Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:24 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 30 18 5 1530 738 120 Max 31 19 7 1541 765 130 Sum 1093 673 213 55199 26979 4453 bravais-lattice index = 14 lattice parameter (alat) = 7.2943 a.u. unit-cell volume = 788.8954 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 258.0000 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)= 7.294342 celldm(2)= 1.000000 celldm(3)= 2.032642 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.032642 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.491970 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 S 6.00 32.06500 S( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1639901), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1639901), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1639901), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1639901), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1639901), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1639901), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1639901), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1639901), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1639901), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1639901), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 55199 G-vectors FFT dimensions: ( 40, 40, 75) Smooth grid: 26979 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 208, 56) NL pseudopotentials 0.32 Mb ( 104, 204) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1532) G-vector shells 0.01 Mb ( 746) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 208, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 204, 2, 56) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99173, renormalised to 46.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 34.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -251.33068539 Ry Harris-Foulkes estimate = -251.47103655 Ry estimated scf accuracy < 0.21814948 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 3.8 total cpu time spent up to now is 9.5 secs total energy = -251.23205051 Ry Harris-Foulkes estimate = -251.53382643 Ry estimated scf accuracy < 0.83841169 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -251.39879031 Ry Harris-Foulkes estimate = -251.45745685 Ry estimated scf accuracy < 0.19093421 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.9 secs total energy = -251.41740794 Ry Harris-Foulkes estimate = -251.42029997 Ry estimated scf accuracy < 0.01115898 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 4.6 total cpu time spent up to now is 16.6 secs total energy = -251.41975820 Ry Harris-Foulkes estimate = -251.41996319 Ry estimated scf accuracy < 0.00060298 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 5.5 total cpu time spent up to now is 19.4 secs total energy = -251.41986393 Ry Harris-Foulkes estimate = -251.41988319 Ry estimated scf accuracy < 0.00005663 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.9 total cpu time spent up to now is 21.7 secs total energy = -251.41987898 Ry Harris-Foulkes estimate = -251.41988211 Ry estimated scf accuracy < 0.00001054 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.5 secs total energy = -251.41988051 Ry Harris-Foulkes estimate = -251.41988057 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 4.0 total cpu time spent up to now is 26.4 secs total energy = -251.41988062 Ry Harris-Foulkes estimate = -251.41988063 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3413 PWs) bands (ev): -32.1956 -32.1956 -32.1919 -32.1919 -13.2583 -13.2583 -13.1922 -13.1922 -11.9374 -11.9374 -11.8045 -11.8045 -11.7262 -11.7262 -11.7075 -11.7075 -5.1461 -5.1461 -2.0235 -2.0235 -1.8935 -1.8935 -1.1756 -1.1756 4.5014 4.5014 4.5238 4.5238 4.9422 4.9422 6.7069 6.7069 6.7645 6.7645 8.1337 8.1337 8.2124 8.2124 8.6751 8.6751 8.7501 8.7501 9.8243 9.8243 10.3859 10.3859 10.4761 10.4761 11.0302 11.0302 11.8622 11.8622 12.7741 12.7741 13.3490 13.3490 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 0.0004 0.0004 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 0.1640 ( 3402 PWs) bands (ev): -32.1951 -32.1951 -32.1923 -32.1923 -13.2525 -13.2525 -13.1977 -13.1977 -11.9279 -11.9279 -11.8159 -11.8159 -11.7243 -11.7243 -11.7094 -11.7094 -5.1158 -5.1158 -2.3228 -2.3228 -1.6138 -1.6138 -1.1754 -1.1754 4.5027 4.5027 4.5246 4.5246 4.7067 4.7067 6.6906 6.6906 7.4610 7.4610 8.0467 8.0467 8.1190 8.1190 8.8050 8.8050 8.8897 8.8897 9.1017 9.1017 10.3757 10.3757 10.4695 10.4695 11.2354 11.2354 12.3691 12.3691 12.8223 12.8223 13.2743 13.2744 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 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 0.1667-0.0000 ( 3385 PWs) bands (ev): -32.1926 -32.1926 -32.1895 -32.1895 -13.2640 -13.2640 -13.2070 -13.2070 -11.9383 -11.9383 -11.8213 -11.8213 -11.7523 -11.7523 -11.7326 -11.7326 -4.9395 -4.9395 -1.9265 -1.9265 -1.7686 -1.7686 -1.5868 -1.5868 4.6497 4.6497 4.7189 4.7189 5.0616 5.0616 6.4653 6.4653 6.9682 6.9682 7.8423 7.8423 8.0153 8.0153 8.2054 8.2054 8.2686 8.2686 9.7196 9.7196 9.8310 9.8310 9.8623 9.8623 11.7761 11.7761 12.0409 12.0409 12.5659 12.5659 12.7895 12.7895 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 0.4509 0.4509 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1640 ( 3388 PWs) bands (ev): -32.1923 -32.1923 -32.1898 -32.1898 -13.2595 -13.2595 -13.2115 -13.2115 -11.9308 -11.9308 -11.8308 -11.8308 -11.7501 -11.7501 -11.7338 -11.7338 -4.9146 -4.9146 -2.1671 -2.1671 -1.5875 -1.5875 -1.5495 -1.5495 4.5329 4.5329 4.7176 4.7176 5.1007 5.1007 6.4455 6.4455 7.2368 7.2368 7.8094 7.8094 7.8591 7.8591 8.4511 8.4511 8.5108 8.5108 9.2005 9.2005 9.7203 9.7203 9.9044 9.9044 11.9260 11.9260 12.3310 12.3310 12.5177 12.5177 12.6241 12.6241 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 0.4391 0.4391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3367 PWs) bands (ev): -32.1867 -32.1867 -32.1849 -32.1849 -13.2759 -13.2759 -13.2432 -13.2432 -11.9517 -11.9517 -11.8899 -11.8899 -11.7736 -11.7736 -11.7515 -11.7515 -4.3665 -4.3665 -2.5156 -2.5156 -1.6910 -1.6910 -1.5412 -1.5412 4.6092 4.6092 5.3145 5.3145 5.6285 5.6285 5.8170 5.8170 7.2526 7.2526 7.5540 7.5540 7.5906 7.5906 7.7803 7.7803 7.8071 7.8071 8.4873 8.4873 8.6211 8.6211 9.3765 9.3765 12.5242 12.5242 12.8563 12.8563 13.2651 13.2651 13.3037 13.3037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1640 ( 3364 PWs) bands (ev): -32.1864 -32.1864 -32.1851 -32.1851 -13.2739 -13.2739 -13.2456 -13.2456 -11.9492 -11.9492 -11.8945 -11.8945 -11.7702 -11.7702 -11.7524 -11.7524 -4.3531 -4.3531 -2.5165 -2.5165 -1.8096 -1.8096 -1.4484 -1.4484 4.7511 4.7511 5.3084 5.3084 5.6995 5.6995 5.7642 5.7642 6.9833 6.9833 7.1366 7.1366 7.3963 7.3963 7.9965 7.9965 8.1647 8.1647 8.5858 8.5858 8.6925 8.6925 9.6300 9.6300 12.7057 12.7057 12.8084 12.8084 12.8396 12.8396 13.2001 13.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3362 PWs) bands (ev): -32.1832 -32.1832 -32.1832 -32.1832 -13.2733 -13.2733 -13.2733 -13.2733 -11.9473 -11.9473 -11.9473 -11.9473 -11.7629 -11.7629 -11.7629 -11.7629 -3.5198 -3.5198 -3.5198 -3.5198 -1.4955 -1.4955 -1.4955 -1.4955 4.8419 4.8419 4.8419 4.8419 6.2218 6.2218 6.2218 6.2218 7.0080 7.0080 7.0080 7.0080 7.6270 7.6270 7.6270 7.6270 7.8947 7.8947 7.8947 7.8947 8.4696 8.4696 8.4696 8.4696 13.4322 13.4322 13.4322 13.4322 14.0614 14.0614 14.0614 14.0614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1640 ( 3358 PWs) bands (ev): -32.1831 -32.1831 -32.1831 -32.1831 -13.2737 -13.2737 -13.2737 -13.2737 -11.9484 -11.9484 -11.9484 -11.9484 -11.7612 -11.7612 -11.7612 -11.7612 -3.5160 -3.5160 -3.5160 -3.5160 -1.5092 -1.5092 -1.5092 -1.5092 5.0507 5.0507 5.0507 5.0507 6.1971 6.1971 6.1971 6.1971 6.6511 6.6511 6.6511 6.6511 7.2479 7.2479 7.2479 7.2479 7.9584 7.9584 7.9584 7.9584 9.2273 9.2273 9.2273 9.2273 13.2240 13.2240 13.2240 13.2240 13.6283 13.6283 13.6283 13.6284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3373 PWs) bands (ev): -32.1898 -32.1898 -32.1870 -32.1870 -13.2698 -13.2698 -13.2195 -13.2195 -11.9333 -11.9333 -11.8244 -11.8244 -11.7838 -11.7838 -11.7661 -11.7661 -4.7458 -4.7458 -1.8621 -1.8621 -1.8450 -1.8450 -1.6851 -1.6851 3.9920 3.9920 4.8972 4.8972 5.9849 5.9849 6.4733 6.4733 6.8604 6.8604 7.3809 7.3809 7.5528 7.5528 7.9983 7.9983 8.2746 8.2746 8.5453 8.5453 9.6830 9.6830 10.7267 10.7267 12.1842 12.1842 12.3285 12.3285 12.9474 12.9474 13.2220 13.2221 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 0.9239 0.9239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1640 ( 3377 PWs) bands (ev): -32.1895 -32.1895 -32.1874 -32.1874 -13.2664 -13.2664 -13.2230 -13.2230 -11.9277 -11.9277 -11.8331 -11.8331 -11.7817 -11.7817 -11.7657 -11.7657 -4.7252 -4.7252 -2.0465 -2.0465 -1.8518 -1.8518 -1.5159 -1.5159 3.9111 3.9111 4.9598 4.9598 5.9993 5.9993 6.4235 6.4235 7.0986 7.0986 7.2405 7.2405 7.7013 7.7013 8.0063 8.0063 8.4075 8.4075 8.4694 8.4694 9.2927 9.2927 10.6941 10.6941 12.5109 12.5109 12.6502 12.6502 12.8779 12.8779 13.0875 13.0875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3365 PWs) bands (ev): -32.1840 -32.1840 -32.1824 -32.1824 -13.2821 -13.2821 -13.2502 -13.2502 -11.9390 -11.9390 -11.8812 -11.8812 -11.8124 -11.8124 -11.7872 -11.7872 -4.2092 -4.2092 -2.5577 -2.5577 -1.6845 -1.6845 -1.5477 -1.5477 4.0210 4.0210 4.9083 4.9083 5.6959 5.6959 6.1675 6.1675 7.0867 7.0867 7.1337 7.1337 7.5012 7.5012 7.7861 7.7861 7.8814 7.8814 8.2390 8.2390 9.1997 9.1997 10.2168 10.2168 12.9136 12.9136 13.2958 13.2958 13.4686 13.4686 13.5426 13.5426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1640 ( 3366 PWs) bands (ev): -32.1839 -32.1839 -32.1826 -32.1826 -13.2807 -13.2807 -13.2519 -13.2519 -11.9378 -11.9378 -11.8848 -11.8848 -11.8090 -11.8090 -11.7876 -11.7876 -4.1979 -4.1979 -2.5575 -2.5575 -1.7771 -1.7771 -1.4743 -1.4743 3.9245 3.9245 5.0884 5.0884 5.8213 5.8213 6.0594 6.0594 6.9975 6.9975 7.1635 7.1635 7.3433 7.3433 7.5889 7.5889 8.0200 8.0200 8.5711 8.5711 9.1042 9.1042 10.2306 10.2306 12.9865 12.9865 13.2602 13.2602 13.4268 13.4268 13.5968 13.5968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3370 PWs) bands (ev): -32.1807 -32.1807 -32.1807 -32.1807 -13.2855 -13.2855 -13.2716 -13.2716 -11.9362 -11.9362 -11.9359 -11.9359 -11.8088 -11.8088 -11.7880 -11.7880 -3.4389 -3.4389 -3.4204 -3.4204 -1.5402 -1.5402 -1.5394 -1.5394 4.7360 4.7360 4.7464 4.7464 5.2019 5.2019 5.2124 5.2124 7.1384 7.1384 7.1458 7.1458 7.7670 7.7670 7.7730 7.7730 8.5266 8.5266 8.5389 8.5389 8.9101 8.9101 8.9213 8.9213 13.4330 13.4330 13.4512 13.4512 14.1470 14.1470 14.1738 14.1738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1640 ( 3376 PWs) bands (ev): -32.1807 -32.1807 -32.1807 -32.1807 -13.2857 -13.2857 -13.2718 -13.2718 -11.9380 -11.9380 -11.9366 -11.9366 -11.8066 -11.8066 -11.7868 -11.7868 -3.4354 -3.4354 -3.4166 -3.4166 -1.5482 -1.5482 -1.5481 -1.5481 4.6690 4.6690 4.6756 4.6756 5.3634 5.3634 5.3674 5.3674 6.9755 6.9755 6.9920 6.9920 7.6764 7.6764 7.6825 7.6825 8.4705 8.4705 8.4946 8.4946 9.2551 9.2551 9.2744 9.2744 13.1802 13.1802 13.2143 13.2143 13.8670 13.8670 13.8899 13.8899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3374 PWs) bands (ev): -32.1786 -32.1786 -32.1777 -32.1777 -13.2943 -13.2943 -13.2700 -13.2700 -11.9240 -11.9240 -11.8830 -11.8830 -11.8600 -11.8600 -11.8466 -11.8466 -3.7860 -3.7860 -2.7710 -2.7710 -1.6704 -1.6704 -1.5879 -1.5879 3.3500 3.3500 4.5676 4.5676 5.4023 5.4023 6.2156 6.2156 6.3562 6.3562 6.7662 6.7662 7.8003 7.8003 8.0472 8.0472 8.1030 8.1030 8.6755 8.6755 9.2653 9.2653 11.2458 11.2458 13.7817 13.7817 13.8059 13.8059 13.9418 13.9418 14.1839 14.1843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1640 ( 3354 PWs) bands (ev): -32.1785 -32.1785 -32.1778 -32.1778 -13.2939 -13.2939 -13.2706 -13.2706 -11.9260 -11.9260 -11.8821 -11.8821 -11.8579 -11.8579 -11.8474 -11.8474 -3.7793 -3.7793 -2.7707 -2.7707 -1.7112 -1.7112 -1.5485 -1.5485 3.2451 3.2451 4.5190 4.5190 5.5061 5.5061 6.1581 6.1581 6.6371 6.6371 6.9600 6.9600 7.4023 7.4023 7.8458 7.8458 8.3554 8.3554 8.7420 8.7420 9.2831 9.2831 11.2151 11.2151 13.2353 13.2353 13.5657 13.5657 14.2139 14.2139 14.2747 14.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3360 PWs) bands (ev): -32.1756 -32.1756 -32.1756 -32.1756 -13.2988 -13.2988 -13.2846 -13.2846 -11.9255 -11.9255 -11.9196 -11.9196 -11.8624 -11.8624 -11.8471 -11.8471 -3.2430 -3.2430 -3.2235 -3.2235 -1.6425 -1.6425 -1.6418 -1.6418 3.5895 3.5895 3.6050 3.6050 5.7976 5.7976 5.7997 5.7997 6.6285 6.6285 6.6338 6.6338 7.8288 7.8288 7.8298 7.8298 8.2647 8.2647 8.2884 8.2884 10.6928 10.6928 10.6945 10.6945 13.7623 13.7623 13.7678 13.7678 14.5765 14.5765 14.5812 14.5812 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 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 = 0.3333-0.5000 0.1640 ( 3370 PWs) bands (ev): -32.1756 -32.1756 -32.1756 -32.1756 -13.2989 -13.2989 -13.2846 -13.2846 -11.9270 -11.9270 -11.9191 -11.9191 -11.8609 -11.8609 -11.8475 -11.8475 -3.2409 -3.2409 -3.2212 -3.2212 -1.6384 -1.6384 -1.6382 -1.6382 3.5052 3.5052 3.5168 3.5168 5.8698 5.8698 5.8750 5.8750 6.7369 6.7369 6.7428 6.7428 7.6523 7.6523 7.6571 7.6571 8.4358 8.4358 8.4496 8.4496 10.6850 10.6850 10.6883 10.6883 13.5574 13.5574 13.5781 13.5781 14.2911 14.2911 14.2941 14.2941 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 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 =-0.5000-0.5000 0.0000 ( 3340 PWs) bands (ev): -32.1731 -32.1731 -32.1731 -32.1731 -13.2997 -13.2997 -13.2997 -13.2997 -11.9302 -11.9302 -11.9302 -11.9302 -11.8657 -11.8657 -11.8657 -11.8657 -3.1236 -3.1236 -3.1236 -3.1236 -1.7030 -1.7030 -1.7030 -1.7030 3.1670 3.1670 3.1670 3.1670 6.1258 6.1258 6.1258 6.1258 6.5630 6.5630 6.5630 6.5630 7.8486 7.8486 7.8486 7.8486 7.9290 7.9290 7.9290 7.9290 11.4900 11.4900 11.4900 11.4900 14.5301 14.5301 14.5301 14.5301 14.6022 14.6022 14.6022 14.6022 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 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 =-0.5000-0.5000 0.1640 ( 3380 PWs) bands (ev): -32.1732 -32.1732 -32.1732 -32.1732 -13.2997 -13.2997 -13.2997 -13.2997 -11.9292 -11.9292 -11.9292 -11.9292 -11.8669 -11.8669 -11.8669 -11.8669 -3.1231 -3.1231 -3.1231 -3.1231 -1.6921 -1.6921 -1.6921 -1.6921 3.0857 3.0857 3.0857 3.0857 6.0897 6.0897 6.0897 6.0897 6.6757 6.6757 6.6757 6.6757 7.7272 7.7272 7.7272 7.7272 8.2040 8.2040 8.2040 8.2040 11.4903 11.4903 11.4903 11.4903 13.7567 13.7567 13.7567 13.7567 14.7436 14.7436 14.7436 14.7437 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 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 9.7170 ev ! total energy = -251.41988062 Ry Harris-Foulkes estimate = -251.41988062 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.97878546 Ry hartree contribution = 36.06997137 Ry xc contribution = -56.61268542 Ry ewald contribution = -200.89820652 Ry smearing contrib. (-TS) = -0.00017459 Ry convergence has been achieved in 10 iterations Writing output data file YS2.save init_run : 0.98s CPU 1.07s WALL ( 1 calls) electrons : 24.65s CPU 25.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.76s CPU 20.14s WALL ( 11 calls) sum_band : 3.92s CPU 4.00s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.95s CPU 0.98s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 460 calls) cegterg : 18.59s CPU 18.84s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.41s WALL ( 220 calls) addusdens : 0.46s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 10.96s CPU 11.12s WALL ( 941 calls) s_psi : 1.22s CPU 1.21s WALL ( 941 calls) g_psi : 0.03s CPU 0.02s WALL ( 701 calls) cdiaghg : 5.46s CPU 5.51s WALL ( 901 calls) cegterg:over : 0.51s CPU 0.56s WALL ( 701 calls) cegterg:upda : 0.47s CPU 0.47s WALL ( 701 calls) cegterg:last : 0.16s CPU 0.17s WALL ( 220 calls) cdiaghg:chol : 0.33s CPU 0.32s WALL ( 901 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 901 calls) cdiaghg:para : 0.35s CPU 0.32s WALL ( 1802 calls) Called by h_psi: h_psi:vloc : 8.31s CPU 8.47s WALL ( 941 calls) h_psi:vnl : 2.61s CPU 2.62s WALL ( 941 calls) add_vuspsi : 1.48s CPU 1.46s WALL ( 941 calls) General routines calbec : 1.45s CPU 1.53s WALL ( 1161 calls) fft : 0.10s CPU 0.08s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 9.29s CPU 9.36s WALL ( 157288 calls) interpolate : 0.04s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 4.34s CPU 4.28s WALL ( 157711 calls) PWSCF : 28.22s CPU 31.43s WALL This run was terminated on: 21:10:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=