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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 51 37 10 2475 1507 230 Max 52 38 11 2484 1530 239 Sum 1867 1349 389 89293 54773 8473 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 1218.3228 (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 = 266.0000 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)= 7.199856 celldm(2)= 1.706037 celldm(3)= 1.913386 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 1.706037 0.000000 ) a(3) = ( 0.000000 0.000000 1.913386 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.586154 -0.000000 ) b(3) = ( 0.000000 0.000000 0.522634 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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) Ni 10.00 58.69340 Ni( 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 ) ( 0.8530184 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9566929 ) 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 ) ( 0.8530184 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9566929 ) 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 ) ( 0.8530184 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9566929 ) 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 ) ( 0.8530184 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9566929 ) 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 0.1742112), wk = 0.0370370 k( 3) = ( 0.0000000 0.1953846 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1953846 0.1742112), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1742112), wk = 0.0740741 k( 7) = ( 0.1666667 0.1953846 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1953846 0.1742112), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1742112), wk = 0.0740741 k( 11) = ( 0.3333333 0.1953846 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1953846 0.1742112), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1742112), wk = 0.0370370 k( 15) = ( -0.5000000 0.1953846 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1953846 0.1742112), 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: 89293 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 54773 G-vectors FFT dimensions: ( 32, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 404, 124) NL pseudopotentials 1.01 Mb ( 202, 328) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2477) G-vector shells 0.01 Mb ( 1248) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 404, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 103.98894, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 51.6 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 10.7 secs total energy = -948.56585653 Ry Harris-Foulkes estimate = -951.03177392 Ry estimated scf accuracy < 2.88827119 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 5.9 total cpu time spent up to now is 22.5 secs total energy = -937.73427950 Ry Harris-Foulkes estimate = -964.83551539 Ry estimated scf accuracy < 196.57038094 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 4.1 total cpu time spent up to now is 32.8 secs total energy = -950.68411427 Ry Harris-Foulkes estimate = -950.75989920 Ry estimated scf accuracy < 0.62759188 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.5 secs total energy = -950.65666110 Ry Harris-Foulkes estimate = -950.70092474 Ry estimated scf accuracy < 0.27507471 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 42.2 secs total energy = -950.66459241 Ry Harris-Foulkes estimate = -950.67233047 Ry estimated scf accuracy < 0.02028052 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 4.5 total cpu time spent up to now is 52.3 secs total energy = -950.67288706 Ry Harris-Foulkes estimate = -950.67595992 Ry estimated scf accuracy < 0.01230699 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.8 total cpu time spent up to now is 57.3 secs total energy = -950.67375289 Ry Harris-Foulkes estimate = -950.67385811 Ry estimated scf accuracy < 0.00050718 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 4.3 total cpu time spent up to now is 65.9 secs total energy = -950.67392391 Ry Harris-Foulkes estimate = -950.67393794 Ry estimated scf accuracy < 0.00002855 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 72.7 secs total energy = -950.67392686 Ry Harris-Foulkes estimate = -950.67392903 Ry estimated scf accuracy < 0.00000764 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 2.1 total cpu time spent up to now is 78.2 secs total energy = -950.67392712 Ry Harris-Foulkes estimate = -950.67392767 Ry estimated scf accuracy < 0.00000292 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 1.8 total cpu time spent up to now is 83.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6815 PWs) bands (ev): -47.7435 -47.7435 -47.7353 -47.7353 -47.7288 -47.7288 -47.7207 -47.7207 -22.1155 -22.1155 -22.0826 -22.0826 -22.0664 -22.0664 -22.0303 -22.0303 -14.5138 -14.5138 -14.4836 -14.4836 -14.4631 -14.4631 -14.4247 -14.4247 -14.3286 -14.3286 -14.3189 -14.3189 -14.2581 -14.2581 -14.2426 -14.2426 2.4275 2.4275 4.3284 4.3284 4.8496 4.8496 4.9493 4.9493 7.8898 7.8898 8.1784 8.1784 9.0384 9.0384 9.3733 9.3733 10.0192 10.0192 10.3383 10.3383 10.6938 10.6938 10.7362 10.7362 10.7716 10.7716 10.8663 10.8663 11.1668 11.1668 11.2768 11.2768 11.5216 11.5216 11.6006 11.6006 11.6829 11.6829 11.7027 11.7027 11.7571 11.7571 11.8725 11.8725 11.9078 11.9078 12.0930 12.0930 12.1824 12.1824 12.2915 12.2915 12.3096 12.3096 12.4806 12.4806 12.8986 12.8986 13.0683 13.0683 13.2150 13.2150 13.2752 13.2752 13.3271 13.3271 13.5115 13.5115 13.8678 13.8678 13.8847 13.8847 14.9179 14.9179 15.1865 15.1865 15.2886 15.2886 15.3023 15.3023 15.5751 15.5751 15.8311 15.8311 16.0704 16.0704 16.5113 16.5113 17.1906 17.1906 17.2001 17.2001 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 0.1742 ( 6836 PWs) bands (ev): -47.7421 -47.7421 -47.7384 -47.7384 -47.7257 -47.7257 -47.7221 -47.7221 -22.1104 -22.1104 -22.0965 -22.0965 -22.0518 -22.0518 -22.0364 -22.0364 -14.5084 -14.5084 -14.4951 -14.4951 -14.4486 -14.4486 -14.4310 -14.4310 -14.3254 -14.3254 -14.3204 -14.3204 -14.2568 -14.2568 -14.2487 -14.2487 2.7499 2.7499 3.5897 3.5897 4.9970 4.9970 5.0505 5.0505 8.0964 8.0964 8.8819 8.8819 8.9482 8.9482 9.2925 9.2925 9.6196 9.6196 10.3517 10.3517 10.4021 10.4021 10.6410 10.6410 10.8944 10.8944 10.9180 10.9180 11.1365 11.1365 11.3022 11.3022 11.4630 11.4630 11.5450 11.5450 11.6712 11.6712 11.8114 11.8114 11.8461 11.8461 11.9198 11.9198 11.9826 11.9826 12.0912 12.0912 12.1267 12.1267 12.2327 12.2327 12.2757 12.2757 12.4665 12.4665 12.5207 12.5207 12.9279 12.9279 13.3620 13.3620 13.4316 13.4316 13.5358 13.5358 13.5554 13.5554 13.6627 13.6627 14.1295 14.1295 14.2001 14.2001 14.7482 14.7482 15.1055 15.1055 15.6998 15.6998 15.8585 15.8586 15.9443 15.9443 16.1067 16.1067 16.6671 16.6671 16.9675 16.9675 17.1447 17.1447 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 0.0153 0.0153 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1954-0.0000 ( 6821 PWs) bands (ev): -47.7414 -47.7414 -47.7373 -47.7373 -47.7268 -47.7268 -47.7227 -47.7227 -22.1074 -22.1074 -22.0910 -22.0910 -22.0571 -22.0571 -22.0391 -22.0391 -14.4865 -14.4865 -14.4729 -14.4729 -14.4306 -14.4306 -14.4232 -14.4232 -14.3738 -14.3738 -14.3497 -14.3497 -14.2545 -14.2545 -14.2455 -14.2455 2.8574 2.8574 3.9739 3.9739 4.5255 4.5255 4.8305 4.8305 7.8874 7.8874 8.0497 8.0497 8.9673 8.9673 10.2621 10.2621 10.2897 10.2897 10.4326 10.4326 10.4531 10.4531 10.6500 10.6500 10.8175 10.8175 10.8678 10.8678 11.1372 11.1372 11.4783 11.4783 11.5691 11.5691 11.5799 11.5799 11.6175 11.6175 11.7250 11.7250 11.7801 11.7801 11.8730 11.8730 12.0601 12.0601 12.1289 12.1289 12.1581 12.1581 12.2832 12.2832 12.3753 12.3753 12.6212 12.6212 12.6494 12.6494 12.8349 12.8349 13.1711 13.1711 13.2573 13.2573 13.3403 13.3403 13.7020 13.7020 13.9641 13.9641 14.0188 14.0188 14.7327 14.7327 14.7756 14.7756 14.8847 14.8847 15.1418 15.1418 15.4167 15.4167 16.1488 16.1488 16.3553 16.3553 16.6903 16.6903 17.2413 17.2413 17.2745 17.2745 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 0.9997 0.9997 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1954 0.1742 ( 6829 PWs) bands (ev): -47.7406 -47.7406 -47.7386 -47.7386 -47.7255 -47.7255 -47.7236 -47.7236 -22.1041 -22.1041 -22.0962 -22.0962 -22.0516 -22.0516 -22.0430 -22.0430 -14.4819 -14.4819 -14.4749 -14.4749 -14.4280 -14.4280 -14.4242 -14.4242 -14.3693 -14.3693 -14.3571 -14.3571 -14.2533 -14.2533 -14.2487 -14.2487 3.1536 3.1536 3.8926 3.8926 4.2141 4.2141 4.6496 4.6496 8.2824 8.2824 8.5424 8.5424 8.8582 8.8582 9.5479 9.5479 10.3102 10.3102 10.5470 10.5470 10.6176 10.6176 10.7890 10.7890 10.8680 10.8680 10.9409 10.9409 11.0973 11.0973 11.2147 11.2147 11.4880 11.4880 11.6519 11.6519 11.7213 11.7213 11.7536 11.7536 11.8212 11.8212 11.9162 11.9162 11.9580 11.9580 12.0624 12.0624 12.1053 12.1053 12.2425 12.2425 12.2936 12.2936 12.5115 12.5115 12.6930 12.6930 12.8595 12.8595 12.9474 12.9474 13.0407 13.0407 13.6304 13.6304 13.8767 13.8767 13.9361 13.9361 13.9921 13.9921 14.2910 14.2910 14.3264 14.3264 15.2328 15.2328 15.6003 15.6003 15.7611 15.7611 15.9477 15.9477 16.4468 16.4468 16.7225 16.7225 17.0453 17.0453 17.1224 17.1224 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6850 PWs) bands (ev): -47.7421 -47.7421 -47.7339 -47.7339 -47.7293 -47.7293 -47.7213 -47.7213 -22.1148 -22.1148 -22.0822 -22.0822 -22.0720 -22.0720 -22.0368 -22.0368 -14.5167 -14.5167 -14.5031 -14.5031 -14.4417 -14.4417 -14.4352 -14.4352 -14.3489 -14.3489 -14.3258 -14.3258 -14.2684 -14.2684 -14.2498 -14.2498 2.7493 2.7493 4.5440 4.5440 4.9187 4.9187 4.9556 4.9556 8.1136 8.1136 8.4490 8.4490 8.9945 8.9945 9.6174 9.6174 10.1225 10.1225 10.1884 10.1884 10.2383 10.2383 10.3313 10.3313 10.7898 10.7898 10.9563 10.9563 11.1003 11.1003 11.1322 11.1322 11.5201 11.5201 11.5632 11.5632 11.6370 11.6370 11.6730 11.6730 11.7280 11.7280 11.7882 11.7882 11.9186 11.9186 12.1041 12.1041 12.1444 12.1444 12.2167 12.2167 12.2450 12.2450 12.6527 12.6527 12.6898 12.6898 12.7399 12.7399 12.8066 12.8066 13.1232 13.1232 13.3070 13.3070 13.4629 13.4629 13.5858 13.5858 13.7818 13.7818 14.6476 14.6476 14.8635 14.8635 15.2068 15.2068 15.2888 15.2888 15.6074 15.6074 16.2585 16.2585 16.4582 16.4582 16.6365 16.6365 16.7103 16.7103 16.9447 16.9447 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 0.1742 ( 6837 PWs) bands (ev): -47.7407 -47.7407 -47.7372 -47.7372 -47.7261 -47.7261 -47.7226 -47.7226 -22.1099 -22.1099 -22.0966 -22.0966 -22.0569 -22.0569 -22.0423 -22.0423 -14.5145 -14.5145 -14.5015 -14.5015 -14.4459 -14.4459 -14.4370 -14.4370 -14.3426 -14.3426 -14.3252 -14.3252 -14.2686 -14.2686 -14.2543 -14.2543 3.0556 3.0556 3.8482 3.8482 5.0065 5.0065 5.0817 5.0817 8.3882 8.3882 9.1046 9.1046 9.1779 9.1779 9.2230 9.2230 9.6974 9.6974 10.1414 10.1414 10.2542 10.2542 10.3002 10.3002 10.7254 10.7254 10.7907 10.7907 11.1258 11.1258 11.3131 11.3131 11.4767 11.4767 11.5457 11.5457 11.5705 11.5705 11.5997 11.5997 11.7707 11.7707 11.8209 11.8209 11.9099 11.9099 12.0231 12.0231 12.1383 12.1383 12.3228 12.3228 12.3815 12.3815 12.4054 12.4054 12.5279 12.5279 12.8273 12.8273 12.8822 12.8822 13.1130 13.1130 13.3789 13.3789 13.4686 13.4686 13.5236 13.5236 13.7974 13.7974 14.3046 14.3046 14.5535 14.5535 15.4486 15.4486 15.5333 15.5333 15.8244 15.8244 16.3000 16.3000 16.3849 16.3849 16.5070 16.5070 16.8029 16.8029 17.0629 17.0629 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 0.1954-0.0000 ( 6837 PWs) bands (ev): -47.7400 -47.7400 -47.7360 -47.7360 -47.7273 -47.7273 -47.7233 -47.7233 -22.1065 -22.1065 -22.0903 -22.0903 -22.0632 -22.0632 -22.0453 -22.0453 -14.4941 -14.4941 -14.4762 -14.4762 -14.4473 -14.4473 -14.4094 -14.4094 -14.3893 -14.3893 -14.3491 -14.3491 -14.2689 -14.2689 -14.2580 -14.2580 3.1470 3.1470 4.1483 4.1483 4.6922 4.6922 4.9167 4.9167 8.1573 8.1573 8.2637 8.2637 8.9634 8.9634 10.0235 10.0235 10.2513 10.2513 10.2871 10.2871 10.4249 10.4249 10.5303 10.5303 10.7391 10.7391 10.8300 10.8300 10.8939 10.8939 11.0715 11.0715 11.5558 11.5558 11.5763 11.5763 11.6296 11.6296 11.7200 11.7200 11.7398 11.7398 11.8073 11.8073 11.9800 11.9800 12.0771 12.0771 12.1750 12.1750 12.3181 12.3181 12.4130 12.4130 12.5178 12.5178 12.6252 12.6252 12.8101 12.8101 12.9094 12.9094 13.0613 13.0613 13.2758 13.2758 13.4741 13.4741 13.7454 13.7454 13.8535 13.8535 14.4042 14.4042 14.5309 14.5309 15.1347 15.1347 15.2914 15.2914 15.8177 15.8177 15.9429 15.9429 16.4629 16.4629 16.5867 16.5867 16.8901 16.8901 17.2954 17.2954 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 0.1954 0.1742 ( 6837 PWs) bands (ev): -47.7392 -47.7392 -47.7372 -47.7372 -47.7261 -47.7261 -47.7241 -47.7241 -22.1034 -22.1034 -22.0956 -22.0956 -22.0574 -22.0574 -22.0490 -22.0490 -14.4917 -14.4917 -14.4800 -14.4800 -14.4379 -14.4379 -14.4197 -14.4197 -14.3779 -14.3779 -14.3583 -14.3583 -14.2670 -14.2670 -14.2601 -14.2601 3.4247 3.4247 4.0992 4.0992 4.3851 4.3851 4.7602 4.7602 8.5099 8.5099 8.7097 8.7097 8.9202 8.9202 9.5107 9.5107 10.1683 10.1683 10.2707 10.2707 10.4140 10.4140 10.5570 10.5570 10.7970 10.7970 10.9180 10.9180 11.0084 11.0084 11.0521 11.0521 11.4974 11.4974 11.5752 11.5752 11.6664 11.6664 11.6912 11.6912 11.7425 11.7425 11.8348 11.8348 11.8709 11.8709 11.9649 11.9649 12.0775 12.0775 12.2606 12.2606 12.3533 12.3533 12.4648 12.4648 12.5176 12.5176 12.6657 12.6657 13.0202 13.0202 13.1423 13.1423 13.3971 13.3971 13.6036 13.6036 13.9009 13.9009 14.0232 14.0232 14.3636 14.3636 14.6194 14.6194 14.8330 14.8330 15.2007 15.2007 15.7232 15.7232 16.1717 16.1717 16.3320 16.3320 16.5094 16.5094 16.9498 16.9498 17.2294 17.2294 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 0.9747 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6870 PWs) bands (ev): -47.7385 -47.7385 -47.7312 -47.7312 -47.7305 -47.7305 -47.7232 -47.7232 -22.1107 -22.1107 -22.0860 -22.0860 -22.0782 -22.0782 -22.0521 -22.0521 -14.5342 -14.5342 -14.5177 -14.5177 -14.4502 -14.4502 -14.4253 -14.4253 -14.3770 -14.3770 -14.3507 -14.3507 -14.2795 -14.2795 -14.2646 -14.2646 3.6273 3.6273 4.9376 4.9376 4.9816 4.9816 5.0503 5.0503 8.3176 8.3176 8.6046 8.6046 9.2093 9.2093 9.3272 9.3272 9.4344 9.4344 9.6321 9.6321 10.5069 10.5069 10.6424 10.6424 10.6825 10.6825 10.9662 10.9662 11.0448 11.0448 11.1360 11.1360 11.3898 11.3898 11.5539 11.5539 11.6245 11.6245 11.6347 11.6347 11.7841 11.7841 11.8197 11.8197 11.8849 11.8849 11.9726 11.9726 12.0462 12.0462 12.0615 12.0615 12.2731 12.2731 12.3387 12.3387 12.4006 12.4006 12.5174 12.5174 12.6160 12.6160 12.8010 12.8010 13.0079 13.0079 13.1661 13.1661 13.3559 13.3559 13.6484 13.6484 14.5610 14.5610 14.7161 14.7161 15.0555 15.0555 15.1798 15.1798 15.9103 15.9103 16.1586 16.1586 16.2574 16.2574 16.5289 16.5289 16.9053 16.9053 17.0365 17.0365 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 0.1742 ( 6855 PWs) bands (ev): -47.7375 -47.7375 -47.7347 -47.7347 -47.7270 -47.7270 -47.7242 -47.7242 -22.1069 -22.1069 -22.0968 -22.0968 -22.0670 -22.0670 -22.0562 -22.0562 -14.5288 -14.5288 -14.5168 -14.5168 -14.4545 -14.4545 -14.4434 -14.4434 -14.3634 -14.3634 -14.3424 -14.3424 -14.2818 -14.2818 -14.2677 -14.2677 3.8769 3.8769 4.4838 4.4838 5.0183 5.0183 5.0979 5.0979 8.2104 8.2104 8.6290 8.6290 9.1060 9.1060 9.6388 9.6388 9.7815 9.7815 9.9611 9.9611 10.0869 10.0869 10.4088 10.4088 10.8125 10.8125 10.8564 10.8564 11.0251 11.0251 11.0897 11.0897 11.4637 11.4637 11.5722 11.5722 11.5875 11.5875 11.6415 11.6415 11.7371 11.7371 11.7907 11.7907 11.9180 11.9180 11.9614 11.9614 12.0255 12.0255 12.1995 12.1995 12.2737 12.2737 12.3843 12.3843 12.5099 12.5099 12.5447 12.5447 12.6309 12.6309 12.7822 12.7822 13.0276 13.0276 13.0612 13.0612 13.4428 13.4428 13.5683 13.5683 14.0909 14.0909 14.3915 14.3915 15.0015 15.0015 15.4538 15.4538 15.8328 15.8328 16.3540 16.3540 16.5484 16.5484 16.7057 16.7057 16.9350 16.9350 17.0520 17.0520 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 0.2096 0.2096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1954-0.0000 ( 6849 PWs) bands (ev): -47.7365 -47.7365 -47.7325 -47.7325 -47.7292 -47.7292 -47.7252 -47.7252 -22.1025 -22.1025 -22.0862 -22.0862 -22.0774 -22.0774 -22.0604 -22.0604 -14.5111 -14.5111 -14.4866 -14.4866 -14.4691 -14.4691 -14.4315 -14.4315 -14.3759 -14.3759 -14.3490 -14.3490 -14.2950 -14.2950 -14.2834 -14.2834 3.9163 3.9163 4.5623 4.5623 4.9766 4.9766 5.0646 5.0646 8.5706 8.5706 8.6546 8.6546 8.8473 8.8473 9.0133 9.0133 9.5766 9.5766 10.1703 10.1703 10.6090 10.6090 10.6451 10.6451 10.7209 10.7209 10.8264 10.8264 10.8481 10.8481 10.8834 10.8834 11.5335 11.5335 11.6187 11.6187 11.6449 11.6449 11.6971 11.6971 11.7531 11.7531 11.8258 11.8258 11.8633 11.8633 11.9477 11.9477 11.9558 11.9558 12.2191 12.2191 12.2870 12.2870 12.3532 12.3532 12.4478 12.4478 12.5006 12.5006 12.5397 12.5397 12.8479 12.8479 12.9590 12.9590 13.2988 13.2988 13.4303 13.4303 13.5817 13.5817 14.3370 14.3370 14.3591 14.3591 14.6063 14.6063 15.1867 15.1867 16.1656 16.1656 16.1952 16.1952 16.6220 16.6220 16.7929 16.7929 17.0105 17.0105 17.6297 17.6297 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 0.1954 0.1742 ( 6849 PWs) bands (ev): -47.7358 -47.7358 -47.7340 -47.7340 -47.7277 -47.7277 -47.7258 -47.7258 -22.0998 -22.0998 -22.0928 -22.0928 -22.0707 -22.0707 -22.0633 -22.0633 -14.5090 -14.5090 -14.4980 -14.4980 -14.4534 -14.4534 -14.4374 -14.4374 -14.3728 -14.3728 -14.3558 -14.3558 -14.2919 -14.2919 -14.2833 -14.2833 4.1294 4.1294 4.5725 4.5725 4.7740 4.7740 4.9635 4.9635 8.3628 8.3628 8.5679 8.5679 8.8525 8.8525 9.2406 9.2406 9.7457 9.7457 10.1295 10.1295 10.5071 10.5071 10.5640 10.5640 10.8197 10.8197 10.8507 10.8507 10.9514 10.9514 10.9784 10.9784 11.4974 11.4974 11.5701 11.5701 11.6283 11.6283 11.6551 11.6551 11.7491 11.7491 11.7817 11.7817 11.8464 11.8464 11.8922 11.8922 12.0299 12.0299 12.1391 12.1391 12.2798 12.2798 12.3905 12.3905 12.4283 12.4283 12.5479 12.5479 12.8188 12.8188 12.8823 12.8823 13.1768 13.1768 13.3659 13.3659 13.6043 13.6043 13.6901 13.6901 14.1302 14.1302 14.3930 14.3930 14.5460 14.5460 14.8444 14.8444 15.9302 15.9302 16.2737 16.2737 16.5744 16.5744 16.8092 16.8092 17.1119 17.1119 17.4620 17.4620 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 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6860 PWs) bands (ev): -47.7344 -47.7344 -47.7344 -47.7344 -47.7264 -47.7264 -47.7264 -47.7264 -22.1007 -22.1007 -22.1007 -22.1007 -22.0681 -22.0681 -22.0681 -22.0681 -14.5351 -14.5351 -14.5351 -14.5351 -14.4441 -14.4441 -14.4441 -14.4441 -14.3694 -14.3694 -14.3694 -14.3694 -14.2777 -14.2777 -14.2777 -14.2777 4.6893 4.6893 4.6893 4.6893 5.0246 5.0246 5.0246 5.0246 8.2873 8.2873 8.2873 8.2873 8.7362 8.7362 8.7362 8.7362 10.1070 10.1070 10.1070 10.1070 10.5537 10.5537 10.5537 10.5537 10.9293 10.9293 10.9293 10.9293 11.1243 11.1243 11.1243 11.1243 11.3403 11.3403 11.3403 11.3403 11.7182 11.7182 11.7182 11.7182 11.8112 11.8112 11.8112 11.8112 12.0118 12.0118 12.0118 12.0118 12.0430 12.0430 12.0430 12.0430 12.2206 12.2206 12.2206 12.2206 12.3713 12.3713 12.3713 12.3713 12.3930 12.3930 12.3930 12.3930 12.7450 12.7450 12.7450 12.7450 13.5456 13.5456 13.5456 13.5456 14.6658 14.6658 14.6658 14.6658 15.4181 15.4181 15.4181 15.4181 15.8230 15.8230 15.8230 15.8230 16.0108 16.0108 16.0108 16.0108 17.1222 17.1222 17.1222 17.1222 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 0.1742 ( 6858 PWs) bands (ev): -47.7344 -47.7344 -47.7344 -47.7344 -47.7264 -47.7264 -47.7264 -47.7264 -22.1007 -22.1007 -22.1007 -22.1007 -22.0681 -22.0681 -22.0681 -22.0681 -14.5313 -14.5313 -14.5302 -14.5302 -14.4594 -14.4594 -14.4566 -14.4566 -14.3586 -14.3586 -14.3556 -14.3556 -14.2810 -14.2810 -14.2798 -14.2798 4.7868 4.7868 4.7895 4.7895 4.9647 4.9647 4.9647 4.9647 7.6732 7.6732 7.6847 7.6847 9.4549 9.4549 9.5101 9.5101 10.0740 10.0740 10.0924 10.0924 10.5657 10.5657 10.5992 10.5992 10.8318 10.8318 10.8871 10.8871 11.0034 11.0034 11.0173 11.0173 11.4705 11.4705 11.5290 11.5290 11.7071 11.7071 11.7838 11.7838 11.8180 11.8180 11.8512 11.8512 11.9845 11.9845 11.9886 11.9886 12.0962 12.0962 12.1269 12.1269 12.2235 12.2235 12.2357 12.2357 12.3338 12.3338 12.3366 12.3366 12.3812 12.3812 12.3880 12.3880 12.8386 12.8386 12.8717 12.8717 13.5332 13.5332 13.5453 13.5453 14.0778 14.0778 14.0946 14.0946 14.9825 14.9825 14.9840 14.9840 16.3273 16.3273 16.4175 16.4175 16.4367 16.4367 16.4455 16.4455 17.1726 17.1726 17.1872 17.1872 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 0.4112 0.4112 0.1682 0.1682 0.0000 0.0000 0.0000 0.0000 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 0.1954 0.0000 ( 6832 PWs) bands (ev): -47.7324 -47.7324 -47.7324 -47.7324 -47.7284 -47.7284 -47.7284 -47.7284 -22.0923 -22.0923 -22.0923 -22.0923 -22.0761 -22.0761 -22.0761 -22.0761 -14.5094 -14.5094 -14.5094 -14.5094 -14.4630 -14.4630 -14.4630 -14.4630 -14.3508 -14.3508 -14.3508 -14.3508 -14.3042 -14.3042 -14.3042 -14.3042 4.7767 4.7767 4.7767 4.7767 4.9466 4.9466 4.9466 4.9466 8.4312 8.4312 8.4312 8.4312 8.7119 8.7119 8.7119 8.7119 10.2460 10.2460 10.2460 10.2460 10.4087 10.4087 10.4087 10.4087 10.8274 10.8274 10.8274 10.8274 10.8663 10.8663 10.8663 10.8663 11.5610 11.5610 11.5610 11.5610 11.7121 11.7121 11.7121 11.7121 11.8225 11.8225 11.8225 11.8225 11.9007 11.9007 11.9007 11.9007 11.9820 11.9820 11.9820 11.9820 12.0903 12.0903 12.0903 12.0903 12.3417 12.3417 12.3417 12.3417 12.3968 12.3968 12.3968 12.3968 13.0496 13.0496 13.0496 13.0496 13.4689 13.4689 13.4689 13.4689 14.3581 14.3581 14.3581 14.3581 14.7749 14.7749 14.7749 14.7749 16.6503 16.6503 16.6503 16.6503 16.8611 16.8611 16.8611 16.8611 17.3745 17.3745 17.3745 17.3745 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 0.1954 0.1742 ( 6850 PWs) bands (ev): -47.7324 -47.7324 -47.7324 -47.7324 -47.7284 -47.7284 -47.7284 -47.7284 -22.0925 -22.0925 -22.0925 -22.0925 -22.0761 -22.0761 -22.0761 -22.0761 -14.5121 -14.5121 -14.5120 -14.5120 -14.4603 -14.4603 -14.4601 -14.4601 -14.3542 -14.3542 -14.3541 -14.3541 -14.3012 -14.3012 -14.3012 -14.3012 4.8349 4.8349 4.8383 4.8383 4.9270 4.9270 4.9350 4.9350 7.9818 7.9818 7.9836 7.9836 8.8363 8.8363 8.8590 8.8590 10.2899 10.2899 10.3118 10.3118 10.6847 10.6847 10.6900 10.6900 10.7532 10.7532 10.7927 10.7927 10.9354 10.9354 10.9398 10.9398 11.5752 11.5752 11.6014 11.6014 11.6638 11.6638 11.6821 11.6821 11.8010 11.8010 11.8198 11.8198 11.8853 11.8853 11.9269 11.9269 12.0965 12.0965 12.1042 12.1042 12.2077 12.2077 12.2162 12.2162 12.3663 12.3663 12.3763 12.3763 12.4547 12.4547 12.4653 12.4653 13.1670 13.1670 13.1680 13.1680 13.5003 13.5003 13.5097 13.5097 14.1299 14.1299 14.1334 14.1334 14.6433 14.6433 14.6482 14.6482 16.3708 16.3708 16.4022 16.4022 16.8414 16.8414 16.8782 16.8782 17.3728 17.3728 17.3732 17.3732 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 0.0149 0.0149 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 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 14.0729 ev ! total energy = -950.67392742 Ry Harris-Foulkes estimate = -950.67392743 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.91075712 Ry hartree contribution = 161.65990911 Ry xc contribution = -360.85993337 Ry ewald contribution = -606.56289204 Ry smearing contrib. (-TS) = -0.00025400 Ry convergence has been achieved in 11 iterations Writing output data file HfNiGe.save init_run : 2.77s CPU 2.90s WALL ( 1 calls) electrons : 77.06s CPU 77.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 2.47s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 66.64s CPU 67.30s WALL ( 11 calls) sum_band : 8.89s CPU 8.98s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.04s WALL ( 12 calls) newd : 1.53s CPU 1.59s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 368 calls) cegterg : 63.52s CPU 64.10s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.80s WALL ( 176 calls) addusdens : 0.82s CPU 0.83s WALL ( 11 calls) Called by *egterg: h_psi : 33.29s CPU 33.73s WALL ( 697 calls) s_psi : 5.76s CPU 5.73s WALL ( 697 calls) g_psi : 0.09s CPU 0.09s WALL ( 505 calls) cdiaghg : 17.40s CPU 17.65s WALL ( 681 calls) cegterg:over : 3.19s CPU 3.18s WALL ( 505 calls) cegterg:upda : 2.42s CPU 2.39s WALL ( 505 calls) cegterg:last : 1.25s CPU 1.26s WALL ( 192 calls) cdiaghg:chol : 1.10s CPU 1.11s WALL ( 681 calls) cdiaghg:inve : 0.87s CPU 0.86s WALL ( 681 calls) cdiaghg:para : 1.41s CPU 1.48s WALL ( 1362 calls) Called by h_psi: h_psi:vloc : 23.56s CPU 23.89s WALL ( 697 calls) h_psi:vnl : 9.60s CPU 9.70s WALL ( 697 calls) add_vuspsi : 5.26s CPU 5.24s WALL ( 697 calls) General routines calbec : 5.93s CPU 6.05s WALL ( 873 calls) fft : 0.09s CPU 0.10s WALL ( 356 calls) ffts : 0.03s CPU 0.02s WALL ( 92 calls) fftw : 26.16s CPU 26.46s WALL ( 287972 calls) interpolate : 0.05s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 10.25s CPU 10.45s WALL ( 288420 calls) PWSCF : 1m24.21s CPU 1m27.39s WALL This run was terminated on: 19: 6:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=