Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:15:59 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 57 15 3643 2669 371 Max 71 58 16 3648 2697 374 Sum 5065 4135 1117 262409 193253 26781 bravais-lattice index = 14 lattice parameter (alat) = 15.6416 a.u. unit-cell volume = 3505.6527 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 15.641630 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.254056 celldm(5)= 0.254056 celldm(6)= 0.254056 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.254056 0.967189 0.000000 ) a(3) = ( 0.254056 0.195941 0.947134 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.262675 -0.213896 ) b(2) = ( 0.000000 1.033924 -0.213896 ) b(3) = ( 0.000000 0.000000 1.055817 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Cl 7.00 35.45300 Cl( 1.00) Os 16.00 190.23000 Os( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3519390), wk = 0.0740741 k( 3) = ( 0.0000000 0.3446412 -0.0712985), wk = 0.0740741 k( 4) = ( 0.0000000 0.3446412 0.2806405), wk = 0.0740741 k( 5) = ( 0.0000000 0.3446412 -0.4232375), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0875583 -0.0712985), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0875583 0.2806405), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0875583 -0.4232375), wk = 0.0740741 k( 9) = ( 0.3333333 0.2570829 -0.1425970), wk = 0.0740741 k( 10) = ( 0.3333333 0.2570829 0.2093420), wk = 0.0740741 k( 11) = ( 0.3333333 0.2570829 -0.4945360), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4321995 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4321995 0.3519390), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4321995 -0.3519390), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 262409 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 193253 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 688, 134) NL pseudopotentials 2.68 Mb ( 344, 510) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3644) G-vector shells 0.02 Mb ( 3143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.63 Mb ( 688, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.09 Mb ( 510, 2, 134) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 111.99960, renormalised to 112.00000 negative rho (up, down): 7.066E-06 0.000E+00 Starting wfc are 132 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 10.4 secs per-process dynamical memory: 81.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.1 negative rho (up, down): 9.716E-06 0.000E+00 total cpu time spent up to now is 43.3 secs total energy = -656.86555969 Ry Harris-Foulkes estimate = -657.47935016 Ry estimated scf accuracy < 0.82922134 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 3.8 negative rho (up, down): 8.443E-06 0.000E+00 total cpu time spent up to now is 63.0 secs total energy = -656.80803892 Ry Harris-Foulkes estimate = -657.58151291 Ry estimated scf accuracy < 1.76560933 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 2.8 negative rho (up, down): 7.227E-06 0.000E+00 total cpu time spent up to now is 80.7 secs total energy = -657.19668821 Ry Harris-Foulkes estimate = -657.24846646 Ry estimated scf accuracy < 0.12756332 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.9 negative rho (up, down): 7.181E-06 0.000E+00 total cpu time spent up to now is 97.9 secs total energy = -657.21284392 Ry Harris-Foulkes estimate = -657.24013513 Ry estimated scf accuracy < 0.07801236 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-05, avg # of iterations = 2.8 negative rho (up, down): 7.341E-06 0.000E+00 total cpu time spent up to now is 112.4 secs total energy = -657.22493102 Ry Harris-Foulkes estimate = -657.22569954 Ry estimated scf accuracy < 0.00179753 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 9.1 negative rho (up, down): 7.230E-06 0.000E+00 total cpu time spent up to now is 137.2 secs total energy = -657.22560256 Ry Harris-Foulkes estimate = -657.22571519 Ry estimated scf accuracy < 0.00030554 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 2.0 negative rho (up, down): 7.174E-06 0.000E+00 total cpu time spent up to now is 153.4 secs total energy = -657.22563632 Ry Harris-Foulkes estimate = -657.22564994 Ry estimated scf accuracy < 0.00003574 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 2.0 negative rho (up, down): 7.163E-06 0.000E+00 total cpu time spent up to now is 169.3 secs total energy = -657.22564243 Ry Harris-Foulkes estimate = -657.22564378 Ry estimated scf accuracy < 0.00000277 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 negative rho (up, down): 7.160E-06 0.000E+00 total cpu time spent up to now is 185.4 secs total energy = -657.22564308 Ry Harris-Foulkes estimate = -657.22564314 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 negative rho (up, down): 7.160E-06 0.000E+00 total cpu time spent up to now is 200.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24207 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8973 -18.8973 -18.8850 -18.8850 -15.7922 -15.7922 -15.7881 -15.7881 -15.7708 -15.7708 -15.7667 -15.7667 -13.9658 -13.9658 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3519 ( 24157 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8941 -18.8941 -18.8875 -18.8875 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446-0.0713 ( 24157 PWs) bands (ev): -84.8774 -84.8774 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3.3107 4.2535 4.2535 4.3463 4.3463 6.0017 6.0017 7.0164 7.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446 0.2806 ( 24134 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0963 -41.0963 -41.0946 -41.0946 -18.8937 -18.8937 -18.8873 -18.8873 -15.7967 -15.7967 -15.7894 -15.7894 -15.7738 -15.7738 -15.7669 -15.7669 -13.9765 -13.9765 -13.2807 -13.2807 -13.2642 -13.2642 -13.2594 -13.2594 -13.1953 -13.1953 -13.1677 -13.1677 -11.4224 -11.4224 -11.3867 -11.3867 -6.8261 -6.8261 -6.8108 -6.8108 -6.7872 -6.7872 -6.7735 -6.7735 -5.8344 -5.8344 -5.7500 -5.7500 -4.0351 -4.0351 -3.7072 -3.7072 -3.6697 -3.6697 -3.4158 -3.4158 -3.4082 -3.4082 -3.3068 -3.3068 -3.2865 -3.2865 -3.0729 -3.0729 -3.0178 -3.0178 -2.8985 -2.8985 -2.6785 -2.6785 -2.5045 -2.5045 -2.4698 -2.4698 -2.3827 -2.3827 -2.2877 -2.2877 -2.1514 -2.1514 -2.0595 -2.0595 -2.0267 -2.0267 -1.9259 -1.9259 -1.7101 -1.7101 -1.5636 -1.5636 -1.0160 -1.0160 -0.9299 -0.9299 -0.8193 -0.8193 -0.7626 -0.7626 -0.6684 -0.6684 -0.5152 -0.5152 -0.4292 -0.4292 -0.3642 -0.3642 -0.2184 -0.2184 1.1024 1.1024 1.2121 1.2121 1.6664 1.6664 2.6424 2.6424 2.6918 2.6918 2.9625 2.9625 2.9766 2.9766 3.1336 3.1336 3.2457 3.2457 4.1951 4.1951 4.3343 4.3343 6.2351 6.2351 7.2821 7.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3446-0.4232 ( 24136 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8906 -18.8906 -18.8903 -18.8903 -15.7943 -15.7943 -15.7894 -15.7894 -15.7767 -15.7767 -15.7679 -15.7679 -13.9703 -13.9703 -13.2812 -13.2812 -13.2643 -13.2643 -13.2594 -13.2594 -13.1957 -13.1957 -13.1706 -13.1706 -11.4119 -11.4119 -11.4001 -11.4001 -6.8183 -6.8183 -6.8145 -6.8145 -6.7859 -6.7859 -6.7764 -6.7764 -5.8319 -5.8319 -5.7587 -5.7587 -4.0341 -4.0341 -3.6966 -3.6966 -3.6598 -3.6598 -3.4074 -3.4074 -3.3982 -3.3982 -3.3114 -3.3114 -3.2954 -3.2954 -3.0870 -3.0870 -2.9830 -2.9830 -2.8712 -2.8712 -2.6623 -2.6623 -2.5244 -2.5244 -2.4517 -2.4517 -2.3807 -2.3807 -2.2971 -2.2971 -2.2165 -2.2165 -2.0768 -2.0768 -1.9554 -1.9554 -1.9465 -1.9465 -1.6939 -1.6939 -1.6425 -1.6425 -1.0227 -1.0227 -0.8879 -0.8879 -0.8142 -0.8142 -0.7923 -0.7923 -0.7009 -0.7009 -0.5248 -0.5248 -0.4194 -0.4194 -0.3535 -0.3535 -0.2317 -0.2317 1.0995 1.0995 1.1830 1.1830 1.6446 1.6446 2.7012 2.7012 2.7518 2.7518 2.9665 2.9665 2.9687 2.9687 3.1493 3.1493 3.2470 3.2470 4.2007 4.2007 4.3229 4.3229 6.5004 6.5004 7.0757 7.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0876-0.0713 ( 24157 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8941 -18.8941 -18.8875 -18.8875 -15.7908 -15.7908 -15.7865 -15.7865 -15.7776 -15.7776 -15.7688 -15.7688 -13.9649 -13.9649 -13.2837 -13.2837 -13.2642 -13.2642 -13.2597 -13.2597 -13.1984 -13.1984 -13.1738 -13.1738 -11.4392 -11.4392 -11.3911 -11.3911 -6.8072 -6.8072 -6.7852 -6.7852 -6.7764 -6.7764 -6.7701 -6.7701 -5.8344 -5.8344 -5.7255 -5.7255 -4.0398 -4.0398 -3.6921 -3.6921 -3.6517 -3.6517 -3.4110 -3.4110 -3.3730 -3.3730 -3.3310 -3.3310 -3.3244 -3.3244 -3.1788 -3.1788 -3.0743 -3.0743 -2.8555 -2.8555 -2.6094 -2.6094 -2.4993 -2.4993 -2.4082 -2.4082 -2.2983 -2.2983 -2.2484 -2.2484 -2.1234 -2.1234 -2.0406 -2.0406 -1.9834 -1.9834 -1.9109 -1.9109 -1.8036 -1.8036 -1.7048 -1.7048 -1.1576 -1.1576 -0.9738 -0.9738 -0.8204 -0.8204 -0.7645 -0.7645 -0.6755 -0.6755 -0.5789 -0.5789 -0.4839 -0.4839 -0.3967 -0.3967 -0.2246 -0.2246 1.1075 1.1075 1.1736 1.1736 1.6431 1.6431 2.7583 2.7583 2.7696 2.7696 3.0501 3.0501 3.0708 3.0708 3.2219 3.2219 3.3107 3.3107 4.2535 4.2535 4.3462 4.3462 6.0017 6.0017 7.0164 7.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0876 0.2806 ( 24134 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0963 -41.0963 -41.0946 -41.0946 -18.8937 -18.8937 -18.8873 -18.8873 -15.7967 -15.7967 -15.7894 -15.7894 -15.7738 -15.7738 -15.7669 -15.7669 -13.9765 -13.9765 -13.2807 -13.2807 -13.2641 -13.2641 -13.2594 -13.2594 -13.1953 -13.1953 -13.1677 -13.1677 -11.4224 -11.4224 -11.3867 -11.3867 -6.8261 -6.8261 -6.8108 -6.8108 -6.7872 -6.7872 -6.7736 -6.7736 -5.8344 -5.8344 -5.7500 -5.7500 -4.0351 -4.0351 -3.7072 -3.7072 -3.6697 -3.6697 -3.4158 -3.4158 -3.4082 -3.4082 -3.3068 -3.3068 -3.2865 -3.2865 -3.0729 -3.0729 -3.0178 -3.0178 -2.8985 -2.8985 -2.6785 -2.6785 -2.5045 -2.5045 -2.4698 -2.4698 -2.3827 -2.3827 -2.2877 -2.2877 -2.1514 -2.1514 -2.0595 -2.0595 -2.0268 -2.0268 -1.9259 -1.9259 -1.7101 -1.7101 -1.5636 -1.5636 -1.0160 -1.0160 -0.9299 -0.9299 -0.8194 -0.8194 -0.7626 -0.7626 -0.6684 -0.6684 -0.5153 -0.5153 -0.4292 -0.4292 -0.3642 -0.3642 -0.2184 -0.2184 1.1024 1.1024 1.2121 1.2121 1.6664 1.6664 2.6424 2.6424 2.6918 2.6918 2.9625 2.9625 2.9766 2.9766 3.1336 3.1336 3.2457 3.2457 4.1951 4.1951 4.3343 4.3343 6.2351 6.2351 7.2821 7.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0876-0.4232 ( 24136 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8906 -18.8906 -18.8903 -18.8903 -15.7943 -15.7943 -15.7894 -15.7894 -15.7767 -15.7767 -15.7679 -15.7679 -13.9703 -13.9703 -13.2812 -13.2812 -13.2642 -13.2642 -13.2595 -13.2595 -13.1957 -13.1957 -13.1706 -13.1706 -11.4119 -11.4119 -11.4001 -11.4001 -6.8183 -6.8183 -6.8145 -6.8145 -6.7860 -6.7860 -6.7764 -6.7764 -5.8319 -5.8319 -5.7587 -5.7587 -4.0341 -4.0341 -3.6966 -3.6966 -3.6598 -3.6598 -3.4074 -3.4074 -3.3982 -3.3982 -3.3114 -3.3114 -3.2954 -3.2954 -3.0870 -3.0870 -2.9830 -2.9830 -2.8712 -2.8712 -2.6623 -2.6623 -2.5244 -2.5244 -2.4517 -2.4517 -2.3807 -2.3807 -2.2971 -2.2971 -2.2165 -2.2165 -2.0768 -2.0768 -1.9554 -1.9554 -1.9465 -1.9465 -1.6938 -1.6938 -1.6425 -1.6425 -1.0227 -1.0227 -0.8879 -0.8879 -0.8142 -0.8142 -0.7923 -0.7923 -0.7009 -0.7009 -0.5248 -0.5248 -0.4193 -0.4193 -0.3535 -0.3535 -0.2317 -0.2317 1.0995 1.0995 1.1830 1.1830 1.6446 1.6446 2.7013 2.7013 2.7518 2.7518 2.9665 2.9665 2.9687 2.9687 3.1493 3.1493 3.2470 3.2470 4.2008 4.2008 4.3228 4.3228 6.5004 6.5004 7.0757 7.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2571-0.1426 ( 24134 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0963 -41.0963 -41.0946 -41.0946 -18.8937 -18.8937 -18.8873 -18.8873 -15.7967 -15.7967 -15.7894 -15.7894 -15.7738 -15.7738 -15.7669 -15.7669 -13.9765 -13.9765 -13.2807 -13.2807 -13.2641 -13.2641 -13.2594 -13.2594 -13.1953 -13.1953 -13.1677 -13.1677 -11.4224 -11.4224 -11.3867 -11.3867 -6.8261 -6.8261 -6.8108 -6.8108 -6.7872 -6.7872 -6.7735 -6.7735 -5.8344 -5.8344 -5.7500 -5.7500 -4.0351 -4.0351 -3.7072 -3.7072 -3.6697 -3.6697 -3.4158 -3.4158 -3.4082 -3.4082 -3.3068 -3.3068 -3.2865 -3.2865 -3.0729 -3.0729 -3.0178 -3.0178 -2.8985 -2.8985 -2.6785 -2.6785 -2.5045 -2.5045 -2.4698 -2.4698 -2.3827 -2.3827 -2.2877 -2.2877 -2.1514 -2.1514 -2.0595 -2.0595 -2.0267 -2.0267 -1.9259 -1.9259 -1.7101 -1.7101 -1.5636 -1.5636 -1.0160 -1.0160 -0.9299 -0.9299 -0.8194 -0.8194 -0.7626 -0.7626 -0.6684 -0.6684 -0.5152 -0.5152 -0.4292 -0.4292 -0.3642 -0.3642 -0.2184 -0.2184 1.1024 1.1024 1.2121 1.2121 1.6664 1.6664 2.6424 2.6424 2.6918 2.6918 2.9625 2.9625 2.9766 2.9766 3.1336 3.1336 3.2457 3.2457 4.1951 4.1951 4.3343 4.3343 6.2351 6.2351 7.2822 7.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2571 0.2093 ( 24188 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8948 -18.8948 -18.8856 -18.8856 -15.7979 -15.7979 -15.7937 -15.7937 -15.7698 -15.7698 -15.7657 -15.7657 -14.0003 -14.0003 -13.2756 -13.2756 -13.2618 -13.2618 -13.2613 -13.2613 -13.1877 -13.1877 -13.1602 -13.1602 -11.4218 -11.4218 -11.3609 -11.3609 -6.8200 -6.8200 -6.8188 -6.8188 -6.8125 -6.8125 -6.8108 -6.8108 -5.8344 -5.8344 -5.7605 -5.7605 -4.0305 -4.0305 -3.7457 -3.7457 -3.7207 -3.7207 -3.4382 -3.4382 -3.3812 -3.3812 -3.2897 -3.2897 -3.2872 -3.2872 -3.0936 -3.0936 -2.9227 -2.9227 -2.9023 -2.9023 -2.7563 -2.7563 -2.5112 -2.5112 -2.5046 -2.5046 -2.3942 -2.3942 -2.3240 -2.3240 -2.1596 -2.1596 -2.1265 -2.1265 -2.0376 -2.0376 -1.9807 -1.9807 -1.5594 -1.5594 -1.4087 -1.4087 -0.9170 -0.9170 -0.9128 -0.9128 -0.7387 -0.7387 -0.7125 -0.7125 -0.6451 -0.6451 -0.4755 -0.4755 -0.3838 -0.3838 -0.3374 -0.3374 -0.1907 -0.1907 1.2044 1.2044 1.2112 1.2112 1.6985 1.6985 2.5217 2.5217 2.5726 2.5726 2.9179 2.9179 2.9293 2.9293 2.9669 2.9669 2.9752 2.9752 4.2511 4.2511 4.2536 4.2536 6.2233 6.2233 7.0439 7.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2571-0.4945 ( 24150 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8925 -18.8925 -18.8879 -18.8879 -15.7970 -15.7970 -15.7939 -15.7939 -15.7718 -15.7718 -15.7671 -15.7671 -13.9883 -13.9883 -13.2766 -13.2766 -13.2617 -13.2617 -13.2615 -13.2615 -13.1905 -13.1905 -13.1639 -13.1639 -11.4105 -11.4105 -11.3778 -11.3778 -6.8223 -6.8223 -6.8163 -6.8163 -6.8140 -6.8140 -6.8032 -6.8032 -5.8260 -5.8260 -5.7831 -5.7831 -4.0291 -4.0291 -3.7199 -3.7199 -3.7013 -3.7013 -3.4268 -3.4268 -3.3883 -3.3883 -3.2983 -3.2983 -3.2813 -3.2813 -3.0509 -3.0509 -2.9261 -2.9261 -2.8418 -2.8418 -2.7024 -2.7024 -2.5536 -2.5536 -2.5326 -2.5326 -2.4001 -2.4001 -2.3070 -2.3070 -2.2570 -2.2570 -2.1348 -2.1348 -1.9891 -1.9891 -1.9656 -1.9656 -1.5768 -1.5768 -1.5252 -1.5252 -0.9040 -0.9040 -0.8370 -0.8370 -0.8078 -0.8078 -0.7489 -0.7489 -0.6534 -0.6534 -0.4965 -0.4965 -0.3701 -0.3701 -0.3192 -0.3192 -0.2169 -0.2169 1.1556 1.1556 1.1904 1.1904 1.6653 1.6653 2.5985 2.5985 2.6561 2.6561 2.9342 2.9342 2.9555 2.9555 2.9975 2.9975 3.0017 3.0017 4.2218 4.2218 4.2545 4.2545 6.6998 6.6998 7.0511 7.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4322 0.0000 ( 24136 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8906 -18.8906 -18.8903 -18.8903 -15.7943 -15.7943 -15.7894 -15.7894 -15.7767 -15.7767 -15.7679 -15.7679 -13.9703 -13.9703 -13.2812 -13.2812 -13.2643 -13.2643 -13.2594 -13.2594 -13.1957 -13.1957 -13.1706 -13.1706 -11.4119 -11.4119 -11.4001 -11.4001 -6.8183 -6.8183 -6.8145 -6.8145 -6.7859 -6.7859 -6.7764 -6.7764 -5.8319 -5.8319 -5.7587 -5.7587 -4.0341 -4.0341 -3.6966 -3.6966 -3.6598 -3.6598 -3.4074 -3.4074 -3.3982 -3.3982 -3.3114 -3.3114 -3.2954 -3.2954 -3.0870 -3.0870 -2.9830 -2.9830 -2.8712 -2.8712 -2.6623 -2.6623 -2.5244 -2.5244 -2.4517 -2.4517 -2.3807 -2.3807 -2.2971 -2.2971 -2.2165 -2.2165 -2.0768 -2.0768 -1.9554 -1.9554 -1.9465 -1.9465 -1.6939 -1.6939 -1.6425 -1.6425 -1.0227 -1.0227 -0.8879 -0.8879 -0.8142 -0.8142 -0.7923 -0.7923 -0.7009 -0.7009 -0.5248 -0.5248 -0.4193 -0.4193 -0.3535 -0.3535 -0.2317 -0.2317 1.0995 1.0995 1.1830 1.1830 1.6446 1.6446 2.7012 2.7012 2.7518 2.7518 2.9665 2.9665 2.9687 2.9687 3.1493 3.1493 3.2470 3.2470 4.2008 4.2008 4.3229 4.3229 6.5004 6.5004 7.0757 7.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4322 0.3519 ( 24150 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8925 -18.8925 -18.8879 -18.8879 -15.7970 -15.7970 -15.7939 -15.7939 -15.7719 -15.7719 -15.7671 -15.7671 -13.9883 -13.9883 -13.2766 -13.2766 -13.2617 -13.2617 -13.2615 -13.2615 -13.1905 -13.1905 -13.1639 -13.1639 -11.4105 -11.4105 -11.3778 -11.3778 -6.8223 -6.8223 -6.8164 -6.8164 -6.8140 -6.8140 -6.8033 -6.8033 -5.8260 -5.8260 -5.7831 -5.7831 -4.0291 -4.0291 -3.7199 -3.7199 -3.7013 -3.7013 -3.4268 -3.4268 -3.3883 -3.3883 -3.2983 -3.2983 -3.2813 -3.2813 -3.0509 -3.0509 -2.9261 -2.9261 -2.8418 -2.8418 -2.7024 -2.7024 -2.5536 -2.5536 -2.5326 -2.5326 -2.4001 -2.4001 -2.3070 -2.3070 -2.2570 -2.2570 -2.1348 -2.1348 -1.9891 -1.9891 -1.9656 -1.9656 -1.5768 -1.5768 -1.5252 -1.5252 -0.9040 -0.9040 -0.8370 -0.8370 -0.8078 -0.8078 -0.7489 -0.7489 -0.6534 -0.6534 -0.4965 -0.4965 -0.3701 -0.3701 -0.3192 -0.3192 -0.2169 -0.2169 1.1556 1.1556 1.1904 1.1904 1.6653 1.6653 2.5985 2.5985 2.6561 2.6561 2.9342 2.9342 2.9555 2.9555 2.9975 2.9975 3.0017 3.0017 4.2219 4.2219 4.2545 4.2545 6.6998 6.6998 7.0511 7.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4322-0.3519 ( 24150 PWs) bands (ev): -84.8774 -84.8774 -53.2683 -53.2683 -41.0964 -41.0964 -41.0946 -41.0946 -18.8925 -18.8925 -18.8879 -18.8879 -15.7970 -15.7970 -15.7939 -15.7939 -15.7718 -15.7718 -15.7671 -15.7671 -13.9883 -13.9883 -13.2766 -13.2766 -13.2617 -13.2617 -13.2615 -13.2615 -13.1905 -13.1905 -13.1639 -13.1639 -11.4105 -11.4105 -11.3778 -11.3778 -6.8223 -6.8223 -6.8163 -6.8163 -6.8140 -6.8140 -6.8032 -6.8032 -5.8260 -5.8260 -5.7831 -5.7831 -4.0291 -4.0291 -3.7199 -3.7199 -3.7013 -3.7013 -3.4268 -3.4268 -3.3883 -3.3883 -3.2983 -3.2983 -3.2813 -3.2813 -3.0509 -3.0509 -2.9261 -2.9261 -2.8418 -2.8418 -2.7024 -2.7024 -2.5536 -2.5536 -2.5326 -2.5326 -2.4001 -2.4001 -2.3070 -2.3070 -2.2570 -2.2570 -2.1348 -2.1348 -1.9891 -1.9891 -1.9656 -1.9656 -1.5768 -1.5768 -1.5252 -1.5252 -0.9039 -0.9039 -0.8370 -0.8370 -0.8078 -0.8078 -0.7489 -0.7489 -0.6534 -0.6534 -0.4965 -0.4965 -0.3701 -0.3701 -0.3192 -0.3192 -0.2169 -0.2169 1.1556 1.1556 1.1904 1.1904 1.6653 1.6653 2.5985 2.5985 2.6561 2.6561 2.9342 2.9342 2.9555 2.9555 2.9975 2.9975 3.0017 3.0017 4.2218 4.2218 4.2545 4.2545 6.6998 6.6998 7.0511 7.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.4261 ev ! total energy = -657.22564312 Ry Harris-Foulkes estimate = -657.22564312 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -530.99547894 Ry hartree contribution = 294.26521646 Ry xc contribution = -177.92198576 Ry ewald contribution = -242.57339487 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file OsxSCl6x2.save init_run : 5.46s CPU 5.64s WALL ( 1 calls) electrons : 185.43s CPU 190.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.67s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 157.32s CPU 160.36s WALL ( 11 calls) sum_band : 25.01s CPU 26.02s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.13s WALL ( 11 calls) newd : 3.00s CPU 3.90s WALL ( 11 calls) mix_rho : 0.12s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.55s WALL ( 322 calls) cegterg : 148.99s CPU 151.78s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.75s WALL ( 154 calls) addusdens : 1.60s CPU 2.40s WALL ( 11 calls) Called by *egterg: h_psi : 106.64s CPU 107.75s WALL ( 722 calls) s_psi : 9.58s CPU 9.57s WALL ( 722 calls) g_psi : 0.15s CPU 0.14s WALL ( 554 calls) cdiaghg : 21.28s CPU 21.32s WALL ( 694 calls) cegterg:over : 6.06s CPU 6.05s WALL ( 554 calls) cegterg:upda : 4.63s CPU 4.67s WALL ( 554 calls) cegterg:last : 1.76s CPU 1.74s WALL ( 154 calls) cdiaghg:chol : 1.03s CPU 1.00s WALL ( 694 calls) cdiaghg:inve : 0.69s CPU 0.79s WALL ( 694 calls) cdiaghg:para : 1.57s CPU 1.56s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 87.42s CPU 88.33s WALL ( 722 calls) h_psi:vnl : 18.98s CPU 19.17s WALL ( 722 calls) add_vuspsi : 9.83s CPU 10.10s WALL ( 722 calls) General routines calbec : 12.40s CPU 12.29s WALL ( 876 calls) fft : 0.47s CPU 0.49s WALL ( 335 calls) ffts : 0.08s CPU 0.07s WALL ( 88 calls) fftw : 99.51s CPU 100.66s WALL ( 256004 calls) interpolate : 0.16s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 46.81s CPU 47.67s WALL ( 256427 calls) PWSCF : 3m20.59s CPU 3m31.75s WALL This run was terminated on: 6:19:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=