Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:48:50 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 56 24 6 4086 1149 168 Max 57 25 7 4095 1185 177 Sum 4087 1769 503 294583 83919 12567 bravais-lattice index = 14 lattice parameter (alat) = 7.4712 a.u. unit-cell volume = 1370.9358 (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 = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.471221 celldm(2)= 1.687475 celldm(3)= 1.948073 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 1.687475 0.000000 ) a(3) = ( 0.000000 0.000000 1.948073 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.592601 -0.000000 ) b(3) = ( 0.000000 0.000000 0.513328 ) 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Zr 4.00 91.22400 Zr( 1.00) Pd 18.00 106.42000 Pd( 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 ) ( 0.8437374 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9740363 ) 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 ) ( -0.8437374 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9740363 ) 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 ) ( -0.8437374 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9740363 ) 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 ) ( 0.8437374 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9740363 ) 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 0.1711093), wk = 0.0370370 k( 3) = ( 0.0000000 0.1975338 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1975338 0.1711093), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1711093), wk = 0.0740741 k( 7) = ( 0.1666667 0.1975338 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1975338 0.1711093), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1711093), wk = 0.0740741 k( 11) = ( 0.3333333 0.1975338 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1975338 0.1711093), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1711093), wk = 0.0370370 k( 15) = ( -0.5000000 0.1975338 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1975338 0.1711093), 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: 294583 G-vectors FFT dimensions: ( 60, 96, 120) Smooth grid: 83919 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 304, 124) NL pseudopotentials 0.59 Mb ( 152, 256) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4088) G-vector shells 0.02 Mb ( 2072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 304, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.97 Mb ( 256, 2, 124) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 103.98701, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.97E-04, avg # of iterations = 1.2 total cpu time spent up to now is 19.2 secs total energy = -1124.43153859 Ry Harris-Foulkes estimate = -1125.25255665 Ry estimated scf accuracy < 1.00549168 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 4.7 total cpu time spent up to now is 32.5 secs total energy = -1122.50062767 Ry Harris-Foulkes estimate = -1126.82939634 Ry estimated scf accuracy < 19.34389551 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 4.0 total cpu time spent up to now is 44.4 secs total energy = -1125.03458596 Ry Harris-Foulkes estimate = -1125.07803724 Ry estimated scf accuracy < 0.20902439 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.9 total cpu time spent up to now is 50.9 secs total energy = -1125.03645775 Ry Harris-Foulkes estimate = -1125.04964895 Ry estimated scf accuracy < 0.05168318 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58.1 secs total energy = -1125.04341680 Ry Harris-Foulkes estimate = -1125.04368808 Ry estimated scf accuracy < 0.00108333 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 6.2 total cpu time spent up to now is 73.0 secs total energy = -1125.04425842 Ry Harris-Foulkes estimate = -1125.04429180 Ry estimated scf accuracy < 0.00010963 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.3 total cpu time spent up to now is 79.9 secs total energy = -1125.04427304 Ry Harris-Foulkes estimate = -1125.04427428 Ry estimated scf accuracy < 0.00000229 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 91.4 secs total energy = -1125.04427469 Ry Harris-Foulkes estimate = -1125.04427492 Ry estimated scf accuracy < 0.00000057 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 100.4 secs total energy = -1125.04427476 Ry Harris-Foulkes estimate = -1125.04427482 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.9 total cpu time spent up to now is 107.0 secs total energy = -1125.04427477 Ry Harris-Foulkes estimate = -1125.04427478 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.9 total cpu time spent up to now is 116.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10467 PWs) bands (ev): -72.0673 -72.0673 -72.0672 -72.0672 -72.0602 -72.0602 -72.0602 -72.0602 -40.8989 -40.8989 -40.8988 -40.8988 -40.8769 -40.8769 -40.8765 -40.8765 -36.4623 -36.4623 -36.4622 -36.4622 -36.4436 -36.4436 -36.4427 -36.4427 -36.4071 -36.4071 -36.4067 -36.4067 -36.3638 -36.3638 -36.3632 -36.3632 2.1245 2.1245 3.5457 3.5457 3.6886 3.6886 3.8008 3.8008 7.2986 7.2986 7.4964 7.4964 7.9000 7.9000 7.9009 7.9009 8.0077 8.0077 8.0838 8.0838 8.2522 8.2522 8.2854 8.2854 8.5032 8.5032 8.5649 8.5649 8.7375 8.7375 9.0156 9.0156 9.1001 9.1001 9.2403 9.2403 9.4748 9.4748 9.5130 9.5130 9.7332 9.7332 9.7552 9.7552 10.0335 10.0335 10.0706 10.0706 10.2482 10.2482 10.4003 10.4003 10.7152 10.7152 11.0546 11.0546 11.3916 11.3916 11.9388 11.9388 12.1915 12.1915 12.3624 12.3624 12.3760 12.3760 12.4424 12.4424 12.6185 12.6185 12.6475 12.6475 13.6507 13.6507 13.8443 13.8443 13.9707 13.9707 14.1250 14.1250 14.1974 14.1974 14.3607 14.3607 14.6660 14.6660 15.2800 15.2800 15.5120 15.5120 15.5804 15.5804 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 0.1711 ( 10492 PWs) bands (ev): -72.0673 -72.0673 -72.0673 -72.0673 -72.0602 -72.0602 -72.0602 -72.0602 -40.8989 -40.8989 -40.8988 -40.8988 -40.8768 -40.8768 -40.8766 -40.8766 -36.4623 -36.4623 -36.4622 -36.4622 -36.4434 -36.4434 -36.4429 -36.4429 -36.4070 -36.4070 -36.4068 -36.4068 -36.3636 -36.3636 -36.3634 -36.3634 2.3785 2.3785 3.0113 3.0113 3.8271 3.8271 3.8353 3.8353 7.6101 7.6101 7.7053 7.7053 7.7258 7.7258 7.7785 7.7785 7.9462 7.9462 8.0913 8.0913 8.1924 8.1924 8.3428 8.3428 8.4427 8.4427 8.6929 8.6929 8.8670 8.8670 9.0584 9.0584 9.0815 9.0815 9.1607 9.1607 9.3093 9.3093 9.4055 9.4055 9.8636 9.8636 9.9416 9.9416 10.0527 10.0527 10.1625 10.1625 10.2970 10.2970 10.4512 10.4512 10.4972 10.4972 11.0490 11.0490 11.0826 11.0826 11.9014 11.9014 12.1047 12.1047 12.1320 12.1320 12.3106 12.3106 12.4947 12.4947 12.5966 12.5966 12.9113 12.9113 13.1393 13.1393 13.5976 13.5976 13.9017 13.9017 14.3748 14.3748 14.5504 14.5504 14.6965 14.6965 14.8096 14.8096 15.0525 15.0525 15.1072 15.1072 15.2663 15.2663 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 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1975-0.0000 ( 10467 PWs) bands (ev): -72.0673 -72.0673 -72.0673 -72.0673 -72.0602 -72.0602 -72.0602 -72.0602 -40.8989 -40.8989 -40.8988 -40.8988 -40.8768 -40.8768 -40.8766 -40.8766 -36.4623 -36.4623 -36.4622 -36.4622 -36.4434 -36.4434 -36.4429 -36.4429 -36.4070 -36.4070 -36.4068 -36.4068 -36.3637 -36.3637 -36.3634 -36.3634 2.4623 2.4623 3.2640 3.2640 3.6243 3.6243 3.7158 3.7158 7.1690 7.1690 7.3265 7.3265 7.6213 7.6213 7.8739 7.8739 7.9636 7.9636 8.1230 8.1230 8.1776 8.1776 8.2528 8.2528 8.6622 8.6622 8.7399 8.7399 8.8218 8.8218 8.9679 8.9679 9.0416 9.0416 9.1865 9.1865 9.6823 9.6823 9.7288 9.7288 9.9178 9.9178 9.9626 9.9626 10.0048 10.0048 10.1335 10.1335 10.2122 10.2122 10.3638 10.3638 10.6042 10.6042 11.3333 11.3333 11.5258 11.5258 11.8165 11.8165 11.9695 11.9695 12.2671 12.2671 12.3138 12.3138 12.3651 12.3651 12.7118 12.7118 12.9888 12.9888 13.3713 13.3713 13.5914 13.5914 13.7263 13.7263 14.1018 14.1018 14.2832 14.2832 14.9578 14.9578 15.0867 15.0867 15.4513 15.4513 15.6256 15.6256 15.7147 15.7147 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 0.9456 0.9456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1975 0.1711 ( 10489 PWs) bands (ev): -72.0673 -72.0673 -72.0673 -72.0673 -72.0602 -72.0602 -72.0602 -72.0602 -40.8989 -40.8989 -40.8989 -40.8989 -40.8767 -40.8767 -40.8766 -40.8766 -36.4623 -36.4623 -36.4623 -36.4623 -36.4433 -36.4433 -36.4430 -36.4430 -36.4069 -36.4069 -36.4068 -36.4068 -36.3636 -36.3636 -36.3635 -36.3635 2.6851 2.6851 3.1944 3.1944 3.4413 3.4413 3.6577 3.6577 7.2969 7.2969 7.3373 7.3373 7.4988 7.4988 7.6673 7.6673 8.0388 8.0388 8.1351 8.1351 8.2358 8.2358 8.2796 8.2796 8.5904 8.5904 8.6641 8.6641 8.9758 8.9758 9.0894 9.0894 9.1704 9.1704 9.3070 9.3070 9.5152 9.5152 9.6598 9.6598 9.7661 9.7661 9.8990 9.8990 10.1080 10.1080 10.2465 10.2465 10.3923 10.3923 10.6236 10.6236 10.7807 10.7807 10.9651 10.9651 11.4577 11.4577 11.7952 11.7952 11.8378 11.8378 12.0219 12.0219 12.3400 12.3400 12.6163 12.6163 12.7563 12.7563 12.8126 12.8126 13.0919 13.0919 13.2253 13.2253 14.1673 14.1673 14.3645 14.3645 14.5156 14.5156 14.6172 14.6172 15.1070 15.1070 15.3124 15.3124 15.4105 15.4105 15.5292 15.5292 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 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10472 PWs) bands (ev): -72.0668 -72.0668 -72.0668 -72.0668 -72.0606 -72.0606 -72.0606 -72.0606 -40.8976 -40.8976 -40.8975 -40.8975 -40.8785 -40.8785 -40.8782 -40.8782 -36.4622 -36.4622 -36.4621 -36.4621 -36.4465 -36.4465 -36.4457 -36.4457 -36.4028 -36.4028 -36.4025 -36.4025 -36.3661 -36.3661 -36.3657 -36.3657 2.3791 2.3791 3.6717 3.6717 3.7391 3.7391 3.8152 3.8152 7.4596 7.4596 7.5475 7.5475 7.8953 7.8953 7.9814 7.9814 8.1438 8.1438 8.1939 8.1939 8.2341 8.2341 8.4870 8.4870 8.5485 8.5485 8.7286 8.7286 8.7894 8.7894 8.9052 8.9052 8.9199 8.9199 9.2457 9.2457 9.4093 9.4093 9.5630 9.5630 9.6253 9.6253 9.7833 9.7833 9.9224 9.9224 10.1108 10.1108 10.1844 10.1844 10.2703 10.2703 10.5995 10.5995 11.1230 11.1230 11.2892 11.2892 11.5200 11.5200 11.7375 11.7375 12.1044 12.1044 12.1472 12.1472 12.3816 12.3816 12.4145 12.4145 12.4907 12.4907 13.5902 13.5902 13.8449 13.8449 13.9182 13.9182 14.1301 14.1301 14.2872 14.2872 14.6612 14.6612 14.9254 14.9254 15.0014 15.0014 15.2992 15.2992 15.6140 15.6140 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 0.1711 ( 10475 PWs) bands (ev): -72.0668 -72.0668 -72.0668 -72.0668 -72.0606 -72.0606 -72.0606 -72.0606 -40.8976 -40.8976 -40.8975 -40.8975 -40.8784 -40.8784 -40.8782 -40.8782 -36.4622 -36.4622 -36.4621 -36.4621 -36.4463 -36.4463 -36.4459 -36.4459 -36.4028 -36.4028 -36.4026 -36.4026 -36.3660 -36.3660 -36.3658 -36.3658 2.6139 2.6139 3.1868 3.1868 3.8474 3.8474 3.8740 3.8740 7.5697 7.5697 7.7734 7.7734 7.8756 7.8756 7.9314 7.9314 7.9787 7.9787 8.1667 8.1667 8.3380 8.3380 8.4963 8.4963 8.5336 8.5336 8.6343 8.6343 8.8635 8.8635 8.9405 8.9405 9.0211 9.0211 9.1543 9.1543 9.2988 9.2988 9.4289 9.4289 9.6883 9.6883 9.8081 9.8081 9.9161 9.9161 10.0651 10.0651 10.4122 10.4122 10.5041 10.5041 10.7499 10.7499 10.8767 10.8767 10.9472 10.9472 11.5812 11.5812 11.6154 11.6154 11.9096 11.9096 12.1227 12.1227 12.3825 12.3825 12.5112 12.5112 12.5900 12.5900 13.3271 13.3271 13.3679 13.3679 14.3026 14.3026 14.3391 14.3391 14.6203 14.6203 14.7281 14.7281 14.8056 14.8056 15.1158 15.1158 15.2014 15.2014 15.2976 15.2976 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 0.1975-0.0000 ( 10482 PWs) bands (ev): -72.0668 -72.0668 -72.0668 -72.0668 -72.0607 -72.0607 -72.0606 -72.0606 -40.8976 -40.8976 -40.8975 -40.8975 -40.8784 -40.8784 -40.8782 -40.8782 -36.4623 -36.4623 -36.4621 -36.4621 -36.4463 -36.4463 -36.4459 -36.4459 -36.4028 -36.4028 -36.4026 -36.4026 -36.3660 -36.3660 -36.3658 -36.3658 2.6843 2.6843 3.3806 3.3806 3.7244 3.7244 3.7738 3.7738 7.3860 7.3860 7.5047 7.5047 7.5253 7.5253 7.8221 7.8221 8.0876 8.0876 8.1485 8.1485 8.3893 8.3893 8.4426 8.4426 8.6624 8.6624 8.7738 8.7738 8.8426 8.8426 8.8609 8.8609 9.0478 9.0478 9.1961 9.1961 9.4613 9.4613 9.5934 9.5934 9.6725 9.6725 9.8086 9.8086 9.9806 9.9806 10.0405 10.0405 10.2783 10.2783 10.3737 10.3737 10.6692 10.6692 11.1206 11.1206 11.4521 11.4521 11.5737 11.5737 11.9119 11.9119 12.0896 12.0896 12.1915 12.1915 12.3615 12.3615 12.5693 12.5693 12.6126 12.6126 13.2816 13.2816 13.5027 13.5027 13.8680 13.8680 13.9490 13.9490 14.4523 14.4523 14.9704 14.9704 15.0448 15.0448 15.2116 15.2116 15.4951 15.4951 15.9616 15.9616 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 0.1975 0.1711 ( 10494 PWs) bands (ev): -72.0668 -72.0668 -72.0668 -72.0668 -72.0607 -72.0607 -72.0606 -72.0606 -40.8976 -40.8976 -40.8975 -40.8975 -40.8784 -40.8784 -40.8783 -40.8783 -36.4622 -36.4622 -36.4621 -36.4621 -36.4462 -36.4462 -36.4460 -36.4460 -36.4027 -36.4027 -36.4026 -36.4026 -36.3660 -36.3660 -36.3659 -36.3659 2.8871 2.8871 3.3358 3.3358 3.5466 3.5466 3.7314 3.7314 7.4253 7.4253 7.4947 7.4947 7.6220 7.6220 7.6778 7.6778 8.0802 8.0802 8.2042 8.2042 8.2968 8.2968 8.4287 8.4287 8.5898 8.5898 8.6774 8.6774 8.9381 8.9381 9.0388 9.0388 9.1581 9.1581 9.2658 9.2658 9.4353 9.4353 9.4805 9.4805 9.6354 9.6354 9.7400 9.7400 10.0097 10.0097 10.1283 10.1283 10.4053 10.4053 10.5353 10.5353 10.7256 10.7256 10.9078 10.9078 11.2005 11.2005 11.5111 11.5111 11.7719 11.7719 11.9106 11.9106 12.3676 12.3676 12.4577 12.4577 12.6569 12.6569 12.8781 12.8781 13.3811 13.3811 13.6257 13.6257 13.8255 13.8255 13.9836 13.9836 14.4549 14.4549 14.5884 14.5884 14.9004 14.9004 14.9633 14.9633 15.5650 15.5650 15.7256 15.7256 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 ( 10526 PWs) bands (ev): -72.0655 -72.0655 -72.0655 -72.0655 -72.0619 -72.0619 -72.0619 -72.0619 -40.8939 -40.8939 -40.8938 -40.8938 -40.8828 -40.8828 -40.8827 -40.8827 -36.4612 -36.4612 -36.4610 -36.4610 -36.4523 -36.4523 -36.4519 -36.4519 -36.3932 -36.3932 -36.3931 -36.3931 -36.3727 -36.3727 -36.3725 -36.3725 3.0432 3.0432 3.8197 3.8197 3.8383 3.8383 3.8919 3.8919 7.5270 7.5270 7.6223 7.6223 7.9982 7.9982 8.0181 8.0181 8.1947 8.1947 8.4517 8.4517 8.5363 8.5363 8.6104 8.6104 8.6455 8.6455 8.7973 8.7973 8.8633 8.8633 8.9435 8.9435 9.0538 9.0538 9.2400 9.2400 9.3956 9.3956 9.5669 9.5669 9.7254 9.7254 9.7542 9.7542 9.8815 9.8815 9.9190 9.9190 10.0991 10.0991 10.3933 10.3933 10.4564 10.4564 10.4908 10.4908 10.6006 10.6006 11.1050 11.1050 11.2547 11.2547 11.3927 11.3927 11.6718 11.6718 12.0866 12.0866 12.4291 12.4291 12.4927 12.4927 13.5856 13.5856 13.7195 13.7195 14.2115 14.2115 14.2950 14.2950 14.4105 14.4105 14.4753 14.4753 14.7541 14.7541 14.7759 14.7759 15.5340 15.5340 15.6759 15.6759 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 0.1711 ( 10507 PWs) bands (ev): -72.0655 -72.0655 -72.0655 -72.0655 -72.0619 -72.0619 -72.0619 -72.0619 -40.8939 -40.8939 -40.8938 -40.8938 -40.8828 -40.8828 -40.8827 -40.8827 -36.4611 -36.4611 -36.4610 -36.4610 -36.4522 -36.4522 -36.4520 -36.4520 -36.3932 -36.3932 -36.3931 -36.3931 -36.3727 -36.3727 -36.3725 -36.3725 3.2120 3.2120 3.5811 3.5811 3.8729 3.8729 3.9203 3.9203 7.4526 7.4526 7.5653 7.5653 8.0901 8.0901 8.1577 8.1577 8.2754 8.2754 8.2824 8.2824 8.3607 8.3607 8.4727 8.4727 8.6745 8.6745 8.8105 8.8105 8.8689 8.8689 8.9820 8.9820 9.0467 9.0467 9.1655 9.1655 9.3670 9.3670 9.4945 9.4945 9.7460 9.7460 9.7949 9.7949 9.9268 9.9268 10.0323 10.0323 10.2897 10.2897 10.4182 10.4182 10.4287 10.4287 10.7140 10.7140 10.8685 10.8685 10.9323 10.9323 11.1063 11.1063 11.6659 11.6659 11.7729 11.7729 11.8427 11.8427 12.3561 12.3561 12.3769 12.3769 13.0818 13.0818 13.4734 13.4734 14.1734 14.1734 14.2379 14.2379 14.6385 14.6385 14.8661 14.8661 14.8942 14.8942 15.1483 15.1483 15.4376 15.4376 15.5166 15.5166 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 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1975-0.0000 ( 10499 PWs) bands (ev): -72.0655 -72.0655 -72.0655 -72.0655 -72.0619 -72.0619 -72.0619 -72.0619 -40.8939 -40.8939 -40.8938 -40.8938 -40.8828 -40.8828 -40.8827 -40.8827 -36.4612 -36.4612 -36.4610 -36.4610 -36.4522 -36.4522 -36.4520 -36.4520 -36.3932 -36.3932 -36.3930 -36.3930 -36.3727 -36.3727 -36.3725 -36.3725 3.2440 3.2440 3.6384 3.6384 3.8654 3.8654 3.8945 3.8945 7.3605 7.3605 7.4456 7.4456 7.7647 7.7647 8.0370 8.0370 8.3900 8.3900 8.4759 8.4759 8.5281 8.5281 8.6006 8.6006 8.6505 8.6505 8.7615 8.7615 8.8790 8.8790 8.9795 8.9795 9.1141 9.1141 9.2396 9.2396 9.3300 9.3300 9.4419 9.4419 9.6224 9.6224 9.7010 9.7010 9.9156 9.9156 9.9888 9.9888 10.1929 10.1929 10.2971 10.2971 10.5094 10.5094 10.5854 10.5854 11.0004 11.0004 11.2729 11.2729 11.4136 11.4136 11.4606 11.4606 11.8593 11.8593 12.0365 12.0365 12.1802 12.1802 12.2507 12.2507 13.4025 13.4025 13.4615 13.4615 13.7726 13.7726 14.1686 14.1686 14.7281 14.7281 14.8772 14.8772 15.1126 15.1126 15.1612 15.1612 15.4273 15.4273 15.9846 15.9846 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 0.1975 0.1711 ( 10497 PWs) bands (ev): -72.0655 -72.0655 -72.0655 -72.0655 -72.0619 -72.0619 -72.0619 -72.0619 -40.8939 -40.8939 -40.8938 -40.8938 -40.8828 -40.8828 -40.8827 -40.8827 -36.4611 -36.4611 -36.4611 -36.4611 -36.4522 -36.4522 -36.4520 -36.4520 -36.3931 -36.3931 -36.3931 -36.3931 -36.3726 -36.3726 -36.3726 -36.3726 3.3818 3.3818 3.6433 3.6433 3.7625 3.7625 3.8617 3.8617 7.4110 7.4110 7.5459 7.5459 7.6358 7.6358 7.9169 7.9169 8.2868 8.2868 8.4373 8.4373 8.4799 8.4799 8.6044 8.6044 8.7070 8.7070 8.7857 8.7857 8.8823 8.8823 8.9765 8.9765 9.1130 9.1130 9.1825 9.1825 9.3024 9.3024 9.4214 9.4214 9.6158 9.6158 9.6877 9.6877 9.8919 9.8919 10.0155 10.0155 10.2321 10.2321 10.3526 10.3526 10.4957 10.4957 10.6195 10.6195 10.9530 10.9530 11.1749 11.1749 11.5029 11.5029 11.6404 11.6404 11.9525 11.9525 12.2809 12.2809 12.3861 12.3861 12.4282 12.4282 13.1639 13.1639 13.5335 13.5335 13.7114 13.7114 14.0201 14.0201 14.5359 14.5359 14.8156 14.8156 15.0979 15.0979 15.2991 15.2991 15.5911 15.5911 15.8961 15.8961 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 ( 10538 PWs) bands (ev): -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -40.8885 -40.8885 -40.8885 -40.8885 -40.8884 -40.8884 -40.8884 -40.8884 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.3823 -36.3823 -36.3823 -36.3823 -36.3822 -36.3822 -36.3822 -36.3822 3.7329 3.7329 3.7329 3.7329 3.8478 3.8478 3.8478 3.8478 7.5617 7.5617 7.5617 7.5617 7.7788 7.7788 7.7788 7.7788 8.3645 8.3645 8.3645 8.3645 8.7926 8.7926 8.7926 8.7926 8.9236 8.9236 8.9236 8.9236 9.0135 9.0135 9.0135 9.0135 9.2094 9.2094 9.2094 9.2094 9.6307 9.6307 9.6307 9.6307 9.7185 9.7185 9.7185 9.7185 9.7891 9.7891 9.7891 9.7891 9.9735 9.9735 9.9735 9.9735 10.5818 10.5818 10.5818 10.5818 10.7990 10.7990 10.7990 10.7990 11.1309 11.1309 11.1309 11.1309 11.1876 11.1876 11.1876 11.1876 12.5136 12.5136 12.5136 12.5136 13.8806 13.8806 13.8806 13.8806 14.1908 14.1908 14.1908 14.1908 14.3837 14.3837 14.3837 14.3837 14.8963 14.8963 14.8963 14.8963 15.3816 15.3816 15.3816 15.3816 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 0.1711 ( 10522 PWs) bands (ev): -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -40.8885 -40.8885 -40.8885 -40.8885 -40.8884 -40.8884 -40.8884 -40.8884 -36.4578 -36.4578 -36.4578 -36.4578 -36.4576 -36.4576 -36.4576 -36.4576 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3822 -36.3822 3.7739 3.7739 3.7782 3.7782 3.8336 3.8336 3.8391 3.8391 7.3064 7.3064 7.3087 7.3087 7.9834 7.9834 7.9952 7.9952 8.3314 8.3314 8.3438 8.3438 8.6124 8.6124 8.6179 8.6179 8.7981 8.7981 8.8173 8.8173 8.9779 8.9779 9.0260 9.0260 9.2188 9.2188 9.2300 9.2300 9.6177 9.6177 9.6194 9.6194 9.8218 9.8218 9.8274 9.8274 9.9738 9.9738 10.0001 10.0001 10.1103 10.1103 10.1225 10.1225 10.5146 10.5146 10.5303 10.5303 10.9148 10.9148 10.9199 10.9199 11.1086 11.1086 11.1423 11.1423 11.3826 11.3826 11.3849 11.3849 12.2522 12.2522 12.2617 12.2617 13.3510 13.3510 13.3536 13.3536 14.0568 14.0568 14.0669 14.0669 14.8028 14.8028 14.8258 14.8258 15.1365 15.1365 15.1616 15.1616 15.4562 15.4562 15.4598 15.4598 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 0.1975 0.0000 ( 10510 PWs) bands (ev): -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -40.8885 -40.8885 -40.8885 -40.8885 -40.8884 -40.8884 -40.8884 -40.8884 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.4577 -36.3823 -36.3823 -36.3823 -36.3823 -36.3822 -36.3822 -36.3822 -36.3822 3.7819 3.7819 3.7819 3.7819 3.8389 3.8389 3.8389 3.8389 7.4581 7.4581 7.4581 7.4581 7.5896 7.5896 7.5896 7.5896 8.5940 8.5940 8.5940 8.5940 8.7817 8.7817 8.7817 8.7817 8.8743 8.8743 8.8743 8.8743 8.9654 8.9654 8.9654 8.9654 9.4133 9.4133 9.4133 9.4133 9.5241 9.5241 9.5241 9.5241 9.7132 9.7132 9.7132 9.7132 9.8595 9.8595 9.8595 9.8595 10.1373 10.1373 10.1373 10.1373 10.4325 10.4325 10.4325 10.4325 10.7835 10.7835 10.7835 10.7835 10.8564 10.8564 10.8564 10.8564 11.5723 11.5723 11.5723 11.5723 12.1036 12.1036 12.1036 12.1036 13.7132 13.7132 13.7132 13.7132 13.9456 13.9456 13.9456 13.9456 15.1001 15.1001 15.1001 15.1001 15.1698 15.1698 15.1698 15.1698 15.6949 15.6949 15.6949 15.6949 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 0.1975 0.1711 ( 10498 PWs) bands (ev): -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -72.0637 -40.8885 -40.8885 -40.8885 -40.8885 -40.8884 -40.8884 -40.8884 -40.8884 -36.4578 -36.4578 -36.4578 -36.4578 -36.4577 -36.4577 -36.4576 -36.4576 -36.3823 -36.3823 -36.3823 -36.3823 -36.3822 -36.3822 -36.3822 -36.3822 3.8082 3.8082 3.8100 3.8100 3.8379 3.8379 3.8409 3.8409 7.3650 7.3650 7.3663 7.3663 7.7001 7.7001 7.7051 7.7051 8.4725 8.4725 8.5229 8.5229 8.6060 8.6060 8.6147 8.6147 8.8352 8.8352 8.8659 8.8659 8.9190 8.9190 8.9370 8.9370 9.3302 9.3302 9.3522 9.3522 9.5269 9.5269 9.5385 9.5385 9.6881 9.6881 9.6970 9.6970 9.9283 9.9283 9.9390 9.9390 10.1233 10.1233 10.1372 10.1372 10.4077 10.4077 10.4219 10.4219 10.9422 10.9422 10.9597 10.9597 11.0731 11.0731 11.1015 11.1015 11.8148 11.8148 11.8226 11.8226 12.1696 12.1696 12.1801 12.1801 13.3898 13.3898 13.3930 13.3930 13.8783 13.8783 13.8822 13.8822 15.0902 15.0902 15.0976 15.0976 15.2891 15.2891 15.2940 15.2940 15.7424 15.7424 15.7429 15.7429 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 13.0276 ev ! total energy = -1125.04427478 Ry Harris-Foulkes estimate = -1125.04427478 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -659.78388264 Ry hartree contribution = 381.75623807 Ry xc contribution = -176.62642520 Ry ewald contribution = -670.39016783 Ry smearing contrib. (-TS) = -0.00003718 Ry convergence has been achieved in 11 iterations Writing output data file ZrGePd.save init_run : 3.93s CPU 4.09s WALL ( 1 calls) electrons : 109.25s CPU 111.21s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 3.57s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 96.34s CPU 97.26s WALL ( 12 calls) sum_band : 11.61s CPU 12.18s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 1.04s CPU 1.53s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 400 calls) cegterg : 94.66s CPU 95.46s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.13s WALL ( 192 calls) addusdens : 0.62s CPU 1.00s WALL ( 12 calls) Called by *egterg: h_psi : 50.01s CPU 50.86s WALL ( 822 calls) s_psi : 9.49s CPU 9.49s WALL ( 822 calls) g_psi : 0.07s CPU 0.08s WALL ( 614 calls) cdiaghg : 27.03s CPU 27.16s WALL ( 790 calls) cegterg:over : 4.52s CPU 4.49s WALL ( 614 calls) cegterg:upda : 2.80s CPU 2.75s WALL ( 614 calls) cegterg:last : 1.03s CPU 1.01s WALL ( 192 calls) cdiaghg:chol : 1.16s CPU 1.17s WALL ( 790 calls) cdiaghg:inve : 0.81s CPU 0.88s WALL ( 790 calls) cdiaghg:para : 2.00s CPU 1.97s WALL ( 1580 calls) Called by h_psi: h_psi:vloc : 42.10s CPU 42.91s WALL ( 822 calls) h_psi:vnl : 7.71s CPU 7.80s WALL ( 822 calls) add_vuspsi : 3.84s CPU 3.86s WALL ( 822 calls) General routines calbec : 5.22s CPU 5.29s WALL ( 1014 calls) fft : 0.32s CPU 0.35s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 47.09s CPU 47.93s WALL ( 317548 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 34.53s CPU 34.95s WALL ( 318010 calls) PWSCF : 1m59.80s CPU 2m 3.75s WALL This run was terminated on: 21:50:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=