Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:17 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 45 38 11 2053 1595 243 Max 46 39 13 2062 1613 247 Sum 1653 1403 401 74107 57747 8817 bravais-lattice index = 14 lattice parameter (alat) = 7.2093 a.u. unit-cell volume = 1209.7939 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 7.209305 celldm(2)= 1.695937 celldm(3)= 1.903801 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 1.695937 0.000000 ) a(3) = ( 0.000000 0.000000 1.903801 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.589645 -0.000000 ) b(3) = ( 0.000000 0.000000 0.525265 ) 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 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 Zr 4.00 91.22400 Zr( 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 ) ( 0.8479685 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9519004 ) 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 ) ( 0.8479685 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9519004 ) 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 ) ( 0.8479685 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9519004 ) 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 ) ( 0.8479685 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9519004 ) 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 0.1750883), wk = 0.0370370 k( 3) = ( 0.0000000 0.1965482 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1965482 0.1750883), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1750883), wk = 0.0740741 k( 7) = ( 0.1666667 0.1965482 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1965482 0.1750883), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1750883), wk = 0.0740741 k( 11) = ( 0.3333333 0.1965482 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1965482 0.1750883), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1750883), wk = 0.0370370 k( 15) = ( -0.5000000 0.1965482 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1965482 0.1750883), 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: 74107 G-vectors FFT dimensions: ( 36, 60, 72) Smooth grid: 57747 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 432, 86) NL pseudopotentials 1.11 Mb ( 216, 336) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.02 Mb ( 2058) G-vector shells 0.01 Mb ( 1052) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 432, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.88 Mb ( 336, 2, 86) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 71.98814, renormalised to 72.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 9.9 secs total energy = -486.36900741 Ry Harris-Foulkes estimate = -488.01056616 Ry estimated scf accuracy < 1.93677249 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 10.6 total cpu time spent up to now is 20.8 secs total energy = -477.24233323 Ry Harris-Foulkes estimate = -498.72178842 Ry estimated scf accuracy < 178.41763689 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.8 total cpu time spent up to now is 28.8 secs total energy = -487.82728482 Ry Harris-Foulkes estimate = -487.86743104 Ry estimated scf accuracy < 0.35373831 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 1.2 total cpu time spent up to now is 32.4 secs total energy = -487.81634168 Ry Harris-Foulkes estimate = -487.84111744 Ry estimated scf accuracy < 0.14416787 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.6 total cpu time spent up to now is 36.1 secs total energy = -487.82587405 Ry Harris-Foulkes estimate = -487.82721148 Ry estimated scf accuracy < 0.01138140 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 5.1 total cpu time spent up to now is 43.8 secs total energy = -487.83308058 Ry Harris-Foulkes estimate = -487.83331483 Ry estimated scf accuracy < 0.00409332 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-06, avg # of iterations = 1.1 total cpu time spent up to now is 47.3 secs total energy = -487.83281119 Ry Harris-Foulkes estimate = -487.83317001 Ry estimated scf accuracy < 0.00217483 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 50.9 secs total energy = -487.83294574 Ry Harris-Foulkes estimate = -487.83295942 Ry estimated scf accuracy < 0.00006779 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-08, avg # of iterations = 4.3 total cpu time spent up to now is 58.2 secs total energy = -487.83298711 Ry Harris-Foulkes estimate = -487.83299938 Ry estimated scf accuracy < 0.00006280 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 1.4 total cpu time spent up to now is 61.8 secs total energy = -487.83299090 Ry Harris-Foulkes estimate = -487.83299164 Ry estimated scf accuracy < 0.00000570 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 3.8 total cpu time spent up to now is 67.2 secs total energy = -487.83299222 Ry Harris-Foulkes estimate = -487.83299245 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-10, avg # of iterations = 3.4 total cpu time spent up to now is 73.0 secs total energy = -487.83299237 Ry Harris-Foulkes estimate = -487.83299242 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 1.0 total cpu time spent up to now is 76.6 secs total energy = -487.83299238 Ry Harris-Foulkes estimate = -487.83299239 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 82.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7201 PWs) bands (ev): 0.4343 0.4343 2.2995 2.2995 2.6514 2.6514 2.9806 2.9806 5.3582 5.3582 5.6958 5.6958 6.3017 6.3017 6.6342 6.6342 6.9115 6.9115 7.4742 7.4742 7.5072 7.5072 7.5223 7.5223 7.5669 7.5669 7.5939 7.5939 7.8317 7.8317 8.0665 8.0665 8.3206 8.3206 8.5026 8.5026 8.5137 8.5137 8.7475 8.7475 8.8736 8.8736 8.9256 8.9256 8.9846 8.9846 9.1804 9.1804 9.2831 9.2831 9.4818 9.4818 9.5765 9.5765 9.6681 9.6681 9.8590 9.8590 9.9190 9.9190 9.9556 9.9556 10.0792 10.0792 10.2720 10.2720 10.2938 10.2938 10.6319 10.6319 10.8480 10.8480 11.0874 11.0874 11.7139 11.7139 11.9705 11.9705 12.0151 12.0151 12.1569 12.1569 12.3690 12.3690 12.6995 12.6995 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 0.9711 0.9711 0.0000 0.0000 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 0.1751 ( 7189 PWs) bands (ev): 0.7383 0.7383 1.5348 1.5348 2.9816 2.9816 3.0135 3.0135 5.4796 5.4796 6.2080 6.2080 6.3086 6.3086 6.5547 6.5547 6.6694 6.6694 7.3708 7.3708 7.4140 7.4140 7.4612 7.4612 7.6376 7.6376 7.7612 7.7612 7.9657 7.9657 8.0233 8.0233 8.0988 8.0988 8.2210 8.2210 8.5806 8.5806 8.6984 8.6984 8.7548 8.7548 8.8246 8.8246 9.1199 9.1199 9.1587 9.1587 9.2258 9.2258 9.3944 9.3944 9.4534 9.4534 9.5685 9.5685 9.9501 9.9501 10.0517 10.0517 10.1982 10.1982 10.2554 10.2554 10.3676 10.3676 10.4525 10.4525 10.4894 10.4894 10.6106 10.6106 10.8264 10.8264 11.2320 11.2320 11.8816 11.8816 12.3647 12.3647 12.4939 12.4939 12.6053 12.6053 12.8785 12.8785 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 0.9940 0.9940 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 0.1965-0.0000 ( 7212 PWs) bands (ev): 0.8355 0.8355 1.8772 1.8772 2.4989 2.4989 2.8241 2.8241 5.3084 5.3084 5.3269 5.3269 6.3793 6.3793 7.1133 7.1133 7.3769 7.3769 7.4214 7.4214 7.4540 7.4540 7.5031 7.5031 7.6648 7.6648 7.8202 7.8202 7.8943 7.8943 8.0714 8.0714 8.3688 8.3688 8.6328 8.6328 8.7114 8.7114 8.7992 8.7992 8.8420 8.8420 8.8670 8.8670 9.0925 9.0925 9.1869 9.1869 9.2500 9.2500 9.4375 9.4375 9.4771 9.4771 9.5411 9.5411 9.6807 9.6807 9.7455 9.7455 10.0358 10.0358 10.1104 10.1104 10.1672 10.1672 10.2036 10.2036 10.5727 10.5727 10.9527 10.9527 11.2816 11.2816 11.5647 11.5647 11.7785 11.7785 11.8945 11.8945 12.0829 12.0829 12.8379 12.8379 12.8417 12.8417 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 0.0151 0.0151 0.0000 0.0000 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 0.1965 0.1751 ( 7211 PWs) bands (ev): 1.1118 1.1118 1.7536 1.7536 2.2729 2.2729 2.6444 2.6444 5.5357 5.5357 5.7974 5.7974 6.2284 6.2284 6.6989 6.6989 7.3692 7.3692 7.4513 7.4513 7.5311 7.5311 7.5969 7.5969 7.8324 7.8324 7.8452 7.8452 7.9618 7.9618 8.0158 8.0158 8.3918 8.3918 8.5165 8.5165 8.5409 8.5409 8.7350 8.7350 8.8228 8.8228 8.9217 8.9217 9.0150 9.0150 9.1384 9.1384 9.1689 9.1689 9.3076 9.3076 9.3842 9.3842 9.4624 9.4624 9.8498 9.8498 9.8699 9.8699 9.9064 9.9064 10.0963 10.0963 10.3482 10.3482 10.3802 10.3802 10.6331 10.6331 10.6830 10.6830 10.9768 10.9768 11.0229 11.0229 12.0743 12.0743 12.4178 12.4178 12.6076 12.6076 12.6826 12.6826 13.1161 13.1161 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 0.0026 0.0026 0.0001 0.0001 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 ( 7236 PWs) bands (ev): 0.7314 0.7314 2.4969 2.4969 2.7503 2.7503 2.9714 2.9714 5.3348 5.3348 5.9432 5.9432 6.4617 6.4617 6.7309 6.7309 7.0961 7.0961 7.2106 7.2106 7.3354 7.3354 7.4581 7.4581 7.6410 7.6410 7.6886 7.6886 7.7312 7.7312 8.1506 8.1506 8.3565 8.3565 8.3728 8.3728 8.5164 8.5164 8.6797 8.6797 8.7092 8.7092 8.8339 8.8339 8.9195 8.9195 9.0418 9.0418 9.1377 9.1377 9.3334 9.3334 9.4350 9.4350 9.5395 9.5395 9.7723 9.7723 9.7825 9.7825 9.8051 9.8051 9.9875 9.9875 10.1395 10.1395 10.2958 10.2958 10.5517 10.5517 10.6734 10.6734 11.4773 11.4773 11.5884 11.5884 11.7968 11.7968 11.8804 11.8804 12.2216 12.2216 12.7685 12.7685 13.0473 13.0473 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 0.0000 0.0000 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 0.1751 ( 7213 PWs) bands (ev): 1.0210 1.0210 1.7745 1.7745 3.0114 3.0114 3.0254 3.0254 5.5959 5.5959 6.3728 6.3728 6.4913 6.4913 6.5590 6.5590 6.8747 6.8747 7.1615 7.1615 7.2613 7.2613 7.3312 7.3312 7.6297 7.6297 7.6736 7.6736 7.9998 7.9998 8.1326 8.1326 8.2292 8.2292 8.2506 8.2506 8.3129 8.3129 8.4636 8.4636 8.7831 8.7831 8.9046 8.9046 8.9890 8.9890 9.1564 9.1564 9.2270 9.2270 9.2730 9.2730 9.3238 9.3238 9.4819 9.4819 9.7114 9.7114 9.7935 9.7935 9.8762 9.8762 9.9562 9.9562 10.1132 10.1132 10.3755 10.3755 10.4506 10.4506 10.5612 10.5612 11.3635 11.3635 11.4723 11.4723 12.1626 12.1626 12.1918 12.1918 12.4053 12.4053 12.8148 12.8148 12.8726 12.8726 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 0.0000 0.0000 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 0.1965-0.0000 ( 7221 PWs) bands (ev): 1.1039 1.1039 2.0477 2.0477 2.6511 2.6511 2.8963 2.8963 5.4616 5.4616 5.5551 5.5551 6.3255 6.3255 7.0001 7.0001 7.3263 7.3263 7.3928 7.3928 7.4996 7.4996 7.6101 7.6101 7.7134 7.7134 7.7223 7.7223 7.7581 7.7581 8.1140 8.1140 8.2692 8.2692 8.5651 8.5651 8.6428 8.6428 8.7153 8.7153 8.7547 8.7547 8.7870 8.7870 8.8880 8.8880 8.9917 8.9917 9.0760 9.0760 9.1912 9.1912 9.2993 9.2993 9.4055 9.4055 9.7034 9.7034 9.9013 9.9013 9.9692 9.9692 10.0708 10.0708 10.1787 10.1787 10.4046 10.4046 10.5614 10.5614 10.5869 10.5869 11.1784 11.1784 11.3151 11.3151 11.7679 11.7679 11.8928 11.8928 12.2289 12.2289 12.7765 12.7765 13.0962 13.0962 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 0.0000 0.0000 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 0.1965 0.1751 ( 7212 PWs) bands (ev): 1.3626 1.3626 1.9459 1.9459 2.4352 2.4352 2.7458 2.7458 5.7156 5.7156 5.9568 5.9568 6.2763 6.2763 6.7039 6.7039 7.2135 7.2135 7.3587 7.3587 7.4886 7.4886 7.5028 7.5028 7.7002 7.7002 7.7441 7.7441 7.9670 7.9670 8.1009 8.1009 8.2687 8.2687 8.3799 8.3799 8.5893 8.5893 8.6568 8.6568 8.7110 8.7110 8.7738 8.7738 8.8795 8.8795 8.9666 8.9666 9.1340 9.1340 9.1858 9.1858 9.3062 9.3062 9.3839 9.3839 9.7392 9.7392 9.8234 9.8234 9.8566 9.8566 9.9979 9.9979 10.3103 10.3103 10.5369 10.5369 10.6027 10.6027 10.6903 10.6903 11.1867 11.1867 11.5488 11.5488 11.6482 11.6482 12.0288 12.0288 12.3906 12.3906 12.6288 12.6288 12.8516 12.8516 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 0.0000 0.0000 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 ( 7228 PWs) bands (ev): 1.5447 1.5447 2.8527 2.8527 2.9207 2.9207 2.9583 2.9583 5.2959 5.2959 6.2595 6.2595 6.3686 6.3686 6.5899 6.5899 6.6501 6.6501 7.1726 7.1726 7.5841 7.5841 7.6283 7.6283 7.6360 7.6360 7.9403 7.9403 7.9998 7.9998 8.0096 8.0096 8.2940 8.2940 8.3280 8.3280 8.3811 8.3811 8.4806 8.4806 8.5644 8.5644 8.8055 8.8055 8.8158 8.8158 9.0280 9.0280 9.0327 9.0327 9.1182 9.1182 9.2591 9.2591 9.4125 9.4125 9.4471 9.4471 9.4588 9.4588 9.5629 9.5629 9.7717 9.7717 9.9627 9.9627 10.0070 10.0070 10.5654 10.5654 10.6915 10.6915 11.4308 11.4308 11.5531 11.5531 12.1149 12.1149 12.1642 12.1642 12.3409 12.3409 12.6543 12.6543 12.8123 12.8131 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 0.0000 0.0000 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 0.1751 ( 7237 PWs) bands (ev): 1.7839 1.7839 2.3699 2.3699 2.9935 2.9935 3.0340 3.0340 5.4755 5.4755 5.9565 5.9565 6.4220 6.4220 6.8446 6.8446 6.8901 6.8901 7.0827 7.0827 7.2793 7.2793 7.4577 7.4577 7.7682 7.7682 7.8115 7.8115 7.9859 7.9859 8.1960 8.1960 8.2229 8.2229 8.3262 8.3262 8.4375 8.4375 8.5290 8.5290 8.6287 8.6287 8.8599 8.8599 8.9221 8.9221 9.0179 9.0179 9.0333 9.0333 9.0585 9.0585 9.2722 9.2722 9.3720 9.3720 9.4142 9.4142 9.4344 9.4344 9.4956 9.4956 9.7350 9.7350 9.9800 9.9800 10.0924 10.0924 10.3859 10.3859 10.5167 10.5167 11.2719 11.2719 11.6428 11.6428 12.0942 12.0942 12.2865 12.2865 12.3900 12.3900 12.7600 12.7600 12.9527 12.9527 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 0.0000 0.0000 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 0.1965-0.0000 ( 7241 PWs) bands (ev): 1.8204 1.8204 2.4570 2.4570 2.9025 2.9025 2.9875 2.9875 5.6689 5.6689 5.9601 5.9601 6.1173 6.1173 6.5357 6.5357 6.8242 6.8242 7.4129 7.4129 7.6294 7.6294 7.6990 7.6990 7.7779 7.7779 7.8965 7.8965 8.0458 8.0458 8.1117 8.1117 8.2686 8.2686 8.3403 8.3403 8.4217 8.4217 8.5473 8.5473 8.6367 8.6367 8.6988 8.6988 8.7143 8.7143 8.8029 8.8029 8.9318 8.9318 9.1256 9.1256 9.2314 9.2314 9.3264 9.3264 9.4397 9.4397 9.5893 9.5893 9.6113 9.6113 9.8284 9.8284 9.8914 9.8914 10.1249 10.1249 10.2290 10.2290 10.4844 10.4844 11.3723 11.3723 11.4551 11.4551 11.6674 11.6674 11.9096 11.9096 12.6055 12.6055 12.7533 12.7533 13.1593 13.1594 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 0.0000 0.0000 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 0.1965 0.1751 ( 7230 PWs) bands (ev): 2.0198 2.0198 2.4130 2.4130 2.7680 2.7680 2.9119 2.9119 5.7129 5.7129 5.9518 5.9518 6.1003 6.1003 6.5077 6.5077 6.9900 6.9900 7.2870 7.2870 7.4685 7.4685 7.5757 7.5757 7.7213 7.7213 7.8017 7.8017 7.9771 7.9771 8.0724 8.0724 8.2701 8.2701 8.3393 8.3393 8.5577 8.5577 8.6259 8.6259 8.6741 8.6741 8.7430 8.7430 8.8373 8.8373 8.8891 8.8891 8.9630 8.9630 9.0416 9.0416 9.1814 9.1814 9.2708 9.2708 9.5209 9.5209 9.5668 9.5668 9.6234 9.6234 9.7758 9.7758 10.1087 10.1087 10.3009 10.3009 10.3714 10.3714 10.6179 10.6179 11.2289 11.2289 11.4859 11.4859 11.7057 11.7057 11.8989 11.8989 12.4599 12.4599 12.8059 12.8059 12.9677 12.9677 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 0.0000 0.0000 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 ( 7236 PWs) bands (ev): 2.5383 2.5383 2.5383 2.5383 2.9652 2.9652 2.9652 2.9652 5.6815 5.6815 5.6815 5.6815 5.9952 5.9952 5.9952 5.9952 7.3068 7.3068 7.3068 7.3068 7.6560 7.6560 7.6560 7.6560 7.7364 7.7364 7.7364 7.7364 8.2799 8.2799 8.2799 8.2799 8.3427 8.3427 8.3427 8.3427 8.3781 8.3781 8.3781 8.3781 8.6561 8.6561 8.6561 8.6561 8.8926 8.8926 8.8926 8.8926 9.0123 9.0123 9.0123 9.0123 9.3206 9.3206 9.3206 9.3206 9.4296 9.4296 9.4296 9.4296 9.5638 9.5638 9.5638 9.5638 9.6942 9.6942 9.6942 9.6942 10.5390 10.5390 10.5390 10.5390 11.7576 11.7576 11.7576 11.7576 11.9462 11.9462 11.9462 11.9462 12.4427 12.4427 12.4427 12.4427 12.8296 12.8296 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 0.0000 0.0000 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 0.1751 ( 7236 PWs) bands (ev): 2.6439 2.6439 2.6441 2.6441 2.9005 2.9005 2.9018 2.9018 5.1818 5.1818 5.1851 5.1851 6.5928 6.5928 6.5994 6.5994 7.1586 7.1586 7.1766 7.1766 7.6123 7.6123 7.6166 7.6166 7.7426 7.7426 7.7525 7.7525 8.2026 8.2026 8.2060 8.2060 8.3329 8.3329 8.3466 8.3466 8.6035 8.6035 8.6448 8.6448 8.7270 8.7270 8.7310 8.7310 8.8224 8.8224 8.8314 8.8314 9.0825 9.0825 9.1522 9.1522 9.1881 9.1881 9.2031 9.2031 9.3613 9.3613 9.3793 9.3793 9.4627 9.4627 9.4647 9.4647 9.8727 9.8727 9.9078 9.9078 10.2842 10.2842 10.3103 10.3103 11.4847 11.4847 11.4852 11.4852 12.0178 12.0178 12.0418 12.0418 12.6210 12.6210 12.6516 12.6516 12.9966 12.9967 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 0.0000 0.0000 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 0.1965 0.0000 ( 7210 PWs) bands (ev): 2.6412 2.6412 2.6412 2.6412 2.8490 2.8490 2.8490 2.8490 5.8637 5.8637 5.8637 5.8637 5.9747 5.9747 5.9747 5.9747 7.4531 7.4531 7.4531 7.4531 7.4997 7.4997 7.4997 7.4997 7.8338 7.8338 7.8338 7.8338 8.1932 8.1932 8.1932 8.1932 8.3787 8.3787 8.3787 8.3787 8.4554 8.4554 8.4554 8.4554 8.5925 8.5925 8.5925 8.5925 8.7549 8.7549 8.7549 8.7549 9.0508 9.0508 9.0508 9.0508 9.1295 9.1295 9.1295 9.1295 9.3360 9.3360 9.3360 9.3360 9.4085 9.4085 9.4085 9.4085 9.8945 9.8945 9.8945 9.8945 10.1768 10.1768 10.1768 10.1768 11.6690 11.6690 11.6690 11.6690 11.7641 11.7641 11.7641 11.7641 13.0714 13.0714 13.0714 13.0714 13.2258 13.2258 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 0.0000 0.0000 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 0.1965 0.1751 ( 7242 PWs) bands (ev): 2.7080 2.7080 2.7082 2.7082 2.8347 2.8347 2.8360 2.8360 5.4741 5.4741 5.4756 5.4756 6.1856 6.1856 6.1901 6.1901 7.2916 7.2916 7.3023 7.3023 7.6134 7.6134 7.6268 7.6268 7.8173 7.8173 7.8322 7.8322 8.0718 8.0718 8.0793 8.0793 8.3463 8.3463 8.3606 8.3606 8.6012 8.6012 8.6041 8.6041 8.7126 8.7126 8.7543 8.7543 8.8363 8.8363 8.8521 8.8521 8.9977 8.9977 9.0145 9.0145 9.0891 9.0891 9.1134 9.1134 9.3755 9.3755 9.3840 9.3840 9.4683 9.4683 9.4740 9.4740 10.0631 10.0631 10.0690 10.0690 10.2657 10.2657 10.2787 10.2787 11.3649 11.3649 11.3691 11.3691 11.8462 11.8462 11.8465 11.8465 12.9763 12.9763 12.9810 12.9810 13.2619 13.2622 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 0.0000 0.0000 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 10.8958 ev ! total energy = -487.83299239 Ry Harris-Foulkes estimate = -487.83299239 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.94863215 Ry hartree contribution = 146.31986011 Ry xc contribution = -218.32867849 Ry ewald contribution = -280.87552568 Ry smearing contrib. (-TS) = -0.00001618 Ry convergence has been achieved in 14 iterations Writing output data file ZrSiNi.save init_run : 2.77s CPU 2.86s WALL ( 1 calls) electrons : 76.92s CPU 77.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.52s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 66.01s CPU 66.74s WALL ( 14 calls) sum_band : 9.12s CPU 9.16s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.05s WALL ( 15 calls) newd : 1.77s CPU 1.78s WALL ( 15 calls) mix_rho : 0.05s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.30s WALL ( 464 calls) cegterg : 61.93s CPU 62.59s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.07s WALL ( 224 calls) addusdens : 0.81s CPU 0.82s WALL ( 14 calls) Called by *egterg: h_psi : 36.83s CPU 37.29s WALL ( 979 calls) s_psi : 6.04s CPU 6.03s WALL ( 979 calls) g_psi : 0.08s CPU 0.10s WALL ( 739 calls) cdiaghg : 13.28s CPU 13.42s WALL ( 963 calls) cegterg:over : 2.79s CPU 2.80s WALL ( 739 calls) cegterg:upda : 2.30s CPU 2.27s WALL ( 739 calls) cegterg:last : 1.12s CPU 1.13s WALL ( 259 calls) cdiaghg:chol : 0.84s CPU 0.81s WALL ( 963 calls) cdiaghg:inve : 0.52s CPU 0.55s WALL ( 963 calls) cdiaghg:para : 1.09s CPU 1.05s WALL ( 1926 calls) Called by h_psi: h_psi:vloc : 26.62s CPU 26.98s WALL ( 979 calls) h_psi:vnl : 10.05s CPU 10.14s WALL ( 979 calls) add_vuspsi : 5.45s CPU 5.47s WALL ( 979 calls) General routines calbec : 6.11s CPU 6.17s WALL ( 1203 calls) fft : 0.11s CPU 0.11s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 29.33s CPU 29.59s WALL ( 280548 calls) interpolate : 0.04s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 10.98s CPU 11.15s WALL ( 281113 calls) PWSCF : 1m23.13s CPU 1m25.92s WALL This run was terminated on: 20:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=