Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52: 0 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 Cu.rel-pbe-dn-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 47 40 11 2141 1656 251 Max 48 41 12 2144 1671 254 Sum 1721 1455 409 77127 59895 9065 bravais-lattice index = 14 lattice parameter (alat) = 7.4096 a.u. unit-cell volume = 1252.9088 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 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)= 7.409616 celldm(2)= 1.659271 celldm(3)= 1.856159 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 1.659271 0.000000 ) a(3) = ( 0.000000 0.000000 1.856159 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.602674 -0.000000 ) b(3) = ( 0.000000 0.000000 0.538747 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.8296353 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9280796 ) 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 ) ( -0.8296353 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9280796 ) 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 ) ( -0.8296353 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9280796 ) 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 ) ( 0.8296353 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9280796 ) 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 0.1795823), wk = 0.0370370 k( 3) = ( 0.0000000 0.2008915 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2008915 0.1795823), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1795823), wk = 0.0740741 k( 7) = ( 0.1666667 0.2008915 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2008915 0.1795823), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1795823), wk = 0.0740741 k( 11) = ( 0.3333333 0.2008915 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2008915 0.1795823), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1795823), wk = 0.0370370 k( 15) = ( -0.5000000 0.2008915 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2008915 0.1795823), 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: 77127 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 59895 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 446, 92) NL pseudopotentials 1.14 Mb ( 223, 336) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2144) G-vector shells 0.01 Mb ( 1047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 446, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.94 Mb ( 336, 2, 92) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 75.98822, renormalised to 76.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 10.4 secs total energy = -574.98067920 Ry Harris-Foulkes estimate = -576.57903402 Ry estimated scf accuracy < 1.88967543 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.3 total cpu time spent up to now is 17.9 secs total energy = -575.27200346 Ry Harris-Foulkes estimate = -579.07199401 Ry estimated scf accuracy < 10.83234028 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.1 total cpu time spent up to now is 23.6 secs total energy = -576.27561958 Ry Harris-Foulkes estimate = -576.40424007 Ry estimated scf accuracy < 0.43252230 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 3.9 total cpu time spent up to now is 29.0 secs total energy = -576.36046736 Ry Harris-Foulkes estimate = -576.36459035 Ry estimated scf accuracy < 0.00852617 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 6.8 total cpu time spent up to now is 38.3 secs total energy = -576.36943256 Ry Harris-Foulkes estimate = -576.37281651 Ry estimated scf accuracy < 0.00786888 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.4 total cpu time spent up to now is 43.3 secs total energy = -576.37065844 Ry Harris-Foulkes estimate = -576.37144736 Ry estimated scf accuracy < 0.00196370 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 6.1 total cpu time spent up to now is 50.2 secs total energy = -576.37116037 Ry Harris-Foulkes estimate = -576.37134064 Ry estimated scf accuracy < 0.00069746 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 1.9 total cpu time spent up to now is 54.3 secs total energy = -576.37123536 Ry Harris-Foulkes estimate = -576.37123863 Ry estimated scf accuracy < 0.00001542 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 4.1 total cpu time spent up to now is 62.1 secs total energy = -576.37124627 Ry Harris-Foulkes estimate = -576.37124643 Ry estimated scf accuracy < 0.00000092 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 67.1 secs total energy = -576.37124612 Ry Harris-Foulkes estimate = -576.37124651 Ry estimated scf accuracy < 0.00000184 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.8 total cpu time spent up to now is 71.2 secs total energy = -576.37124613 Ry Harris-Foulkes estimate = -576.37124622 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 3.6 total cpu time spent up to now is 77.0 secs total energy = -576.37124621 Ry Harris-Foulkes estimate = -576.37124622 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 1.8 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7513 PWs) bands (ev): 0.0396 0.0396 2.0385 2.0385 2.1054 2.1054 2.5024 2.5024 5.0419 5.0419 5.0805 5.0805 5.8711 5.8711 6.0574 6.0574 6.0640 6.0640 6.2676 6.2676 6.3547 6.3547 6.3838 6.3838 6.4701 6.4701 6.5302 6.5302 6.6780 6.6780 6.7033 6.7033 6.9683 6.9683 7.0161 7.0161 7.0528 7.0528 7.1800 7.1800 7.2575 7.2575 7.2949 7.2949 7.3744 7.3744 7.4095 7.4095 7.5385 7.5385 7.6149 7.6149 7.9535 7.9535 8.2892 8.2892 8.3276 8.3276 9.0448 9.0448 9.1393 9.1393 9.5052 9.5052 9.5296 9.5296 9.5955 9.5955 9.8045 9.8045 10.1311 10.1311 10.7347 10.7347 11.1997 11.1997 11.2771 11.2771 11.4578 11.4578 11.5146 11.5146 11.7105 11.7105 11.7803 11.7803 12.5000 12.5000 13.2782 13.2782 13.5458 13.5460 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 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1796 ( 7489 PWs) bands (ev): 0.3422 0.3422 1.1442 1.1442 2.5455 2.5455 2.5514 2.5514 5.0207 5.0207 5.6985 5.6985 5.8072 5.8072 5.8867 5.8867 5.9467 5.9467 6.2376 6.2376 6.3363 6.3363 6.4006 6.4006 6.4994 6.4994 6.6397 6.6397 6.6617 6.6617 6.8123 6.8123 6.9213 6.9213 6.9574 6.9574 6.9983 6.9983 7.1085 7.1085 7.3034 7.3034 7.3502 7.3502 7.4162 7.4162 7.4681 7.4681 7.5018 7.5018 7.5714 7.5714 7.6831 7.6831 8.1749 8.1749 8.3662 8.3662 9.2200 9.2200 9.3220 9.3220 9.3321 9.3321 9.5842 9.5842 9.6347 9.6347 9.7816 9.7816 10.0627 10.0627 10.0731 10.0731 10.6531 10.6531 11.1234 11.1234 11.7333 11.7333 11.7967 11.7967 12.0479 12.0479 12.1690 12.1690 12.4687 12.4687 13.1185 13.1185 13.1858 13.1858 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009-0.0000 ( 7494 PWs) bands (ev): 0.4239 0.4239 1.4007 1.4007 2.2339 2.2339 2.3789 2.3789 4.7736 4.7736 4.9124 4.9124 5.7997 5.7997 6.1483 6.1483 6.2541 6.2541 6.3017 6.3017 6.3449 6.3449 6.4101 6.4101 6.6040 6.6040 6.6586 6.6586 6.7086 6.7086 6.7464 6.7464 6.9102 6.9102 6.9928 6.9928 7.2232 7.2232 7.2463 7.2463 7.3146 7.3146 7.3706 7.3706 7.4346 7.4346 7.4735 7.4735 7.5947 7.5947 7.6367 7.6367 7.7628 7.7628 8.6138 8.6138 8.6336 8.6336 8.8914 8.8914 9.0356 9.0356 9.3875 9.3875 9.7971 9.7971 9.8009 9.8009 9.8263 9.8263 10.1376 10.1376 10.6640 10.6640 10.8695 10.8695 10.9146 10.9146 11.0584 11.0584 11.2525 11.2525 12.0364 12.0364 12.4900 12.4900 12.7357 12.7357 13.2777 13.2777 13.3339 13.3339 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 0.9999 0.9999 0.0025 0.0025 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 k = 0.0000 0.2009 0.1796 ( 7495 PWs) bands (ev): 0.6949 0.6949 1.2978 1.2978 1.9185 1.9185 2.2444 2.2444 5.0501 5.0501 5.3002 5.3002 5.5905 5.5905 5.8904 5.8904 6.2931 6.2931 6.3149 6.3149 6.4003 6.4003 6.4575 6.4575 6.5764 6.5764 6.6408 6.6408 6.8252 6.8252 6.8627 6.8627 6.9560 6.9560 6.9983 6.9983 7.1187 7.1187 7.2148 7.2148 7.3092 7.3092 7.3568 7.3568 7.4644 7.4644 7.5434 7.5434 7.6103 7.6103 7.7662 7.7662 7.9497 7.9497 8.2807 8.2807 8.5772 8.5772 8.8262 8.8262 9.0112 9.0112 9.1889 9.1889 9.4300 9.4300 9.8535 9.8535 9.8827 9.8827 9.9365 9.9365 10.2980 10.2980 10.3391 10.3391 11.2470 11.2470 11.7125 11.7125 11.7449 11.7449 11.8995 11.8995 12.7343 12.7343 12.7933 12.7933 12.8450 12.8450 13.0675 13.0675 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 0.0000 0.0000 0.0000 0.0000 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 ( 7453 PWs) bands (ev): 0.3149 0.3149 2.1713 2.1713 2.2605 2.2605 2.5282 2.5282 4.9468 4.9468 5.3136 5.3136 5.9970 5.9970 6.0239 6.0239 6.1672 6.1672 6.2379 6.2379 6.3578 6.3578 6.3780 6.3780 6.4978 6.4978 6.5909 6.5909 6.6841 6.6841 6.7621 6.7621 6.8925 6.8925 7.0115 7.0115 7.1226 7.1226 7.1450 7.1450 7.1882 7.1882 7.2376 7.2376 7.3532 7.3532 7.4422 7.4422 7.4795 7.4795 7.5148 7.5148 7.7946 7.7946 8.3106 8.3106 8.3437 8.3437 8.5192 8.5192 8.5595 8.5595 9.1902 9.1902 9.3146 9.3146 9.5773 9.5773 9.8212 9.8212 9.8459 9.8459 10.6257 10.6257 10.8482 10.8482 11.1187 11.1187 11.3285 11.3285 11.5909 11.5909 12.2862 12.2862 12.4286 12.4286 12.7383 12.7383 12.8236 12.8236 12.9662 12.9662 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 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 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 0.1796 ( 7468 PWs) bands (ev): 0.6039 0.6039 1.3633 1.3633 2.5768 2.5768 2.6072 2.6072 5.1279 5.1279 5.7864 5.7864 5.8036 5.8036 5.9838 5.9838 6.0379 6.0379 6.1774 6.1774 6.3284 6.3284 6.3669 6.3669 6.5300 6.5300 6.5997 6.5997 6.7856 6.7856 6.8009 6.8009 6.8899 6.8899 6.9133 6.9133 7.0055 7.0055 7.0881 7.0881 7.2157 7.2157 7.3218 7.3218 7.3417 7.3417 7.4032 7.4032 7.5495 7.5495 7.6559 7.6559 7.7948 7.7948 8.0074 8.0074 8.1270 8.1270 8.5935 8.5935 8.9000 8.9000 9.0679 9.0679 9.3260 9.3260 9.4501 9.4501 9.6364 9.6364 9.7815 9.7815 10.3646 10.3646 10.6926 10.6926 11.4478 11.4478 11.5539 11.5539 11.6869 11.6869 12.3011 12.3011 12.4722 12.4722 12.6494 12.6494 12.8009 12.8009 13.0814 13.0814 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 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 0.2009-0.0000 ( 7504 PWs) bands (ev): 0.6747 0.6747 1.5723 1.5723 2.3585 2.3585 2.4709 2.4709 4.9855 4.9855 5.0005 5.0005 5.6744 5.6744 6.0656 6.0656 6.2850 6.2850 6.3354 6.3354 6.4649 6.4649 6.5172 6.5172 6.5548 6.5548 6.6196 6.6196 6.7366 6.7366 6.7606 6.7606 6.9127 6.9127 6.9885 6.9885 7.1441 7.1441 7.1917 7.1917 7.2361 7.2361 7.3219 7.3219 7.3683 7.3683 7.4079 7.4079 7.5305 7.5305 7.5970 7.5970 7.8463 7.8463 8.2310 8.2310 8.4457 8.4457 8.7635 8.7635 9.0627 9.0627 9.1870 9.1870 9.3430 9.3430 9.5200 9.5200 9.5586 9.5586 9.7998 9.7998 10.4918 10.4918 10.6364 10.6364 10.9757 10.9757 11.2419 11.2419 11.7060 11.7060 12.0239 12.0239 12.5590 12.5590 12.5920 12.5920 12.8539 12.8539 13.5112 13.5113 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 0.0000 0.0000 0.0000 0.0000 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 0.2009 0.1796 ( 7487 PWs) bands (ev): 0.9293 0.9293 1.4805 1.4805 2.0755 2.0755 2.3517 2.3517 5.1944 5.1944 5.4040 5.4040 5.5954 5.5954 5.8800 5.8800 6.2625 6.2625 6.3218 6.3218 6.4495 6.4495 6.4742 6.4742 6.5540 6.5540 6.5881 6.5881 6.8173 6.8173 6.8373 6.8373 6.9543 6.9543 6.9931 6.9931 7.0964 7.0964 7.1680 7.1680 7.2209 7.2209 7.2563 7.2563 7.3765 7.3765 7.4334 7.4334 7.6175 7.6175 7.7361 7.7361 7.9505 7.9505 8.0252 8.0252 8.2249 8.2249 8.5252 8.5252 8.9725 8.9725 9.0369 9.0369 9.3500 9.3500 9.5943 9.5943 9.7565 9.7565 9.9340 9.9340 10.5117 10.5117 10.7618 10.7618 10.8639 10.8639 11.1702 11.1702 11.6595 11.6595 12.1160 12.1160 12.2585 12.2585 12.5255 12.5255 13.1734 13.1734 13.3986 13.3986 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 0.8709 0.8709 0.0037 0.0037 0.0000 0.0000 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 ( 7489 PWs) bands (ev): 1.0767 1.0767 2.4538 2.4538 2.4907 2.4907 2.5872 2.5872 4.7877 4.7877 5.6274 5.6274 5.6325 5.6325 5.8716 5.8716 5.9443 5.9443 6.4366 6.4366 6.4937 6.4937 6.5121 6.5121 6.5901 6.5901 6.7883 6.7883 6.8188 6.8188 6.8288 6.8288 6.8943 6.8943 6.9653 6.9653 7.0460 7.0460 7.2067 7.2067 7.2169 7.2169 7.2384 7.2384 7.2533 7.2533 7.3270 7.3270 7.3885 7.3885 7.6013 7.6013 7.6419 7.6419 7.6996 7.6996 7.8179 7.8179 8.3195 8.3195 8.3750 8.3750 8.7989 8.7989 9.0022 9.0022 9.2496 9.2496 9.4280 9.4280 9.6372 9.6372 10.6059 10.6059 10.6226 10.6226 11.1644 11.1644 11.3439 11.3439 12.0264 12.0264 12.2729 12.2729 12.3164 12.3164 12.4251 12.4251 12.8170 12.8170 13.1820 13.1820 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 0.0000 0.0000 0.0000 0.0000 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 0.1796 ( 7470 PWs) bands (ev): 1.3195 1.3195 1.9219 1.9219 2.6163 2.6163 2.6448 2.6448 4.9067 4.9067 5.3026 5.3026 5.7942 5.7942 6.0177 6.0177 6.1114 6.1114 6.3011 6.3011 6.3769 6.3769 6.4351 6.4351 6.6481 6.6481 6.6987 6.6987 6.8148 6.8148 6.8380 6.8380 6.8712 6.8712 6.9499 6.9499 7.0373 7.0373 7.1140 7.1140 7.2540 7.2540 7.2926 7.2926 7.3519 7.3519 7.4012 7.4012 7.5354 7.5354 7.5987 7.5987 7.6456 7.6456 7.9327 7.9327 8.0221 8.0221 8.0700 8.0700 8.5219 8.5219 8.6868 8.6868 8.9064 8.9064 9.1186 9.1186 9.4871 9.4871 9.6008 9.6008 10.1607 10.1607 10.5029 10.5029 11.2278 11.2278 11.6360 11.6360 11.6882 11.6882 12.4286 12.4286 12.5523 12.5523 12.7332 12.7332 12.8834 12.8834 13.0983 13.0983 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 0.0000 0.0000 0.0000 0.0000 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 0.2009-0.0000 ( 7468 PWs) bands (ev): 1.3558 1.3558 2.0064 2.0064 2.5318 2.5318 2.6050 2.6050 5.0777 5.0777 5.2780 5.2780 5.4106 5.4106 5.7749 5.7749 6.1969 6.1969 6.5131 6.5131 6.5332 6.5332 6.5794 6.5794 6.6224 6.6224 6.7344 6.7344 6.8081 6.8081 6.8628 6.8628 6.9383 6.9383 7.0293 7.0293 7.0556 7.0556 7.1337 7.1337 7.1760 7.1760 7.2113 7.2113 7.3344 7.3344 7.3768 7.3768 7.5081 7.5081 7.5494 7.5494 7.6380 7.6380 7.7621 7.7621 8.0601 8.0601 8.4056 8.4056 8.5904 8.5904 8.7289 8.7289 8.9020 8.9020 8.9721 8.9721 9.3259 9.3259 9.3489 9.3489 10.4877 10.4877 10.5644 10.5644 10.7371 10.7371 11.2236 11.2236 12.1565 12.1565 12.1737 12.1737 12.6845 12.6845 12.7604 12.7604 13.0936 13.0936 13.7238 13.7241 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 0.9765 0.9765 0.0000 0.0000 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 0.2009 0.1796 ( 7475 PWs) bands (ev): 1.5560 1.5560 1.9473 1.9473 2.3923 2.3923 2.5280 2.5280 5.0835 5.0835 5.2668 5.2668 5.4395 5.4395 5.7607 5.7607 6.2522 6.2522 6.4014 6.4014 6.4911 6.4911 6.5882 6.5882 6.6266 6.6266 6.6786 6.6786 6.7822 6.7822 6.8299 6.8299 6.9237 6.9237 6.9512 6.9512 7.0629 7.0629 7.1096 7.1096 7.1880 7.1880 7.2229 7.2229 7.3015 7.3015 7.3865 7.3865 7.4904 7.4904 7.5401 7.5401 7.7138 7.7138 7.7939 7.7939 8.1769 8.1769 8.3877 8.3877 8.5288 8.5288 8.7481 8.7481 9.0664 9.0664 9.3883 9.3883 9.5033 9.5033 9.5649 9.5649 10.2498 10.2498 10.5817 10.5817 10.8004 10.8004 11.0120 11.0120 11.8839 11.8839 12.2010 12.2010 12.5155 12.5155 12.7516 12.7516 13.2572 13.2572 13.5660 13.5660 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 0.2832 0.2832 0.0000 0.0000 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 ( 7476 PWs) bands (ev): 2.0475 2.0475 2.0475 2.0475 2.6131 2.6131 2.6131 2.6131 5.0464 5.0464 5.0464 5.0464 5.4349 5.4349 5.4349 5.4349 6.3673 6.3673 6.3673 6.3673 6.6346 6.6346 6.6346 6.6346 6.7696 6.7696 6.7696 6.7696 6.8861 6.8861 6.8861 6.8861 6.9414 6.9414 6.9414 6.9414 7.1575 7.1575 7.1575 7.1575 7.2023 7.2023 7.2023 7.2023 7.2298 7.2298 7.2298 7.2298 7.3892 7.3892 7.3892 7.3892 7.7316 7.7316 7.7316 7.7316 8.1324 8.1324 8.1324 8.1324 8.1682 8.1682 8.1682 8.1682 8.9571 8.9571 8.9571 8.9571 9.5076 9.5076 9.5076 9.5076 10.7559 10.7559 10.7559 10.7559 11.2743 11.2743 11.2743 11.2743 11.8662 11.8662 11.8662 11.8662 12.2357 12.2357 12.2357 12.2357 13.0838 13.0838 13.0838 13.0838 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 0.9126 0.9126 0.9126 0.9126 0.0000 0.0000 0.0000 0.0000 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 0.1796 ( 7476 PWs) bands (ev): 2.1631 2.1631 2.1638 2.1638 2.5249 2.5249 2.5250 2.5250 4.6139 4.6139 4.6181 4.6181 5.8305 5.8305 5.8382 5.8382 6.3191 6.3191 6.3404 6.3404 6.5460 6.5460 6.5599 6.5599 6.6988 6.6988 6.7227 6.7227 6.8465 6.8465 6.8806 6.8806 6.9584 6.9584 6.9624 6.9624 7.1534 7.1534 7.1588 7.1588 7.2754 7.2754 7.2799 7.2799 7.3477 7.3477 7.3646 7.3646 7.4363 7.4363 7.4522 7.4522 7.8757 7.8757 7.9060 7.9060 8.1904 8.1904 8.2137 8.2137 8.2900 8.2900 8.3219 8.3219 8.6735 8.6735 8.6939 8.6939 9.5855 9.5855 9.6098 9.6098 10.1548 10.1548 10.1569 10.1569 11.2241 11.2241 11.2293 11.2293 12.1442 12.1442 12.1832 12.1832 12.5190 12.5190 12.5231 12.5231 13.1690 13.1690 13.1710 13.1710 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 0.0000 0.0000 0.0000 0.0000 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 0.2009 0.0000 ( 7492 PWs) bands (ev): 2.1803 2.1803 2.1803 2.1803 2.4568 2.4568 2.4568 2.4568 5.1731 5.1731 5.1731 5.1731 5.3170 5.3170 5.3170 5.3170 6.5929 6.5929 6.5929 6.5929 6.6384 6.6384 6.6384 6.6384 6.7187 6.7187 6.7187 6.7187 6.8620 6.8620 6.8620 6.8620 7.0389 7.0389 7.0389 7.0389 7.1315 7.1315 7.1315 7.1315 7.2013 7.2013 7.2013 7.2013 7.3094 7.3094 7.3094 7.3094 7.4340 7.4340 7.4340 7.4340 7.6879 7.6879 7.6879 7.6879 7.9665 7.9665 7.9665 7.9665 8.0614 8.0614 8.0614 8.0614 8.9406 8.9406 8.9406 8.9406 9.1401 9.1401 9.1401 9.1401 10.6347 10.6347 10.6347 10.6347 10.9139 10.9139 10.9139 10.9139 12.6071 12.6071 12.6071 12.6071 12.8220 12.8220 12.8220 12.8220 13.3586 13.3586 13.3586 13.3586 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 0.0001 0.0001 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 k =-0.5000 0.2009 0.1796 ( 7470 PWs) bands (ev): 2.2529 2.2529 2.2535 2.2535 2.4338 2.4338 2.4344 2.4344 4.8500 4.8500 4.8526 4.8526 5.4620 5.4620 5.4623 5.4623 6.4533 6.4533 6.4840 6.4840 6.5613 6.5613 6.5757 6.5757 6.7460 6.7460 6.7569 6.7569 6.8065 6.8065 6.8221 6.8221 6.9934 6.9934 6.9938 6.9938 7.1312 7.1312 7.1332 7.1332 7.2323 7.2323 7.2336 7.2336 7.3342 7.3342 7.3365 7.3365 7.4380 7.4380 7.4451 7.4451 7.6320 7.6320 7.6510 7.6510 8.2213 8.2213 8.2355 8.2355 8.3424 8.3424 8.3621 8.3621 9.0449 9.0449 9.0573 9.0573 9.4018 9.4018 9.4137 9.4137 10.3103 10.3103 10.3122 10.3122 10.9065 10.9065 10.9107 10.9107 12.4054 12.4054 12.4135 12.4135 12.7819 12.7819 12.7867 12.7867 13.4165 13.4165 13.4168 13.4168 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 0.0002 0.0002 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 the Fermi energy is 10.7878 ev ! total energy = -576.37124621 Ry Harris-Foulkes estimate = -576.37124622 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.93809205 Ry hartree contribution = 192.85767947 Ry xc contribution = -229.47519861 Ry ewald contribution = -323.81528727 Ry smearing contrib. (-TS) = -0.00034775 Ry convergence has been achieved in 13 iterations Writing output data file ZrSiCu.save init_run : 2.82s CPU 2.94s WALL ( 1 calls) electrons : 75.26s CPU 76.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.58s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.40s CPU 65.07s WALL ( 13 calls) sum_band : 9.08s CPU 9.17s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.05s WALL ( 14 calls) newd : 1.67s CPU 1.70s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 432 calls) cegterg : 60.44s CPU 60.96s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.96s WALL ( 208 calls) addusdens : 0.80s CPU 0.80s WALL ( 13 calls) Called by *egterg: h_psi : 35.53s CPU 35.83s WALL ( 946 calls) s_psi : 5.77s CPU 5.85s WALL ( 946 calls) g_psi : 0.11s CPU 0.09s WALL ( 722 calls) cdiaghg : 13.46s CPU 13.54s WALL ( 930 calls) cegterg:over : 2.80s CPU 2.78s WALL ( 722 calls) cegterg:upda : 2.16s CPU 2.23s WALL ( 722 calls) cegterg:last : 0.92s CPU 0.96s WALL ( 224 calls) cdiaghg:chol : 0.85s CPU 0.82s WALL ( 930 calls) cdiaghg:inve : 0.54s CPU 0.60s WALL ( 930 calls) cdiaghg:para : 1.10s CPU 1.05s WALL ( 1860 calls) Called by h_psi: h_psi:vloc : 25.52s CPU 25.84s WALL ( 946 calls) h_psi:vnl : 9.84s CPU 9.83s WALL ( 946 calls) add_vuspsi : 5.38s CPU 5.30s WALL ( 946 calls) General routines calbec : 5.97s CPU 6.05s WALL ( 1154 calls) fft : 0.12s CPU 0.13s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 28.14s CPU 28.52s WALL ( 266484 calls) interpolate : 0.05s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 10.59s CPU 10.89s WALL ( 267010 calls) PWSCF : 1m21.67s CPU 1m24.09s WALL This run was terminated on: 17:53:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=