Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:26:50 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 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 36 10 2415 1470 226 Max 53 37 11 2418 1493 233 Sum 1843 1323 385 86985 53295 8221 bravais-lattice index = 14 lattice parameter (alat) = 7.1666 a.u. unit-cell volume = 1186.6992 (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)= 7.166597 celldm(2)= 1.692068 celldm(3)= 1.905390 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 1.692068 0.000000 ) a(3) = ( 0.000000 0.000000 1.905390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590993 -0.000000 ) b(3) = ( 0.000000 0.000000 0.524827 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.8460342 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9526949 ) 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 ) ( 0.8460342 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9526949 ) 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 ) ( 0.8460342 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9526949 ) 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 ) ( 0.8460342 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9526949 ) 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 0.1749423), wk = 0.0370370 k( 3) = ( 0.0000000 0.1969976 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1969976 0.1749423), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1749423), wk = 0.0740741 k( 7) = ( 0.1666667 0.1969976 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1969976 0.1749423), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1749423), wk = 0.0740741 k( 11) = ( 0.3333333 0.1969976 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1969976 0.1749423), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1749423), wk = 0.0370370 k( 15) = ( -0.5000000 0.1969976 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1969976 0.1749423), 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: 86985 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 53295 G-vectors FFT dimensions: ( 32, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 380, 124) NL pseudopotentials 1.18 Mb ( 190, 408) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2417) G-vector shells 0.01 Mb ( 1234) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 380, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 103.98954, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 12.9 secs total energy = -947.74510989 Ry Harris-Foulkes estimate = -949.66720923 Ry estimated scf accuracy < 2.27446719 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 5.9 total cpu time spent up to now is 25.5 secs total energy = -937.95807953 Ry Harris-Foulkes estimate = -959.99770135 Ry estimated scf accuracy < 167.61425609 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.1 total cpu time spent up to now is 36.6 secs total energy = -949.37877365 Ry Harris-Foulkes estimate = -949.45900493 Ry estimated scf accuracy < 0.67771812 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 41.7 secs total energy = -949.37627817 Ry Harris-Foulkes estimate = -949.40131758 Ry estimated scf accuracy < 0.17810739 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.1 total cpu time spent up to now is 46.8 secs total energy = -949.37231187 Ry Harris-Foulkes estimate = -949.38323023 Ry estimated scf accuracy < 0.06011634 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 53.1 secs total energy = -949.37997225 Ry Harris-Foulkes estimate = -949.38048240 Ry estimated scf accuracy < 0.00180849 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 5.6 total cpu time spent up to now is 65.8 secs total energy = -949.38157601 Ry Harris-Foulkes estimate = -949.38180975 Ry estimated scf accuracy < 0.00050529 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 2.6 total cpu time spent up to now is 72.7 secs total energy = -949.38166980 Ry Harris-Foulkes estimate = -949.38168598 Ry estimated scf accuracy < 0.00003401 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.1 secs total energy = -949.38167564 Ry Harris-Foulkes estimate = -949.38167953 Ry estimated scf accuracy < 0.00001970 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 1.7 total cpu time spent up to now is 85.5 secs total energy = -949.38167727 Ry Harris-Foulkes estimate = -949.38167745 Ry estimated scf accuracy < 0.00000054 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-10, avg # of iterations = 4.0 total cpu time spent up to now is 94.8 secs total energy = -949.38167757 Ry Harris-Foulkes estimate = -949.38167760 Ry estimated scf accuracy < 0.00000035 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 99.9 secs total energy = -949.38167756 Ry Harris-Foulkes estimate = -949.38167758 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 2.1 total cpu time spent up to now is 105.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6643 PWs) bands (ev): -47.3642 -47.3642 -47.3537 -47.3537 -47.3515 -47.3515 -47.3411 -47.3411 -21.7389 -21.7389 -21.6991 -21.6991 -21.6944 -21.6944 -21.6508 -21.6508 -14.1478 -14.1478 -14.1215 -14.1215 -14.0861 -14.0861 -14.0439 -14.0439 -13.9342 -13.9342 -13.9341 -13.9341 -13.8930 -13.8930 -13.8681 -13.8681 3.2034 3.2034 5.3923 5.3923 5.6656 5.6656 6.0750 6.0750 8.1983 8.1983 8.3891 8.3891 9.5154 9.5154 9.6687 9.6687 10.0167 10.0167 10.5207 10.5207 10.7077 10.7077 10.7304 10.7304 10.7741 10.7741 10.8698 10.8698 11.0948 11.0948 11.3882 11.3882 11.6265 11.6265 11.6423 11.6423 11.6806 11.6806 11.7934 11.7934 11.8165 11.8165 11.8430 11.8430 11.9826 11.9826 12.2338 12.2338 12.3132 12.3132 12.3611 12.3611 12.4919 12.4919 12.5448 12.5448 12.9686 12.9686 13.2625 13.2625 13.3569 13.3569 13.4778 13.4778 13.5153 13.5153 13.6312 13.6312 13.8548 13.8548 14.0313 14.0313 14.7988 14.7988 15.3955 15.3955 15.5456 15.5456 15.5582 15.5582 15.6296 15.6296 15.7337 15.7337 16.2543 16.2543 16.6459 16.6459 17.4486 17.4486 17.4568 17.4568 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 0.1749 ( 6676 PWs) bands (ev): -47.3626 -47.3626 -47.3585 -47.3585 -47.3468 -47.3468 -47.3427 -47.3427 -21.7334 -21.7334 -21.7182 -21.7182 -21.6746 -21.6746 -21.6575 -21.6575 -14.1427 -14.1427 -14.1306 -14.1306 -14.0718 -14.0718 -14.0513 -14.0513 -13.9344 -13.9344 -13.9321 -13.9321 -13.8901 -13.8901 -13.8769 -13.8769 3.5472 3.5472 4.4591 4.4591 6.0638 6.0638 6.1051 6.1051 8.3046 8.3046 9.1024 9.1024 9.2378 9.2378 9.6703 9.6703 9.7782 9.7782 10.4923 10.4923 10.5427 10.5427 10.7062 10.7062 10.8445 10.8445 10.9428 10.9428 11.2168 11.2168 11.2559 11.2559 11.3911 11.3911 11.6432 11.6432 11.6615 11.6615 11.7677 11.7677 11.9417 11.9417 11.9808 11.9808 12.1286 12.1286 12.1840 12.1840 12.2496 12.2496 12.3937 12.3937 12.4560 12.4560 12.5564 12.5564 12.5756 12.5756 13.1651 13.1651 13.4276 13.4276 13.5763 13.5763 13.6349 13.6349 13.7643 13.7643 13.8016 13.8016 14.1148 14.1148 14.2470 14.2470 14.8639 14.8639 15.3165 15.3165 15.8743 15.8743 15.9888 15.9888 16.1422 16.1422 16.3035 16.3035 16.8244 16.8244 17.2265 17.2265 17.4756 17.4756 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 0.0790 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1970-0.0000 ( 6609 PWs) bands (ev): -47.3616 -47.3616 -47.3563 -47.3563 -47.3489 -47.3489 -47.3437 -47.3437 -21.7288 -21.7288 -21.7087 -21.7087 -21.6832 -21.6832 -21.6615 -21.6615 -14.1110 -14.1110 -14.1014 -14.1014 -14.0513 -14.0513 -14.0494 -14.0494 -13.9905 -13.9905 -13.9638 -13.9638 -13.8893 -13.8893 -13.8756 -13.8756 3.6560 3.6560 4.8381 4.8381 5.5863 5.5863 5.8307 5.8307 8.1122 8.1122 8.3829 8.3829 9.3151 9.3151 10.2654 10.2654 10.4481 10.4481 10.5697 10.5697 10.5916 10.5916 10.7090 10.7090 10.9143 10.9143 10.9373 10.9373 11.1293 11.1293 11.4119 11.4119 11.5509 11.5509 11.6156 11.6156 11.7149 11.7149 11.8257 11.8257 11.9148 11.9148 11.9982 11.9982 12.1672 12.1672 12.2070 12.2070 12.2321 12.2321 12.4275 12.4275 12.4824 12.4824 12.7558 12.7558 12.8238 12.8238 12.8749 12.8749 13.2871 13.2871 13.3939 13.3939 13.4834 13.4834 13.7211 13.7211 14.1138 14.1138 14.1845 14.1845 14.8662 14.8662 14.9930 14.9930 15.0714 15.0714 15.2550 15.2550 15.4348 15.4348 16.3794 16.3794 16.5287 16.5287 16.7569 16.7569 17.4116 17.4116 17.5354 17.5354 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 0.9993 0.9993 0.8950 0.8950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1970 0.1749 ( 6653 PWs) bands (ev): -47.3606 -47.3606 -47.3581 -47.3581 -47.3472 -47.3472 -47.3447 -47.3447 -21.7250 -21.7250 -21.7158 -21.7158 -21.6762 -21.6762 -21.6660 -21.6660 -14.1069 -14.1069 -14.1019 -14.1019 -14.0501 -14.0501 -14.0491 -14.0491 -13.9860 -13.9860 -13.9724 -13.9724 -13.8871 -13.8871 -13.8803 -13.8803 3.9726 3.9726 4.7486 4.7486 5.1854 5.1854 5.6472 5.6472 8.5423 8.5423 8.8433 8.8433 9.1303 9.1303 9.7283 9.7283 10.4678 10.4678 10.6451 10.6451 10.7428 10.7428 10.8000 10.8000 10.9655 10.9655 11.0824 11.0824 11.1963 11.1963 11.3071 11.3071 11.5678 11.5678 11.6156 11.6156 11.7078 11.7078 11.8158 11.8158 11.8852 11.8852 11.9974 11.9974 12.0404 12.0404 12.1817 12.1817 12.2241 12.2241 12.3796 12.3796 12.4054 12.4054 12.5893 12.5893 12.7703 12.7703 13.0064 13.0064 13.0803 13.0803 13.1524 13.1524 13.7236 13.7236 13.9267 13.9267 14.0413 14.0413 14.1262 14.1262 14.4378 14.4378 14.4874 14.4874 15.4172 15.4172 15.7964 15.7964 15.9134 15.9134 16.0705 16.0705 16.7178 16.7178 16.8977 16.8977 17.1153 17.1153 17.3276 17.3276 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6650 PWs) bands (ev): -47.3629 -47.3629 -47.3525 -47.3525 -47.3519 -47.3519 -47.3415 -47.3415 -21.7384 -21.7384 -21.6999 -21.6999 -21.6987 -21.6987 -21.6571 -21.6571 -14.1477 -14.1477 -14.1386 -14.1386 -14.0695 -14.0695 -14.0548 -14.0548 -13.9616 -13.9616 -13.9433 -13.9433 -13.8978 -13.8978 -13.8731 -13.8731 3.5342 3.5342 5.6168 5.6168 5.7894 5.7894 6.0773 6.0773 8.3744 8.3744 8.6510 8.6510 9.4404 9.4404 9.8375 9.8375 10.1827 10.1827 10.1940 10.1940 10.4678 10.4678 10.5255 10.5255 10.7914 10.7914 11.0078 11.0078 11.0561 11.0561 11.3449 11.3449 11.4342 11.4342 11.5191 11.5191 11.6049 11.6049 11.7316 11.7316 11.8236 11.8236 11.8562 11.8562 12.0649 12.0649 12.1768 12.1768 12.2161 12.2161 12.3440 12.3440 12.4186 12.4186 12.7182 12.7182 12.8130 12.8130 12.8538 12.8538 12.8793 12.8793 13.2408 13.2408 13.6402 13.6402 13.6837 13.6837 13.7145 13.7145 13.8844 13.8844 14.8276 14.8276 14.9208 14.9208 15.3334 15.3334 15.4646 15.4646 15.6771 15.6771 16.3609 16.3609 16.7400 16.7400 16.7841 16.7841 16.8697 16.8697 17.2003 17.2003 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 0.1749 ( 6678 PWs) bands (ev): -47.3615 -47.3615 -47.3575 -47.3575 -47.3469 -47.3469 -47.3430 -47.3430 -21.7334 -21.7334 -21.7191 -21.7191 -21.6789 -21.6789 -21.6632 -21.6632 -14.1457 -14.1457 -14.1379 -14.1379 -14.0682 -14.0682 -14.0602 -14.0602 -13.9598 -13.9598 -13.9381 -13.9381 -13.8984 -13.8984 -13.8789 -13.8789 3.8617 3.8617 4.7268 4.7268 6.1045 6.1045 6.1378 6.1378 8.5695 8.5695 9.3625 9.3625 9.4507 9.4507 9.5149 9.5149 9.9541 9.9541 10.2491 10.2491 10.3277 10.3277 10.3741 10.3741 10.8559 10.8559 10.9144 10.9144 11.2261 11.2261 11.3064 11.3064 11.4102 11.4102 11.5013 11.5013 11.5737 11.5737 11.6566 11.6566 11.8222 11.8222 11.8722 11.8722 12.0765 12.0765 12.1074 12.1074 12.3593 12.3593 12.3995 12.3995 12.4549 12.4549 12.4754 12.4754 12.6587 12.6587 12.9342 12.9342 12.9791 12.9791 13.1967 13.1967 13.5345 13.5345 13.7272 13.7272 13.7677 13.7677 13.8587 13.8587 14.4876 14.4876 14.7153 14.7153 15.5414 15.5414 15.7871 15.7871 15.9018 15.9018 16.4475 16.4475 16.5352 16.5352 16.8407 16.8407 16.9537 16.9537 17.1680 17.1680 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 0.1970-0.0000 ( 6648 PWs) bands (ev): -47.3603 -47.3603 -47.3551 -47.3551 -47.3493 -47.3493 -47.3441 -47.3441 -21.7285 -21.7285 -21.7086 -21.7086 -21.6890 -21.6890 -21.6677 -21.6677 -14.1170 -14.1170 -14.1051 -14.1051 -14.0678 -14.0678 -14.0371 -14.0371 -14.0064 -14.0064 -13.9666 -13.9666 -13.9029 -13.9029 -13.8877 -13.8877 3.9583 3.9583 5.0380 5.0380 5.7632 5.7632 5.9382 5.9382 8.3796 8.3796 8.5761 8.5761 9.2528 9.2528 10.1527 10.1527 10.3266 10.3266 10.5293 10.5293 10.5688 10.5688 10.6285 10.6285 10.8620 10.8620 10.9109 10.9109 10.9755 10.9755 11.3205 11.3205 11.4953 11.4953 11.5017 11.5017 11.6346 11.6346 11.7368 11.7368 11.8491 11.8491 11.8965 11.8965 12.0820 12.0820 12.1060 12.1060 12.2863 12.2863 12.3859 12.3859 12.4755 12.4755 12.6352 12.6352 12.7740 12.7740 12.9451 12.9451 13.0385 13.0385 13.2013 13.2013 13.5204 13.5204 13.5561 13.5561 13.8823 13.8823 13.9638 13.9638 14.5635 14.5635 14.6888 14.6888 15.2156 15.2156 15.3668 15.3668 15.8080 15.8080 16.2043 16.2043 16.6960 16.6960 16.7647 16.7647 17.0741 17.0741 17.6908 17.6909 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 0.1970 0.1749 ( 6657 PWs) bands (ev): -47.3593 -47.3593 -47.3569 -47.3569 -47.3475 -47.3475 -47.3451 -47.3451 -21.7248 -21.7248 -21.7158 -21.7158 -21.6815 -21.6815 -21.6717 -21.6717 -14.1148 -14.1148 -14.1074 -14.1074 -14.0593 -14.0593 -14.0450 -14.0450 -13.9980 -13.9980 -13.9759 -13.9759 -13.9001 -13.9001 -13.8907 -13.8907 4.2559 4.2559 4.9640 4.9640 5.3884 5.3884 5.7802 5.7802 8.7663 8.7663 8.9983 8.9983 9.1735 9.1735 9.7276 9.7276 10.3484 10.3484 10.4508 10.4508 10.5444 10.5444 10.6562 10.6562 10.8673 10.8673 10.9380 10.9380 11.2058 11.2058 11.2636 11.2636 11.4674 11.4674 11.5859 11.5859 11.6615 11.6615 11.7229 11.7229 11.8117 11.8117 11.8881 11.8881 11.9156 11.9156 12.0244 12.0244 12.2260 12.2260 12.4103 12.4103 12.4593 12.4593 12.5787 12.5787 12.6288 12.6288 12.7764 12.7764 13.0802 13.0802 13.2223 13.2223 13.5998 13.5998 13.7317 13.7317 13.9863 13.9863 14.0951 14.0951 14.5799 14.5799 14.7969 14.7969 15.0235 15.0235 15.3315 15.3315 15.7998 15.7998 16.2744 16.2744 16.3851 16.3851 16.6955 16.6955 17.2902 17.2902 17.5687 17.5687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6654 PWs) bands (ev): -47.3597 -47.3597 -47.3533 -47.3533 -47.3493 -47.3493 -47.3430 -47.3430 -21.7353 -21.7353 -21.7130 -21.7130 -21.6958 -21.6958 -21.6720 -21.6720 -14.1628 -14.1628 -14.1526 -14.1526 -14.0661 -14.0661 -14.0539 -14.0539 -14.0006 -14.0006 -13.9793 -13.9793 -13.9004 -13.9004 -13.8838 -13.8838 4.4505 4.4505 5.9708 5.9708 6.0774 6.0774 6.1184 6.1184 8.4896 8.4896 8.8166 8.8166 9.4765 9.4765 9.5316 9.5316 9.5820 9.5820 9.9892 9.9892 10.6991 10.6991 10.7886 10.7886 10.8859 10.8859 11.0031 11.0031 11.0623 11.0623 11.2230 11.2230 11.3947 11.3947 11.5200 11.5200 11.5849 11.5849 11.6993 11.6993 11.8169 11.8169 11.8878 11.8878 12.0021 12.0021 12.0457 12.0457 12.1628 12.1628 12.2258 12.2258 12.3322 12.3322 12.3405 12.3405 12.4894 12.4894 12.6467 12.6467 12.7071 12.7071 12.8546 12.8546 13.2375 13.2375 13.2931 13.2931 13.7277 13.7277 13.8692 13.8692 14.6617 14.6617 14.7685 14.7685 15.2686 15.2686 15.4683 15.4683 16.0576 16.0576 16.3453 16.3453 16.3884 16.3884 16.5608 16.5608 17.1192 17.1192 17.3330 17.3330 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 0.1749 ( 6685 PWs) bands (ev): -47.3586 -47.3586 -47.3559 -47.3559 -47.3468 -47.3468 -47.3441 -47.3441 -21.7317 -21.7317 -21.7218 -21.7218 -21.6870 -21.6870 -21.6762 -21.6762 -14.1582 -14.1582 -14.1515 -14.1515 -14.0740 -14.0740 -14.0675 -14.0675 -13.9910 -13.9910 -13.9689 -13.9689 -13.9017 -13.9017 -13.8874 -13.8874 4.7234 4.7234 5.4125 5.4125 6.1186 6.1186 6.1869 6.1869 8.5111 8.5111 8.9453 8.9453 9.2404 9.2404 9.7795 9.7795 9.9254 9.9254 10.1064 10.1064 10.3354 10.3354 10.5493 10.5493 10.9432 10.9432 11.0458 11.0458 11.1767 11.1767 11.2167 11.2167 11.4506 11.4506 11.5195 11.5195 11.6186 11.6186 11.6619 11.6619 11.7896 11.7896 11.8107 11.8107 12.0090 12.0090 12.0585 12.0585 12.1496 12.1496 12.3121 12.3121 12.3867 12.3867 12.4168 12.4168 12.5747 12.5747 12.6213 12.6213 12.6743 12.6743 12.8657 12.8657 13.2096 13.2096 13.2901 13.2901 13.6666 13.6666 13.7173 13.7173 14.2722 14.2722 14.5926 14.5926 15.3391 15.3391 15.6891 15.6891 15.9029 15.9029 16.5132 16.5132 16.6579 16.6579 16.8481 16.8481 17.1470 17.1470 17.2508 17.2508 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 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1970-0.0000 ( 6666 PWs) bands (ev): -47.3571 -47.3571 -47.3519 -47.3519 -47.3508 -47.3508 -47.3456 -47.3456 -21.7253 -21.7253 -21.7058 -21.7058 -21.7027 -21.7027 -21.6822 -21.6822 -14.1344 -14.1344 -14.1148 -14.1148 -14.0862 -14.0862 -14.0515 -14.0515 -14.0056 -14.0056 -13.9759 -13.9759 -13.9245 -13.9245 -13.9111 -13.9111 4.7782 4.7782 5.5254 5.5254 6.0535 6.0535 6.1413 6.1413 8.7827 8.7827 8.8975 8.8975 9.0314 9.0314 9.2307 9.2307 9.8186 9.8186 10.3520 10.3520 10.8146 10.8146 10.8846 10.8846 10.9543 10.9543 10.9763 10.9763 11.0081 11.0081 11.0290 11.0290 11.5303 11.5303 11.5564 11.5564 11.5991 11.5991 11.6890 11.6890 11.7796 11.7796 11.8643 11.8643 11.9525 11.9525 11.9776 11.9776 12.0507 12.0507 12.2984 12.2984 12.3813 12.3813 12.4385 12.4385 12.5173 12.5173 12.6044 12.6044 12.6581 12.6581 12.9337 12.9337 13.0783 13.0783 13.5085 13.5085 13.5360 13.5360 13.6661 13.6661 14.5444 14.5444 14.5725 14.5725 14.8583 14.8583 15.3502 15.3502 16.2542 16.2542 16.3529 16.3529 16.8226 16.8226 16.8831 16.8831 17.3144 17.3144 17.9667 17.9667 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 0.1970 0.1749 ( 6664 PWs) bands (ev): -47.3563 -47.3563 -47.3543 -47.3543 -47.3484 -47.3484 -47.3464 -47.3464 -21.7225 -21.7225 -21.7148 -21.7148 -21.6934 -21.6934 -21.6852 -21.6852 -14.1324 -14.1324 -14.1239 -14.1239 -14.0734 -14.0734 -14.0573 -14.0573 -14.0029 -14.0029 -13.9821 -13.9821 -13.9210 -13.9210 -13.9110 -13.9110 5.0119 5.0119 5.4963 5.4963 5.8407 5.8407 6.0317 6.0317 8.6260 8.6260 8.8108 8.8108 9.0665 9.0665 9.4815 9.4815 9.9305 9.9305 10.3393 10.3393 10.6714 10.6714 10.7212 10.7212 10.9131 10.9131 10.9881 10.9881 11.0749 11.0749 11.2355 11.2355 11.4920 11.4920 11.5395 11.5395 11.6331 11.6331 11.6704 11.6704 11.7940 11.7940 11.8113 11.8113 11.9270 11.9270 11.9823 11.9823 12.1311 12.1311 12.2280 12.2280 12.3964 12.3964 12.4752 12.4752 12.5188 12.5188 12.6226 12.6226 12.8402 12.8402 12.9206 12.9206 13.3238 13.3238 13.5919 13.5919 13.6945 13.6945 13.7678 13.7678 14.3059 14.3059 14.6302 14.6302 14.8237 14.8237 15.1091 15.1091 16.0942 16.0942 16.3641 16.3641 16.6782 16.6782 16.9668 16.9668 17.4256 17.4256 17.7677 17.7677 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6684 PWs) bands (ev): -47.3561 -47.3561 -47.3561 -47.3561 -47.3458 -47.3458 -47.3458 -47.3458 -21.7269 -21.7269 -21.7269 -21.7269 -21.6870 -21.6870 -21.6870 -21.6870 -14.1663 -14.1663 -14.1663 -14.1663 -14.0622 -14.0622 -14.0622 -14.0622 -14.0044 -14.0044 -14.0044 -14.0044 -13.8952 -13.8952 -13.8952 -13.8952 5.6432 5.6432 5.6432 5.6432 6.0982 6.0982 6.0982 6.0982 8.6601 8.6601 8.6601 8.6601 8.8492 8.8492 8.8492 8.8492 10.2425 10.2425 10.2425 10.2425 10.8051 10.8051 10.8051 10.8051 11.0098 11.0098 11.0098 11.0098 11.1966 11.1966 11.1966 11.1966 11.5667 11.5667 11.5667 11.5667 11.6601 11.6601 11.6601 11.6601 11.8234 11.8234 11.8234 11.8234 12.0141 12.0141 12.0141 12.0141 12.0563 12.0563 12.0563 12.0563 12.3785 12.3785 12.3785 12.3785 12.4709 12.4709 12.4709 12.4709 12.5105 12.5105 12.5105 12.5105 12.8882 12.8882 12.8882 12.8882 13.8068 13.8068 13.8068 13.8068 14.8741 14.8741 14.8741 14.8741 15.3945 15.3945 15.3945 15.3945 15.9801 15.9801 15.9801 15.9801 16.2874 16.2874 16.2874 16.2874 17.4200 17.4200 17.4200 17.4200 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 0.1749 ( 6666 PWs) bands (ev): -47.3561 -47.3561 -47.3561 -47.3561 -47.3458 -47.3458 -47.3458 -47.3458 -21.7268 -21.7268 -21.7268 -21.7268 -21.6869 -21.6869 -21.6869 -21.6869 -14.1628 -14.1628 -14.1620 -14.1620 -14.0789 -14.0789 -14.0764 -14.0764 -13.9920 -13.9920 -13.9892 -13.9892 -13.8976 -13.8976 -13.8966 -13.8966 5.7762 5.7762 5.7804 5.7804 6.0120 6.0120 6.0143 6.0143 7.9715 7.9715 7.9906 7.9906 9.6000 9.6000 9.6364 9.6364 10.1733 10.1733 10.1923 10.1923 10.7417 10.7417 10.7952 10.7952 10.9536 10.9536 11.0126 11.0126 11.2335 11.2335 11.2511 11.2511 11.6017 11.6017 11.6094 11.6094 11.6971 11.6971 11.7474 11.7474 11.8564 11.8564 11.8673 11.8673 12.0079 12.0079 12.0218 12.0218 12.1389 12.1389 12.1529 12.1529 12.3560 12.3560 12.3790 12.3790 12.4036 12.4036 12.4269 12.4269 12.4601 12.4601 12.4655 12.4655 13.0198 13.0198 13.0375 13.0375 13.6240 13.6240 13.6260 13.6260 14.3461 14.3461 14.3737 14.3737 15.2801 15.2801 15.3022 15.3022 16.2932 16.2932 16.3970 16.3970 16.6325 16.6325 16.6552 16.6552 17.4856 17.4856 17.4989 17.4989 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 0.0001 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 =-0.5000 0.1970 0.0000 ( 6674 PWs) bands (ev): -47.3535 -47.3535 -47.3535 -47.3535 -47.3483 -47.3483 -47.3483 -47.3483 -21.7167 -21.7167 -21.7167 -21.7167 -21.6968 -21.6968 -21.6968 -21.6968 -14.1348 -14.1348 -14.1348 -14.1348 -14.0811 -14.0811 -14.0811 -14.0811 -13.9851 -13.9851 -13.9851 -13.9851 -13.9290 -13.9290 -13.9290 -13.9290 5.7689 5.7689 5.7689 5.7689 5.9947 5.9947 5.9947 5.9947 8.7035 8.7035 8.7035 8.7035 8.8662 8.8662 8.8662 8.8662 10.4690 10.4690 10.4690 10.4690 10.5829 10.5829 10.5829 10.5829 10.9631 10.9631 10.9631 10.9631 11.1780 11.1780 11.1780 11.1780 11.6095 11.6095 11.6095 11.6095 11.6881 11.6881 11.6881 11.6881 11.8377 11.8377 11.8377 11.8377 11.9194 11.9194 11.9194 11.9194 12.0178 12.0178 12.0178 12.0178 12.2488 12.2488 12.2488 12.2488 12.3750 12.3750 12.3750 12.3750 12.4488 12.4488 12.4488 12.4488 13.1603 13.1603 13.1603 13.1603 13.5516 13.5516 13.5516 13.5516 14.6999 14.6999 14.6999 14.6999 15.0093 15.0093 15.0093 15.0093 16.7864 16.7864 16.7864 16.7864 16.9300 16.9300 16.9300 16.9300 17.6899 17.6899 17.6899 17.6899 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 0.1970 0.1749 ( 6692 PWs) bands (ev): -47.3535 -47.3535 -47.3535 -47.3535 -47.3484 -47.3484 -47.3484 -47.3484 -21.7169 -21.7169 -21.7169 -21.7169 -21.6968 -21.6968 -21.6968 -21.6968 -14.1374 -14.1374 -14.1373 -14.1373 -14.0787 -14.0787 -14.0784 -14.0784 -13.9881 -13.9881 -13.9879 -13.9879 -13.9262 -13.9262 -13.9261 -13.9261 5.8528 5.8528 5.8543 5.8543 5.9715 5.9715 5.9787 5.9787 8.2323 8.2323 8.2372 8.2372 9.0243 9.0243 9.0398 9.0398 10.4260 10.4260 10.4400 10.4400 10.8408 10.8408 10.8589 10.8589 10.9448 10.9448 10.9640 10.9640 11.1774 11.1774 11.1878 11.1878 11.6013 11.6013 11.6200 11.6200 11.6615 11.6615 11.6808 11.6808 11.8454 11.8454 11.8612 11.8612 11.9584 11.9584 11.9712 11.9712 12.1306 12.1306 12.1333 12.1333 12.2718 12.2718 12.2831 12.2831 12.4250 12.4250 12.4378 12.4378 12.5370 12.5370 12.5395 12.5395 13.2999 13.2999 13.3003 13.3003 13.5840 13.5840 13.5855 13.5855 14.4066 14.4066 14.4087 14.4087 14.9465 14.9465 14.9522 14.9522 16.5716 16.5716 16.5950 16.5950 16.9622 16.9622 16.9811 16.9811 17.7358 17.7358 17.7390 17.7390 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 14.2136 ev ! total energy = -949.38167757 Ry Harris-Foulkes estimate = -949.38167757 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -139.26283838 Ry hartree contribution = 159.52266364 Ry xc contribution = -358.68143724 Ry ewald contribution = -610.96000401 Ry smearing contrib. (-TS) = -0.00006157 Ry convergence has been achieved in 13 iterations Writing output data file HfSiNi.save init_run : 3.30s CPU 3.41s WALL ( 1 calls) electrons : 98.31s CPU 99.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.64s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 83.96s CPU 84.85s WALL ( 13 calls) sum_band : 11.82s CPU 11.92s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 2.55s CPU 2.58s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 432 calls) cegterg : 79.18s CPU 79.96s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.01s WALL ( 208 calls) addusdens : 1.32s CPU 1.33s WALL ( 13 calls) Called by *egterg: h_psi : 40.39s CPU 41.00s WALL ( 830 calls) s_psi : 8.98s CPU 8.99s WALL ( 830 calls) g_psi : 0.12s CPU 0.11s WALL ( 606 calls) cdiaghg : 21.52s CPU 21.84s WALL ( 814 calls) cegterg:over : 3.68s CPU 3.68s WALL ( 606 calls) cegterg:upda : 2.84s CPU 2.76s WALL ( 606 calls) cegterg:last : 1.39s CPU 1.39s WALL ( 224 calls) cdiaghg:chol : 1.36s CPU 1.38s WALL ( 814 calls) cdiaghg:inve : 1.04s CPU 1.07s WALL ( 814 calls) cdiaghg:para : 1.81s CPU 1.85s WALL ( 1628 calls) Called by h_psi: h_psi:vloc : 25.88s CPU 26.37s WALL ( 830 calls) h_psi:vnl : 14.36s CPU 14.45s WALL ( 830 calls) add_vuspsi : 7.94s CPU 7.96s WALL ( 830 calls) General routines calbec : 8.72s CPU 8.82s WALL ( 1038 calls) fft : 0.12s CPU 0.11s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 28.48s CPU 29.18s WALL ( 339396 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 11.74s CPU 11.97s WALL ( 339922 calls) PWSCF : 1m46.51s CPU 1m48.80s WALL This run was terminated on: 19:28:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=