4679 15.4679 15.7516 15.7516 15.8515 15.8515 16.1351 16.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 6847 PWs) bands (ev): -29.3677 -29.3677 -29.3619 -29.3619 -29.3411 -29.3411 -29.3358 -29.3358 -10.4612 -10.4612 -10.4486 -10.4486 -10.3800 -10.3800 -10.3563 -10.3563 -9.1135 -9.1135 -9.1096 -9.1096 -9.0204 -9.0204 -8.9984 -8.9984 -8.9282 -8.9282 -8.9157 -8.9157 -8.8832 -8.8832 -8.8773 -8.8773 2.7393 2.7393 3.3153 3.3153 3.8870 3.8870 3.9286 3.9286 7.3462 7.3462 7.6616 7.6616 7.7149 7.7149 7.7352 7.7352 7.9897 7.9897 8.1102 8.1102 8.3296 8.3296 8.3962 8.3962 8.4909 8.4909 8.7637 8.7637 8.8221 8.8221 8.9350 8.9350 9.0554 9.0554 9.2605 9.2605 9.3776 9.3776 9.5336 9.5336 9.8167 9.8167 9.9989 9.9989 10.1175 10.1175 10.3002 10.3002 10.4755 10.4755 10.7424 10.7424 10.9565 10.9565 11.1021 11.1021 11.2879 11.2879 11.4872 11.4872 12.1024 12.1024 12.3852 12.3852 12.5630 12.5630 12.9271 12.9271 13.3031 13.3031 13.4905 13.4905 13.7995 13.7995 14.2215 14.2215 15.0975 15.0975 15.4288 15.4288 15.5347 15.5348 15.8287 15.8287 15.9127 15.9127 16.1351 16.1351 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070-0.0000 ( 6846 PWs) bands (ev): -29.3639 -29.3639 -29.3516 -29.3516 -29.3514 -29.3514 -29.3397 -29.3397 -10.4457 -10.4457 -10.4152 -10.4152 -10.4078 -10.4078 -10.3662 -10.3662 -9.0735 -9.0735 -9.0726 -9.0726 -9.0091 -9.0091 -9.0046 -9.0046 -8.9662 -8.9662 -8.9380 -8.9380 -8.9105 -8.9105 -8.8900 -8.8900 2.7610 2.7610 3.3542 3.3542 3.9018 3.9018 3.9266 3.9266 7.2671 7.2671 7.3210 7.3210 7.4398 7.4398 7.6930 7.6930 8.0640 8.0640 8.1403 8.1403 8.3577 8.3577 8.5340 8.5340 8.5990 8.5990 8.7031 8.7031 8.7500 8.7500 8.8914 8.8914 9.1597 9.1597 9.3247 9.3247 9.3951 9.3951 9.6777 9.6777 9.8464 9.8464 9.9773 9.9773 10.1486 10.1486 10.2174 10.2174 10.3445 10.3445 10.6627 10.6627 11.0663 11.0663 11.1647 11.1647 11.4156 11.4156 11.8984 11.8984 12.4855 12.4855 12.5834 12.5834 12.7117 12.7117 12.8423 12.8423 13.4309 13.4309 13.5711 13.5711 14.0673 14.0673 14.3675 14.3675 14.7106 14.7106 14.9841 14.9841 15.4310 15.4310 15.5499 15.5499 15.8281 15.8281 16.0199 16.0199 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 0.2070 0.1913 ( 6860 PWs) bands (ev): -29.3620 -29.3620 -29.3574 -29.3574 -29.3459 -29.3459 -29.3414 -29.3414 -10.4411 -10.4411 -10.4290 -10.4290 -10.3913 -10.3913 -10.3737 -10.3737 -9.0725 -9.0725 -9.0719 -9.0719 -9.0069 -9.0069 -9.0037 -9.0037 -8.9614 -8.9614 -8.9489 -8.9489 -8.9047 -8.9047 -8.8954 -8.8954 2.9547 2.9547 3.3022 3.3022 3.7675 3.7675 3.8609 3.8609 7.3303 7.3303 7.3993 7.3993 7.4723 7.4723 7.5958 7.5958 8.0286 8.0286 8.1136 8.1136 8.3421 8.3421 8.4194 8.4194 8.6145 8.6145 8.6512 8.6512 8.8127 8.8127 8.9160 8.9160 9.2135 9.2135 9.3706 9.3706 9.4799 9.4799 9.7027 9.7027 9.8209 9.8209 9.9695 9.9695 10.1535 10.1535 10.2643 10.2643 10.5123 10.5123 10.6496 10.6496 10.9121 10.9121 11.2269 11.2269 11.5081 11.5081 11.7053 11.7053 12.0811 12.0811 12.3737 12.3737 12.8018 12.8018 13.0125 13.0125 13.5351 13.5351 13.7924 13.7924 14.0756 14.0756 14.3204 14.3204 14.7060 14.7060 14.9906 14.9906 15.1960 15.1960 15.6745 15.6746 15.8655 15.8655 15.9953 15.9953 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 0.8228 0.8228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6840 PWs) bands (ev): -29.3650 -29.3650 -29.3602 -29.3602 -29.3407 -29.3407 -29.3363 -29.3363 -10.4611 -10.4611 -10.4504 -10.4504 -10.3897 -10.3897 -10.3710 -10.3710 -9.1195 -9.1195 -9.1177 -9.1177 -9.0093 -9.0093 -8.9864 -8.9864 -8.9745 -8.9745 -8.9541 -8.9541 -8.8814 -8.8814 -8.8779 -8.8779 3.2907 3.2907 3.8691 3.8691 3.8876 3.8876 3.9085 3.9085 7.0598 7.0598 7.4264 7.4264 7.5848 7.5848 7.6794 7.6794 8.0900 8.0900 8.1822 8.1822 8.4742 8.4742 8.6901 8.6901 8.8228 8.8228 8.8970 8.8970 8.9676 8.9676 8.9725 8.9725 9.1664 9.1664 9.3298 9.3298 9.5729 9.5729 9.6259 9.6259 9.7773 9.7773 9.8427 9.8427 10.0288 10.0288 10.0830 10.0830 10.1887 10.1887 10.4093 10.4093 10.5861 10.5861 10.8397 10.8397 11.1147 11.1147 11.3222 11.3222 11.6270 11.6270 11.8011 11.8011 12.1557 12.1557 12.6907 12.6907 13.0148 13.0148 13.2422 13.2422 14.2093 14.2093 14.5227 14.5227 14.7309 14.7309 15.2054 15.2054 15.4700 15.4700 15.7845 15.7845 15.8589 15.8589 15.9591 15.9592 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 0.7965 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 6867 PWs) bands (ev): -29.3639 -29.3639 -29.3616 -29.3616 -29.3394 -29.3394 -29.3372 -29.3372 -10.4589 -10.4589 -10.4536 -10.4536 -10.3851 -10.3851 -10.3758 -10.3758 -9.1177 -9.1177 -9.1165 -9.1165 -9.0192 -9.0192 -9.0119 -9.0119 -8.9511 -8.9511 -8.9438 -8.9438 -8.8811 -8.8811 -8.8782 -8.8782 3.4392 3.4392 3.7281 3.7281 3.8967 3.8967 3.9098 3.9098 6.9918 6.9918 7.1645 7.1645 7.7413 7.7413 7.7923 7.7923 8.0946 8.0946 8.2144 8.2144 8.4241 8.4241 8.5562 8.5562 8.6923 8.6923 8.8013 8.8013 8.9406 8.9406 9.0341 9.0341 9.1633 9.1633 9.2196 9.2196 9.5125 9.5125 9.6158 9.6158 9.8504 9.8504 9.8993 9.8993 10.1329 10.1329 10.2649 10.2649 10.3692 10.3692 10.4648 10.4648 10.8048 10.8048 10.9726 10.9726 11.3484 11.3484 11.4592 11.4592 11.6197 11.6197 11.6753 11.6753 12.1260 12.1260 12.4876 12.4876 12.9801 12.9801 13.0256 13.0256 13.6086 13.6086 13.8813 13.8813 15.2615 15.2615 15.4344 15.4344 15.6649 15.6649 15.7444 15.7444 16.0068 16.0068 16.0783 16.0784 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 0.9804 0.9804 0.6396 0.6396 0.0000 0.0000 0.0000 0.0000 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 0.2070-0.0000 ( 6841 PWs) bands (ev): -29.3589 -29.3589 -29.3542 -29.3542 -29.3468 -29.3468 -29.3423 -29.3423 -10.4406 -10.4406 -10.4279 -10.4279 -10.4047 -10.4047 -10.3881 -10.3881 -9.0822 -9.0822 -9.0764 -9.0764 -9.0130 -9.0130 -8.9977 -8.9977 -8.9793 -8.9793 -8.9595 -8.9595 -8.9198 -8.9198 -8.9115 -8.9115 3.4333 3.4333 3.7072 3.7072 3.9185 3.9185 3.9435 3.9435 7.1764 7.1764 7.2413 7.2413 7.2823 7.2823 7.5283 7.5283 8.3260 8.3260 8.3462 8.3462 8.4810 8.4810 8.6079 8.6079 8.7160 8.7160 8.8546 8.8546 8.9786 8.9786 9.0635 9.0635 9.2047 9.2047 9.3510 9.3510 9.4959 9.4959 9.6519 9.6519 9.7640 9.7640 9.8378 9.8378 10.0206 10.0206 10.2414 10.2414 10.3061 10.3061 10.3782 10.3782 10.5510 10.5510 10.8192 10.8192 11.2035 11.2035 11.4634 11.4634 11.6099 11.6099 11.8977 11.8977 12.4075 12.4075 12.8521 12.8521 12.9391 12.9391 13.0964 13.0964 14.1375 14.1375 14.2151 14.2151 14.4390 14.4390 14.7642 14.7642 15.8176 15.8176 15.8996 15.8996 16.2676 16.2676 16.3789 16.3789 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 0.9990 0.9990 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 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 0.2070 0.1913 ( 6835 PWs) bands (ev): -29.3580 -29.3580 -29.3557 -29.3557 -29.3453 -29.3453 -29.3432 -29.3432 -10.4384 -10.4384 -10.4324 -10.4324 -10.3998 -10.3998 -10.3918 -10.3918 -9.0826 -9.0826 -9.0801 -9.0801 -9.0139 -9.0139 -9.0095 -9.0095 -8.9666 -8.9666 -8.9597 -8.9597 -8.9146 -8.9146 -8.9108 -8.9108 3.5368 3.5368 3.6912 3.6912 3.8877 3.8877 3.9077 3.9077 7.1321 7.1321 7.1605 7.1605 7.3734 7.3734 7.5814 7.5814 8.2137 8.2137 8.3102 8.3102 8.4737 8.4737 8.5609 8.5609 8.7384 8.7384 8.8026 8.8026 8.8991 8.8991 9.0051 9.0051 9.1704 9.1704 9.2473 9.2473 9.5609 9.5609 9.6796 9.6796 9.8491 9.8491 9.8890 9.8890 10.0718 10.0718 10.1581 10.1581 10.2621 10.2621 10.3198 10.3198 10.5906 10.5906 10.8062 10.8062 11.4975 11.4975 11.6725 11.6725 11.8493 11.8493 12.0068 12.0068 12.4449 12.4449 12.7925 12.7925 13.0312 13.0312 13.2151 13.2151 13.8168 13.8168 14.0412 14.0412 14.5376 14.5376 14.7991 14.7991 15.6337 15.6337 15.9304 15.9304 16.0851 16.0851 16.2882 16.2882 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 0.5402 0.5402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0334 ev ! total energy = -642.80886994 Ry Harris-Foulkes estimate = -642.80886994 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -16.90571813 Ry hartree contribution = 77.84822091 Ry xc contribution = -193.76289142 Ry ewald contribution = -509.98787715 Ry smearing contrib. (-TS) = -0.00060415 Ry convergence has been achieved in 10 iterations Writing output data file YGePt.save init_run : 3.08s CPU 5.34s WALL ( 1 calls) electrons : 71.86s CPU 72.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.57s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 61.65s CPU 62.31s WALL ( 11 calls) sum_band : 8.48s CPU 8.58s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.11s WALL ( 11 calls) newd : 1.59s CPU 1.65s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 276 calls) cegterg : 60.46s CPU 61.09s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.34s WALL ( 132 calls) addusdens : 1.12s CPU 1.12s WALL ( 11 calls) Called by *egterg: h_psi : 33.14s CPU 33.81s WALL ( 620 calls) s_psi : 3.72s CPU 3.67s WALL ( 620 calls) g_psi : 0.05s CPU 0.04s WALL ( 476 calls) cdiaghg : 20.27s CPU 20.27s WALL ( 596 calls) cegterg:over : 2.44s CPU 2.42s WALL ( 476 calls) cegterg:upda : 1.34s CPU 1.37s WALL ( 476 calls) cegterg:last : 0.59s CPU 0.61s WALL ( 142 calls) cdiaghg:chol : 0.79s CPU 0.82s WALL ( 596 calls) cdiaghg:inve : 0.59s CPU 0.62s WALL ( 596 calls) cdiaghg:para : 1.43s CPU 1.37s WALL ( 1192 calls) Called by h_psi: h_psi:vloc : 26.69s CPU 27.32s WALL ( 620 calls) h_psi:vnl : 6.39s CPU 6.43s WALL ( 620 calls) add_vuspsi : 3.34s CPU 3.39s WALL ( 620 calls) General routines calbec : 4.06s CPU 4.04s WALL ( 752 calls) fft : 0.31s CPU 0.32s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 29.59s CPU 30.18s WALL ( 221932 calls) interpolate : 0.12s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 22.73s CPU 23.28s WALL ( 222355 calls) PWSCF : 1m20.35s CPU 1m25.03s WALL This run was terminated on: 21:35: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=