Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 5:13 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 39 11 5667 1664 253 Max 90 40 13 5670 1684 256 Sum 3219 1427 405 204049 60269 9161 bravais-lattice index = 14 lattice parameter (alat) = 7.4644 a.u. unit-cell volume = 1340.6606 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 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)= 7.464418 celldm(2)= 1.671646 celldm(3)= 1.928354 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 1.671646 0.000000 ) a(3) = ( 0.000000 0.000000 1.928354 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.598213 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518577 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.8358228 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9641772 ) 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 ) ( -0.8358228 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9641772 ) 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 ) ( -0.8358228 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9641772 ) 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 ) ( 0.8358228 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9641772 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1728590), wk = 0.0370370 k( 3) = ( 0.0000000 0.1994043 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1994043 0.1728590), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1728590), wk = 0.0740741 k( 7) = ( 0.1666667 0.1994043 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1994043 0.1728590), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1728590), wk = 0.0740741 k( 11) = ( 0.3333333 0.1994043 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1994043 0.1728590), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1728590), wk = 0.0370370 k( 15) = ( -0.5000000 0.1994043 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1994043 0.1728590), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 204049 G-vectors FFT dimensions: ( 50, 90, 96) Smooth grid: 60269 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 452, 124) NL pseudopotentials 1.13 Mb ( 226, 328) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5670) G-vector shells 0.02 Mb ( 2829) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 452, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 103.98925, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.9 secs total energy = -808.62273338 Ry Harris-Foulkes estimate = -809.49809918 Ry estimated scf accuracy < 1.17412900 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.1 total cpu time spent up to now is 23.7 secs total energy = -808.52441373 Ry Harris-Foulkes estimate = -810.25316458 Ry estimated scf accuracy < 4.54743280 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.6 total cpu time spent up to now is 32.7 secs total energy = -809.25524602 Ry Harris-Foulkes estimate = -809.27744662 Ry estimated scf accuracy < 0.04252784 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-05, avg # of iterations = 5.9 total cpu time spent up to now is 45.1 secs total energy = -809.27635660 Ry Harris-Foulkes estimate = -809.27932166 Ry estimated scf accuracy < 0.00572044 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 6.4 total cpu time spent up to now is 55.8 secs total energy = -809.27743768 Ry Harris-Foulkes estimate = -809.27766129 Ry estimated scf accuracy < 0.00041159 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 3.3 total cpu time spent up to now is 64.7 secs total energy = -809.27760572 Ry Harris-Foulkes estimate = -809.27763767 Ry estimated scf accuracy < 0.00005846 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 72.8 secs total energy = -809.27762106 Ry Harris-Foulkes estimate = -809.27762355 Ry estimated scf accuracy < 0.00000607 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 2.1 total cpu time spent up to now is 80.0 secs total energy = -809.27762266 Ry Harris-Foulkes estimate = -809.27762272 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 4.4 total cpu time spent up to now is 91.6 secs total energy = -809.27762274 Ry Harris-Foulkes estimate = -809.27762277 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 98.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7549 PWs) bands (ev): -46.6248 -46.6248 -46.6189 -46.6189 -46.6179 -46.6179 -46.6122 -46.6122 -20.9728 -20.9728 -20.9488 -20.9488 -20.9440 -20.9440 -20.9179 -20.9179 -13.3412 -13.3412 -13.3344 -13.3344 -13.2819 -13.2819 -13.2576 -13.2576 -13.2056 -13.2056 -13.1895 -13.1895 -13.1619 -13.1619 -13.1356 -13.1356 3.3567 3.3567 5.2816 5.2816 5.4304 5.4304 5.5491 5.5491 8.5429 8.5429 8.5771 8.5771 9.2736 9.2736 9.4291 9.4291 9.4837 9.4837 9.5897 9.5897 9.9306 9.9306 9.9901 9.9901 10.2621 10.2621 10.2893 10.2893 10.3294 10.3294 10.7732 10.7732 10.9338 10.9338 11.0741 11.0741 11.3610 11.3610 11.7034 11.7034 11.8929 11.8929 12.0098 12.0098 12.0614 12.0614 12.1553 12.1553 12.8134 12.8134 12.9405 12.9405 12.9643 12.9643 13.2475 13.2475 13.8912 13.8912 13.9506 13.9506 14.3529 14.3529 14.3620 14.3620 14.6582 14.6582 14.9054 14.9054 15.1450 15.1450 15.3231 15.3231 16.2440 16.2440 16.6049 16.6049 16.7081 16.7081 16.7995 16.7995 16.9966 16.9966 17.2761 17.2761 17.5640 17.5640 17.8823 17.8823 18.1255 18.1255 18.3324 18.3324 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1729 ( 7540 PWs) bands (ev): -46.6239 -46.6239 -46.6216 -46.6216 -46.6153 -46.6153 -46.6130 -46.6130 -20.9693 -20.9693 -20.9600 -20.9600 -20.9321 -20.9321 -20.9219 -20.9219 -13.3397 -13.3397 -13.3363 -13.3363 -13.2748 -13.2748 -13.2626 -13.2626 -13.2018 -13.2018 -13.1934 -13.1934 -13.1564 -13.1564 -13.1430 -13.1430 3.6732 3.6732 4.4900 4.4900 5.6183 5.6183 5.6861 5.6861 8.8248 8.8248 9.0258 9.0258 9.1470 9.1470 9.1784 9.1784 9.4481 9.4481 9.5359 9.5359 9.9387 9.9387 10.0763 10.0763 10.1229 10.1229 10.2664 10.2664 10.5870 10.5870 10.7709 10.7709 10.9380 10.9380 11.0276 11.0276 11.1626 11.1626 11.3680 11.3680 11.9002 11.9002 12.0920 12.0920 12.3273 12.3273 12.5063 12.5063 12.5835 12.5835 12.7595 12.7595 12.9923 12.9923 13.1959 13.1959 13.3125 13.3125 13.8562 13.8562 14.4514 14.4514 14.4798 14.4798 14.6134 14.6134 14.9098 14.9098 15.2053 15.2053 15.5642 15.5642 15.7037 15.7037 16.4043 16.4043 16.7606 16.7606 17.0877 17.0877 17.4348 17.4348 17.5393 17.5393 17.7650 17.7650 17.8227 17.8227 18.1752 18.1752 18.3320 18.3320 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 0.9993 0.9993 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1994-0.0000 ( 7528 PWs) bands (ev): -46.6231 -46.6231 -46.6196 -46.6196 -46.6172 -46.6172 -46.6139 -46.6139 -20.9655 -20.9655 -20.9510 -20.9510 -20.9410 -20.9410 -20.9256 -20.9256 -13.3112 -13.3112 -13.3062 -13.3062 -13.2714 -13.2714 -13.2634 -13.2634 -13.2354 -13.2354 -13.2177 -13.2177 -13.1579 -13.1579 -13.1469 -13.1469 3.7683 3.7683 4.7813 4.7813 5.4043 5.4043 5.5228 5.5228 8.3005 8.3005 8.3714 8.3714 9.0597 9.0597 9.4179 9.4179 9.4949 9.4949 9.6751 9.6751 9.9385 9.9385 10.0194 10.0194 10.2261 10.2261 10.3348 10.3348 10.5992 10.5992 10.7330 10.7330 11.1045 11.1045 11.1617 11.1617 11.5920 11.5920 11.7371 11.7371 11.9006 11.9006 12.0714 12.0714 12.3504 12.3504 12.4568 12.4568 12.6048 12.6048 12.8550 12.8550 12.9781 12.9781 13.4546 13.4546 13.8224 13.8224 13.8361 13.8361 14.2254 14.2254 14.4311 14.4311 14.5379 14.5379 14.7950 14.7950 15.3597 15.3597 15.6722 15.6722 16.0062 16.0062 16.2000 16.2000 16.2973 16.2973 16.9026 16.9026 17.1670 17.1670 17.7484 17.7484 17.8760 17.8760 18.0631 18.0631 18.4714 18.4714 18.5403 18.5404 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 0.3472 0.3472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1994 0.1729 ( 7538 PWs) bands (ev): -46.6224 -46.6224 -46.6209 -46.6209 -46.6160 -46.6160 -46.6145 -46.6145 -20.9630 -20.9630 -20.9567 -20.9567 -20.9351 -20.9351 -20.9283 -20.9283 -13.3091 -13.3091 -13.3065 -13.3065 -13.2686 -13.2686 -13.2645 -13.2645 -13.2323 -13.2323 -13.2232 -13.2232 -13.1561 -13.1561 -13.1505 -13.1505 4.0522 4.0522 4.7095 4.7095 5.0943 5.0943 5.4265 5.4265 8.4957 8.4957 8.6148 8.6148 8.8834 8.8834 9.1465 9.1465 9.5661 9.5661 9.6837 9.6837 10.0067 10.0067 10.0824 10.0824 10.2033 10.2033 10.2697 10.2697 10.7280 10.7280 10.8676 10.8676 11.1431 11.1431 11.2993 11.2993 11.5545 11.5545 11.6837 11.6837 11.9520 11.9520 12.0773 12.0773 12.2324 12.2324 12.4110 12.4110 12.6754 12.6754 12.8184 12.8184 12.9424 12.9424 13.1210 13.1210 13.5757 13.5757 13.8914 13.8914 14.1580 14.1580 14.1783 14.1783 14.9225 14.9225 15.2246 15.2246 15.3535 15.3535 15.4442 15.4442 15.6750 15.6750 15.9333 15.9333 17.0359 17.0359 17.1518 17.1518 17.4132 17.4132 17.6246 17.6246 17.7346 17.7346 17.8177 17.8177 18.3641 18.3641 18.4660 18.4660 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 0.3019 0.3019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 7509 PWs) bands (ev): -46.6242 -46.6242 -46.6191 -46.6191 -46.6173 -46.6173 -46.6123 -46.6123 -20.9726 -20.9726 -20.9517 -20.9517 -20.9439 -20.9439 -20.9215 -20.9215 -13.3441 -13.3441 -13.3397 -13.3397 -13.2791 -13.2791 -13.2627 -13.2627 -13.2193 -13.2193 -13.1951 -13.1951 -13.1657 -13.1657 -13.1388 -13.1388 3.6604 3.6604 5.4275 5.4275 5.5061 5.5061 5.5647 5.5647 8.4607 8.4607 8.8451 8.8451 9.3756 9.3756 9.4768 9.4768 9.5809 9.5809 9.7286 9.7286 9.8885 9.8885 10.0943 10.0943 10.2092 10.2092 10.3232 10.3232 10.4168 10.4168 10.7873 10.7873 10.8454 10.8454 11.0265 11.0265 11.4311 11.4311 11.4778 11.4778 11.7626 11.7626 11.8796 11.8796 12.0828 12.0828 12.2840 12.2840 12.4055 12.4055 12.7742 12.7742 13.0711 13.0711 13.3248 13.3248 13.5715 13.5715 13.6223 13.6223 13.6949 13.6949 14.4366 14.4366 14.6176 14.6176 14.8281 14.8281 14.9503 14.9503 15.1343 15.1343 16.4946 16.4946 16.5149 16.5149 16.6392 16.6392 16.9041 16.9041 17.1467 17.1467 17.3536 17.3536 17.8376 17.8376 17.8786 17.8786 18.0515 18.0515 18.3783 18.3784 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1729 ( 7532 PWs) bands (ev): -46.6233 -46.6233 -46.6212 -46.6212 -46.6152 -46.6152 -46.6131 -46.6131 -20.9695 -20.9695 -20.9609 -20.9609 -20.9345 -20.9345 -20.9250 -20.9250 -13.3439 -13.3439 -13.3391 -13.3391 -13.2766 -13.2766 -13.2681 -13.2681 -13.2157 -13.2157 -13.1957 -13.1957 -13.1615 -13.1615 -13.1447 -13.1447 3.9569 3.9569 4.7094 4.7094 5.6384 5.6384 5.7269 5.7269 8.7611 8.7611 9.1723 9.1723 9.2539 9.2539 9.3018 9.3018 9.5036 9.5036 9.5939 9.5939 9.9530 9.9530 10.0398 10.0398 10.1865 10.1865 10.3658 10.3658 10.6204 10.6204 10.7040 10.7040 10.8592 10.8592 10.9833 10.9833 11.2216 11.2216 11.3717 11.3717 11.6891 11.6891 12.0270 12.0270 12.0480 12.0480 12.2728 12.2728 12.7284 12.7284 12.8514 12.8514 12.9855 12.9855 13.1292 13.1292 13.3062 13.3062 13.6562 13.6562 13.8261 13.8261 14.1992 14.1992 14.5777 14.5777 14.8327 14.8327 15.0897 15.0897 15.2313 15.2313 16.1619 16.1619 16.2026 16.2026 17.0524 17.0524 17.1912 17.1912 17.3827 17.3827 17.5155 17.5155 17.6376 17.6376 18.0629 18.0629 18.1696 18.1696 18.2375 18.2375 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1994-0.0000 ( 7524 PWs) bands (ev): -46.6224 -46.6224 -46.6190 -46.6190 -46.6174 -46.6174 -46.6140 -46.6140 -20.9654 -20.9654 -20.9510 -20.9510 -20.9442 -20.9442 -20.9290 -20.9290 -13.3182 -13.3182 -13.3091 -13.3091 -13.2788 -13.2788 -13.2634 -13.2634 -13.2393 -13.2393 -13.2183 -13.2183 -13.1664 -13.1664 -13.1539 -13.1539 4.0369 4.0369 4.9347 4.9347 5.5163 5.5163 5.5873 5.5873 8.5261 8.5261 8.5723 8.5723 8.9009 8.9009 9.2927 9.2927 9.6705 9.6705 9.7297 9.7297 10.0852 10.0852 10.1897 10.1897 10.2635 10.2635 10.3754 10.3754 10.5215 10.5215 10.6676 10.6676 11.0179 11.0179 11.1433 11.1433 11.4650 11.4650 11.6152 11.6152 11.7010 11.7010 11.8956 11.8956 12.1822 12.1822 12.2809 12.2809 12.5198 12.5198 12.7059 12.7059 12.9850 12.9850 13.2809 13.2809 13.7305 13.7305 13.8327 13.8327 14.0691 14.0691 14.3371 14.3371 14.6351 14.6351 14.7485 14.7485 15.1411 15.1411 15.2859 15.2859 16.1077 16.1077 16.2711 16.2711 16.6266 16.6266 16.7105 16.7105 17.3042 17.3042 17.7716 17.7716 17.9518 17.9518 18.0752 18.0752 18.2634 18.2634 18.3492 18.3492 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1994 0.1729 ( 7530 PWs) bands (ev): -46.6219 -46.6219 -46.6204 -46.6204 -46.6160 -46.6160 -46.6146 -46.6146 -20.9631 -20.9631 -20.9571 -20.9571 -20.9380 -20.9380 -20.9315 -20.9315 -13.3167 -13.3167 -13.3111 -13.3111 -13.2739 -13.2739 -13.2659 -13.2659 -13.2374 -13.2374 -13.2222 -13.2222 -13.1642 -13.1642 -13.1565 -13.1565 4.2998 4.2998 4.8894 4.8894 5.2278 5.2278 5.5139 5.5139 8.6522 8.6522 8.7383 8.7383 8.9514 8.9514 9.1286 9.1286 9.6104 9.6104 9.7483 9.7483 10.0359 10.0359 10.1324 10.1324 10.2397 10.2397 10.3017 10.3017 10.6758 10.6758 10.8072 10.8072 11.0032 11.0032 11.2383 11.2383 11.4490 11.4490 11.6018 11.6018 11.7053 11.7053 11.8478 11.8478 12.0850 12.0850 12.2695 12.2695 12.5554 12.5554 12.7655 12.7655 12.9351 12.9351 13.1408 13.1408 13.4718 13.4718 13.8208 13.8208 13.9489 13.9489 14.1884 14.1884 14.8404 14.8404 14.9815 14.9815 15.2874 15.2874 15.5278 15.5278 16.0886 16.0886 16.4257 16.4257 16.5890 16.5890 16.8647 16.8647 17.3003 17.3003 17.4740 17.4740 17.7429 17.7429 17.8650 17.8650 18.2854 18.2854 18.6068 18.6069 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7544 PWs) bands (ev): -46.6226 -46.6226 -46.6197 -46.6197 -46.6158 -46.6158 -46.6129 -46.6129 -20.9713 -20.9713 -20.9593 -20.9593 -20.9428 -20.9428 -20.9298 -20.9298 -13.3544 -13.3544 -13.3491 -13.3491 -13.2812 -13.2812 -13.2713 -13.2713 -13.2384 -13.2384 -13.2125 -13.2125 -13.1660 -13.1660 -13.1467 -13.1467 4.4744 4.4744 5.5921 5.5921 5.6168 5.6168 5.6789 5.6789 8.4914 8.4914 9.0311 9.0311 9.3131 9.3131 9.4152 9.4152 9.4712 9.4712 9.9654 9.9654 10.0858 10.0858 10.2196 10.2196 10.3655 10.3655 10.4676 10.4676 10.6222 10.6222 10.6870 10.6870 10.9622 10.9622 11.1723 11.1723 11.2963 11.2963 11.4726 11.4726 11.8234 11.8234 11.8416 11.8416 11.9145 11.9145 12.1147 12.1147 12.4147 12.4147 12.6013 12.6013 12.6571 12.6571 12.7548 12.7548 12.9481 12.9481 13.2801 13.2801 13.4294 13.4294 13.8181 13.8181 14.1691 14.1691 14.4999 14.4999 15.0580 15.0580 15.1654 15.1654 16.2663 16.2663 16.6377 16.6377 17.0294 17.0294 17.1341 17.1341 17.2655 17.2655 17.3609 17.3609 17.5850 17.5850 17.7274 17.7274 18.1228 18.1228 18.3923 18.3924 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1729 ( 7507 PWs) bands (ev): -46.6221 -46.6221 -46.6207 -46.6207 -46.6148 -46.6148 -46.6135 -46.6135 -20.9690 -20.9690 -20.9633 -20.9633 -20.9382 -20.9382 -20.9322 -20.9322 -13.3526 -13.3526 -13.3482 -13.3482 -13.2853 -13.2853 -13.2792 -13.2792 -13.2303 -13.2303 -13.2099 -13.2099 -13.1632 -13.1632 -13.1502 -13.1502 4.7036 4.7036 5.2289 5.2289 5.6630 5.6630 5.7532 5.7532 8.5465 8.5465 8.8614 8.8614 9.3855 9.3855 9.4555 9.4555 9.6647 9.6647 9.7774 9.7774 9.8990 9.8990 10.0064 10.0064 10.3583 10.3583 10.4931 10.4931 10.6506 10.6506 10.7446 10.7446 10.8800 10.8800 11.0697 11.0697 11.3803 11.3803 11.5931 11.5931 11.7716 11.7716 11.9140 11.9140 12.0406 12.0406 12.2059 12.2059 12.4960 12.4960 12.6074 12.6074 12.7509 12.7509 12.8511 12.8511 13.1422 13.1422 13.2702 13.2702 13.3883 13.3883 13.8707 13.8707 14.1779 14.1779 14.3296 14.3296 14.8788 14.8788 14.9704 14.9704 15.9904 15.9904 16.3371 16.3371 17.0577 17.0577 17.0951 17.0951 17.4725 17.4725 17.6561 17.6561 17.7716 17.7716 18.0298 18.0298 18.2218 18.2219 18.3889 18.3893 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1994-0.0000 ( 7531 PWs) bands (ev): -46.6209 -46.6209 -46.6180 -46.6180 -46.6175 -46.6175 -46.6146 -46.6146 -20.9641 -20.9641 -20.9519 -20.9519 -20.9498 -20.9498 -20.9371 -20.9371 -13.3307 -13.3307 -13.3221 -13.3221 -13.2899 -13.2899 -13.2802 -13.2802 -13.2333 -13.2333 -13.2161 -13.2161 -13.1815 -13.1815 -13.1680 -13.1680 4.7387 4.7387 5.2904 5.2904 5.6769 5.6769 5.6965 5.6965 8.6430 8.6430 8.7021 8.7021 8.8351 8.8351 9.2267 9.2267 9.8536 9.8536 10.0734 10.0734 10.1224 10.1224 10.2327 10.2327 10.3700 10.3700 10.4666 10.4666 10.6365 10.6365 10.8151 10.8151 10.9598 10.9598 11.1723 11.1723 11.3636 11.3636 11.4967 11.4967 11.6082 11.6082 11.7223 11.7223 11.9282 11.9282 12.1432 12.1432 12.4009 12.4009 12.5130 12.5130 12.7649 12.7649 12.9501 12.9501 13.0950 13.0950 13.4295 13.4295 13.5675 13.5675 13.9618 13.9618 14.1616 14.1616 14.6267 14.6267 14.7667 14.7667 14.9763 14.9763 16.2470 16.2470 16.3646 16.3646 16.7319 16.7319 17.0178 17.0178 17.5126 17.5126 17.6018 17.6018 17.7179 17.7179 18.0484 18.0484 18.2484 18.2484 18.6296 18.6296 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1994 0.1729 ( 7528 PWs) bands (ev): -46.6205 -46.6205 -46.6193 -46.6193 -46.6162 -46.6162 -46.6151 -46.6151 -20.9623 -20.9623 -20.9576 -20.9576 -20.9440 -20.9440 -20.9390 -20.9390 -13.3301 -13.3301 -13.3256 -13.3256 -13.2864 -13.2864 -13.2805 -13.2805 -13.2337 -13.2337 -13.2187 -13.2187 -13.1780 -13.1780 -13.1688 -13.1688 4.9316 4.9316 5.3023 5.3023 5.5075 5.5075 5.6616 5.6616 8.6477 8.6477 8.7553 8.7553 8.8508 8.8508 9.1981 9.1981 9.7320 9.7320 9.9337 9.9337 10.0254 10.0254 10.2643 10.2643 10.3973 10.3973 10.4480 10.4480 10.6549 10.6549 10.7260 10.7260 10.9262 10.9262 11.0406 11.0406 11.3735 11.3735 11.4937 11.4937 11.6685 11.6685 11.7567 11.7567 12.0437 12.0437 12.2139 12.2139 12.3823 12.3823 12.5165 12.5165 12.7533 12.7533 13.0143 13.0143 13.1206 13.1206 13.3871 13.3871 13.7722 13.7722 13.9423 13.9423 14.4344 14.4344 14.8332 14.8332 14.8858 14.8858 15.0570 15.0570 16.0371 16.0371 16.4064 16.4064 16.5879 16.5879 16.9146 16.9146 17.3197 17.3197 17.4957 17.4957 17.8770 17.8770 18.1069 18.1069 18.4011 18.4011 18.6850 18.6850 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7516 PWs) bands (ev): -46.6209 -46.6209 -46.6209 -46.6209 -46.6141 -46.6141 -46.6141 -46.6141 -20.9668 -20.9668 -20.9668 -20.9668 -20.9380 -20.9380 -20.9380 -20.9380 -13.3573 -13.3573 -13.3573 -13.3573 -13.2828 -13.2828 -13.2828 -13.2828 -13.2307 -13.2307 -13.2307 -13.2307 -13.1571 -13.1571 -13.1571 -13.1571 5.3990 5.3990 5.3990 5.3990 5.6287 5.6287 5.6287 5.6287 8.7930 8.7930 8.7930 8.7930 8.8856 8.8856 8.8856 8.8856 9.9108 9.9108 9.9108 9.9108 10.3233 10.3233 10.3233 10.3233 10.6366 10.6366 10.6366 10.6366 10.8722 10.8722 10.8722 10.8722 10.9684 10.9684 10.9684 10.9684 11.5953 11.5953 11.5953 11.5953 11.8200 11.8200 11.8200 11.8200 11.9427 11.9427 11.9427 11.9427 12.1990 12.1990 12.1990 12.1990 12.7764 12.7764 12.7764 12.7764 13.0664 13.0664 13.0664 13.0664 13.3523 13.3523 13.3523 13.3523 13.6789 13.6789 13.6789 13.6789 15.1771 15.1771 15.1771 15.1771 16.7743 16.7743 16.7743 16.7743 16.8279 16.8279 16.8279 16.8279 17.2932 17.2932 17.2932 17.2932 17.6796 17.6796 17.6796 17.6796 18.1846 18.1846 18.1846 18.1846 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1729 ( 7546 PWs) bands (ev): -46.6209 -46.6209 -46.6209 -46.6209 -46.6142 -46.6142 -46.6142 -46.6142 -20.9669 -20.9669 -20.9669 -20.9669 -20.9381 -20.9381 -20.9381 -20.9381 -13.3561 -13.3561 -13.3554 -13.3554 -13.2910 -13.2910 -13.2894 -13.2894 -13.2252 -13.2252 -13.2240 -13.2240 -13.1579 -13.1579 -13.1576 -13.1576 5.4617 5.4617 5.4649 5.4649 5.6312 5.6312 5.6412 5.6412 8.3466 8.3466 8.3558 8.3558 9.2737 9.2737 9.2973 9.2973 9.7463 9.7463 9.8173 9.8173 10.1161 10.1161 10.1373 10.1373 10.6384 10.6384 10.6736 10.6736 10.7321 10.7321 10.7813 10.7813 10.9670 10.9670 10.9703 10.9703 11.7323 11.7323 11.7429 11.7429 11.9685 11.9685 12.0327 12.0327 12.0756 12.0756 12.2099 12.2099 12.3492 12.3492 12.3597 12.3597 12.7388 12.7388 12.7548 12.7548 13.0234 13.0234 13.0845 13.0845 13.2219 13.2219 13.3354 13.3354 13.8308 13.8308 13.8765 13.8765 14.7370 14.7370 14.8063 14.8063 16.2656 16.2656 16.2999 16.2999 16.8997 16.8997 16.9325 16.9325 17.6741 17.6741 17.6899 17.6899 17.8245 17.8245 18.0448 18.0448 18.2378 18.2378 18.2494 18.2494 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1994 0.0000 ( 7532 PWs) bands (ev): -46.6192 -46.6192 -46.6192 -46.6192 -46.6158 -46.6158 -46.6158 -46.6158 -20.9596 -20.9596 -20.9596 -20.9596 -20.9452 -20.9452 -20.9452 -20.9452 -13.3334 -13.3334 -13.3334 -13.3334 -13.2942 -13.2942 -13.2942 -13.2942 -13.2200 -13.2200 -13.2200 -13.2200 -13.1816 -13.1816 -13.1816 -13.1816 5.4830 5.4830 5.4830 5.4830 5.5985 5.5985 5.5985 5.5985 8.6372 8.6372 8.6372 8.6372 8.7615 8.7615 8.7615 8.7615 10.1869 10.1869 10.1869 10.1869 10.3322 10.3322 10.3322 10.3322 10.6422 10.6422 10.6422 10.6422 10.8127 10.8127 10.8127 10.8127 11.1784 11.1784 11.1784 11.1784 11.4946 11.4946 11.4946 11.4946 11.6507 11.6507 11.6507 11.6507 11.9331 11.9331 11.9331 11.9331 12.3975 12.3975 12.3975 12.3975 12.6893 12.6893 12.6893 12.6893 12.8826 12.8826 12.8826 12.8826 13.1023 13.1023 13.1023 13.1023 14.1511 14.1511 14.1511 14.1511 14.7610 14.7610 14.7610 14.7610 16.6746 16.6746 16.6746 16.6746 16.8388 16.8388 16.8388 16.8388 17.7675 17.7675 17.7675 17.7675 17.9212 17.9212 17.9212 17.9212 18.6394 18.6394 18.6394 18.6394 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1994 0.1729 ( 7522 PWs) bands (ev): -46.6192 -46.6192 -46.6192 -46.6192 -46.6158 -46.6158 -46.6158 -46.6158 -20.9595 -20.9595 -20.9595 -20.9595 -20.9452 -20.9452 -20.9452 -20.9452 -13.3349 -13.3349 -13.3349 -13.3349 -13.2933 -13.2933 -13.2931 -13.2931 -13.2214 -13.2214 -13.2214 -13.2214 -13.1798 -13.1798 -13.1796 -13.1796 5.5250 5.5250 5.5258 5.5258 5.6119 5.6119 5.6186 5.6186 8.4665 8.4665 8.4773 8.4773 8.9377 8.9377 8.9471 8.9471 9.9312 9.9312 10.0264 10.0264 10.1100 10.1100 10.1567 10.1567 10.5727 10.5727 10.5870 10.5870 10.6402 10.6402 10.6814 10.6814 11.1694 11.1694 11.1735 11.1735 11.5661 11.5661 11.5713 11.5713 11.8343 11.8343 11.8737 11.8737 12.0328 12.0328 12.0830 12.0830 12.3741 12.3741 12.4218 12.4218 12.6417 12.6417 12.6603 12.6603 13.0739 13.0739 13.1187 13.1187 13.3123 13.3123 13.3799 13.3799 14.3332 14.3332 14.3440 14.3440 14.7163 14.7163 14.7784 14.7784 16.2720 16.2720 16.2748 16.2748 16.7865 16.7865 16.7968 16.7968 17.7350 17.7350 17.7415 17.7415 17.9543 17.9543 17.9700 17.9700 18.6686 18.6686 18.6894 18.6894 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.6636 ev ! total energy = -809.27762275 Ry Harris-Foulkes estimate = -809.27762276 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.25173833 Ry hartree contribution = 84.35740195 Ry xc contribution = -288.67940337 Ry ewald contribution = -586.70372919 Ry smearing contrib. (-TS) = -0.00015381 Ry convergence has been achieved in 10 iterations Writing output data file HfGePt.save init_run : 3.33s CPU 3.50s WALL ( 1 calls) electrons : 89.76s CPU 92.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 2.76s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 77.44s CPU 78.26s WALL ( 10 calls) sum_band : 10.11s CPU 10.99s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 2.14s CPU 3.27s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 336 calls) cegterg : 74.29s CPU 75.05s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.64s WALL ( 160 calls) addusdens : 1.53s CPU 2.33s WALL ( 10 calls) Called by *egterg: h_psi : 38.17s CPU 38.65s WALL ( 763 calls) s_psi : 5.87s CPU 5.87s WALL ( 763 calls) g_psi : 0.08s CPU 0.11s WALL ( 587 calls) cdiaghg : 22.18s CPU 22.46s WALL ( 747 calls) cegterg:over : 3.88s CPU 3.88s WALL ( 587 calls) cegterg:upda : 3.12s CPU 3.10s WALL ( 587 calls) cegterg:last : 1.04s CPU 1.04s WALL ( 160 calls) cdiaghg:chol : 1.42s CPU 1.41s WALL ( 747 calls) cdiaghg:inve : 1.08s CPU 1.10s WALL ( 747 calls) cdiaghg:para : 1.78s CPU 1.92s WALL ( 1494 calls) Called by h_psi: h_psi:vloc : 27.82s CPU 28.25s WALL ( 763 calls) h_psi:vnl : 10.21s CPU 10.26s WALL ( 763 calls) add_vuspsi : 5.46s CPU 5.48s WALL ( 763 calls) General routines calbec : 6.28s CPU 6.33s WALL ( 923 calls) fft : 0.42s CPU 0.42s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 29.54s CPU 29.89s WALL ( 283724 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 11.17s CPU 11.60s WALL ( 284133 calls) PWSCF : 1m37.67s CPU 1m41.82s WALL This run was terminated on: 19: 6:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=