Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:42 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 39 11 2007 1400 204 Max 51 40 12 2011 1416 208 Sum 3643 2869 805 144623 101549 14841 bravais-lattice index = 14 lattice parameter (alat) = 13.7633 a.u. unit-cell volume = 1843.5214 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 278.0000 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)= 13.763252 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) Os 16.00 190.23000 Os( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 144623 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 364, 92) NL pseudopotentials 0.52 Mb ( 182, 186) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2011) G-vector shells 0.01 Mb ( 697) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 364, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.52 Mb ( 186, 2, 92) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.96194, renormalised to 76.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 63.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 6.6 total cpu time spent up to now is 16.9 secs total energy = -496.85530082 Ry Harris-Foulkes estimate = -496.96100162 Ry estimated scf accuracy < 0.16327288 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 4.5 total cpu time spent up to now is 22.9 secs total energy = -496.68670064 Ry Harris-Foulkes estimate = -497.09821602 Ry estimated scf accuracy < 1.52662332 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.1 secs total energy = -496.92236221 Ry Harris-Foulkes estimate = -496.93792982 Ry estimated scf accuracy < 0.06263276 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -496.92831972 Ry Harris-Foulkes estimate = -496.92937631 Ry estimated scf accuracy < 0.00325856 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 8.0 total cpu time spent up to now is 39.4 secs total energy = -496.92876209 Ry Harris-Foulkes estimate = -496.92878713 Ry estimated scf accuracy < 0.00015109 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.99E-07, avg # of iterations = 3.6 total cpu time spent up to now is 44.1 secs total energy = -496.92878013 Ry Harris-Foulkes estimate = -496.92877911 Ry estimated scf accuracy < 0.00000493 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-09, avg # of iterations = 2.5 total cpu time spent up to now is 48.8 secs total energy = -496.92878133 Ry Harris-Foulkes estimate = -496.92878137 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.2 total cpu time spent up to now is 53.9 secs total energy = -496.92878137 Ry Harris-Foulkes estimate = -496.92878137 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.5 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12627 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2030 -25.2030 -25.2017 -25.2017 -10.7390 -10.7390 -10.0304 -10.0304 -9.9763 -9.9763 -9.9763 -9.9763 -9.8958 -9.8958 -9.8958 -9.8958 -8.8764 -8.8764 -8.8622 -8.8622 -8.6120 -8.6120 -8.6120 -8.6120 -8.5964 -8.5964 -8.5964 -8.5964 -1.4158 -1.4158 0.1068 0.1068 0.1068 0.1068 0.1890 0.1890 0.1890 0.1890 0.3800 0.3800 0.5221 0.5221 0.5369 0.5369 0.5369 0.5369 2.4635 2.4635 2.4635 2.4635 2.6650 2.6650 2.6931 2.6931 3.2748 3.2748 3.2748 3.2748 3.2749 3.2749 3.5328 3.5328 3.5328 3.5328 3.6682 3.6682 3.6682 3.6682 4.1586 4.1586 7.1849 7.1849 7.1849 7.1849 7.9562 7.9562 8.3917 8.3917 8.8990 8.8990 9.5609 9.5610 9.5610 9.5610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 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 0.3062 ( 12693 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2028 -25.2028 -25.2019 -25.2019 -10.6798 -10.6798 -10.1021 -10.1021 -10.0005 -10.0005 -9.9832 -9.9832 -9.9132 -9.9132 -9.8977 -9.8977 -8.8622 -8.8622 -8.8541 -8.8541 -8.6037 -8.6037 -8.5931 -8.5931 -8.5921 -8.5921 -8.5861 -8.5861 -1.1858 -1.1858 -0.0346 -0.0346 -0.0277 -0.0277 0.1876 0.1876 0.2328 0.2328 0.4010 0.4010 0.5011 0.5011 0.8835 0.8835 0.8920 0.8920 2.1706 2.1706 2.1791 2.1791 2.3093 2.3093 2.6802 2.6802 2.9319 2.9319 3.0546 3.0546 3.1731 3.1731 3.3086 3.3086 3.3682 3.3682 3.7879 3.7879 3.8606 3.8606 4.3348 4.3348 6.9542 6.9542 6.9620 6.9620 8.5445 8.5445 9.0868 9.0868 9.3480 9.3481 9.9884 9.9884 9.9955 9.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0000 0.0000 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 0.0000-0.6124 ( 12716 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2023 -25.2023 -25.2023 -25.2023 -10.5937 -10.5937 -10.2260 -10.2260 -9.9909 -9.9909 -9.9898 -9.9898 -9.9363 -9.9363 -9.8997 -9.8997 -8.8501 -8.8501 -8.8454 -8.8454 -8.5934 -8.5934 -8.5899 -8.5899 -8.5774 -8.5774 -8.5738 -8.5738 -0.9046 -0.9046 -0.1463 -0.1463 -0.1263 -0.1263 0.2218 0.2218 0.3536 0.3536 0.3906 0.3906 0.6682 0.6682 1.0986 1.0986 1.1947 1.1947 1.6198 1.6198 1.9361 1.9361 1.9853 1.9853 2.6921 2.6921 2.8536 2.8536 2.9305 2.9305 2.9373 2.9373 3.0986 3.0986 3.1990 3.1990 3.8369 3.8369 3.9804 3.9804 4.4392 4.4392 6.7860 6.7860 6.7903 6.7903 9.5298 9.5298 9.6716 9.6716 10.1045 10.1045 10.5290 10.5290 10.8272 10.8342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 12693 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2028 -25.2028 -25.2019 -25.2019 -10.6798 -10.6798 -10.1021 -10.1021 -10.0005 -10.0005 -9.9832 -9.9832 -9.9132 -9.9132 -9.8977 -9.8977 -8.8622 -8.8622 -8.8541 -8.8541 -8.6037 -8.6037 -8.5931 -8.5931 -8.5921 -8.5921 -8.5861 -8.5861 -1.1858 -1.1858 -0.0346 -0.0346 -0.0277 -0.0277 0.1876 0.1876 0.2328 0.2328 0.4010 0.4010 0.5011 0.5011 0.8835 0.8835 0.8920 0.8920 2.1706 2.1706 2.1791 2.1791 2.3093 2.3093 2.6802 2.6802 2.9319 2.9319 3.0546 3.0546 3.1731 3.1731 3.3086 3.3086 3.3682 3.3682 3.7879 3.7879 3.8606 3.8606 4.3348 4.3348 6.9542 6.9542 6.9620 6.9620 8.5445 8.5445 9.0868 9.0868 9.3480 9.3480 9.9883 9.9884 9.9955 9.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0000 0.0000 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 0.2887 0.2041 ( 12711 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2027 -25.2027 -25.2019 -25.2019 -10.6639 -10.6639 -10.0730 -10.0730 -10.0308 -10.0308 -9.9988 -9.9988 -9.9392 -9.9392 -9.8915 -9.8915 -8.8566 -8.8566 -8.8526 -8.8526 -8.5972 -8.5972 -8.5945 -8.5945 -8.5903 -8.5903 -8.5791 -8.5791 -1.1162 -1.1162 -0.2384 -0.2384 0.0920 0.0920 0.1822 0.1822 0.3095 0.3095 0.5175 0.5175 0.6842 0.6842 0.6879 0.6879 0.9691 0.9691 2.0845 2.0845 2.2575 2.2575 2.3341 2.3341 2.4451 2.4451 2.8180 2.8180 2.8932 2.8932 3.0663 3.0663 3.1359 3.1359 3.4729 3.4729 3.7023 3.7023 4.0304 4.0304 4.4714 4.4714 6.5141 6.5141 7.1793 7.1793 8.7147 8.7147 9.3695 9.3695 9.5354 9.5354 9.9745 9.9745 10.2851 10.2852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 12691 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2025 -25.2025 -25.2022 -25.2022 -10.5812 -10.5812 -10.1961 -10.1961 -10.0267 -10.0267 -10.0019 -10.0019 -9.9528 -9.9528 -9.8975 -9.8975 -8.8460 -8.8460 -8.8431 -8.8431 -8.5905 -8.5905 -8.5873 -8.5873 -8.5741 -8.5741 -8.5694 -8.5694 -0.8238 -0.8238 -0.3464 -0.3464 -0.0113 -0.0113 0.1928 0.1928 0.4474 0.4474 0.6274 0.6274 0.6885 0.6885 1.0347 1.0347 1.1342 1.1342 1.7435 1.7435 1.9586 1.9586 2.1834 2.1834 2.4342 2.4342 2.5127 2.5127 2.6395 2.6395 2.8079 2.8079 2.9804 2.9804 3.2690 3.2690 3.8763 3.8763 4.1383 4.1383 4.5959 4.5959 6.3400 6.3400 6.9703 6.9703 9.6554 9.6554 10.1527 10.1527 10.3323 10.3323 10.5213 10.5213 11.0390 11.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 12696 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2025 -25.2025 -25.2021 -25.2021 -10.6053 -10.6053 -10.1851 -10.1851 -10.0242 -10.0242 -9.9923 -9.9923 -9.9227 -9.9227 -9.9066 -9.9066 -8.8497 -8.8497 -8.8461 -8.8461 -8.5935 -8.5935 -8.5880 -8.5880 -8.5777 -8.5777 -8.5757 -8.5757 -0.9034 -0.9034 -0.2515 -0.2515 -0.1240 -0.1240 0.2548 0.2548 0.3526 0.3526 0.6023 0.6023 0.6968 0.6968 0.8089 0.8089 1.2026 1.2026 1.8036 1.8036 2.1263 2.1263 2.1704 2.1704 2.4939 2.4939 2.5252 2.5252 2.8290 2.8290 3.0007 3.0007 3.0623 3.0623 3.1525 3.1525 3.9493 3.9493 4.0257 4.0257 4.5062 4.5062 6.6991 6.6991 6.7731 6.7731 9.3042 9.3042 9.9515 9.9515 9.9610 9.9610 10.5338 10.5338 10.6179 10.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 12716 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2023 -25.2023 -25.2023 -25.2023 -10.5937 -10.5937 -10.2260 -10.2260 -9.9909 -9.9909 -9.9898 -9.9898 -9.9363 -9.9363 -9.8997 -9.8997 -8.8501 -8.8501 -8.8454 -8.8454 -8.5934 -8.5934 -8.5899 -8.5899 -8.5774 -8.5774 -8.5738 -8.5738 -0.9046 -0.9046 -0.1463 -0.1463 -0.1263 -0.1263 0.2218 0.2218 0.3536 0.3536 0.3906 0.3906 0.6682 0.6682 1.0986 1.0986 1.1947 1.1947 1.6198 1.6198 1.9361 1.9361 1.9853 1.9853 2.6921 2.6921 2.8536 2.8536 2.9305 2.9305 2.9373 2.9373 3.0986 3.0986 3.1990 3.1990 3.8369 3.8369 3.9804 3.9804 4.4392 4.4392 6.7860 6.7860 6.7903 6.7903 9.5298 9.5298 9.6716 9.6716 10.1045 10.1045 10.5291 10.5292 10.8349 10.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 12691 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2025 -25.2025 -25.2022 -25.2022 -10.5812 -10.5812 -10.1961 -10.1961 -10.0267 -10.0267 -10.0019 -10.0019 -9.9528 -9.9528 -9.8975 -9.8975 -8.8460 -8.8460 -8.8431 -8.8431 -8.5905 -8.5905 -8.5873 -8.5873 -8.5741 -8.5741 -8.5694 -8.5694 -0.8238 -0.8238 -0.3464 -0.3464 -0.0113 -0.0113 0.1928 0.1928 0.4474 0.4474 0.6274 0.6274 0.6885 0.6885 1.0347 1.0347 1.1342 1.1342 1.7435 1.7435 1.9586 1.9586 2.1834 2.1834 2.4342 2.4342 2.5127 2.5127 2.6395 2.6395 2.8079 2.8079 2.9804 2.9804 3.2690 3.2690 3.8763 3.8763 4.1383 4.1383 4.5959 4.5959 6.3400 6.3400 6.9703 6.9703 9.6554 9.6554 10.1527 10.1527 10.3323 10.3323 10.5213 10.5213 11.0390 11.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 12686 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2025 -25.2025 -25.2021 -25.2021 -10.5708 -10.5708 -10.1282 -10.1282 -10.0652 -10.0652 -10.0203 -10.0203 -10.0049 -10.0049 -9.8873 -9.8873 -8.8449 -8.8449 -8.8377 -8.8377 -8.5930 -8.5930 -8.5819 -8.5819 -8.5692 -8.5692 -8.5630 -8.5630 -0.8376 -0.8376 -0.3037 -0.3037 0.0484 0.0484 0.1746 0.1746 0.5828 0.5828 0.7782 0.7782 0.8230 0.8230 0.8593 0.8593 1.2058 1.2058 1.6303 1.6303 1.9695 1.9695 2.1449 2.1449 2.2640 2.2640 2.2801 2.2801 2.4499 2.4499 2.7045 2.7045 3.0452 3.0452 3.4478 3.4478 3.6938 3.6938 4.2601 4.2601 4.7217 4.7217 5.9344 5.9344 7.1741 7.1741 9.9753 9.9753 10.1716 10.1716 10.5444 10.5444 10.8114 10.8114 11.1757 11.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6474 0.6474 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 12691 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2025 -25.2025 -25.2022 -25.2022 -10.5812 -10.5812 -10.1961 -10.1961 -10.0267 -10.0267 -10.0019 -10.0019 -9.9528 -9.9528 -9.8975 -9.8975 -8.8460 -8.8460 -8.8431 -8.8431 -8.5905 -8.5905 -8.5873 -8.5873 -8.5741 -8.5741 -8.5694 -8.5694 -0.8238 -0.8238 -0.3464 -0.3464 -0.0113 -0.0113 0.1928 0.1928 0.4474 0.4474 0.6274 0.6274 0.6885 0.6885 1.0347 1.0347 1.1342 1.1342 1.7435 1.7435 1.9586 1.9586 2.1834 2.1834 2.4342 2.4342 2.5127 2.5127 2.6395 2.6395 2.8079 2.8079 2.9804 2.9804 3.2690 3.2690 3.8763 3.8763 4.1383 4.1383 4.5959 4.5959 6.3400 6.3400 6.9703 6.9703 9.6554 9.6554 10.1527 10.1527 10.3323 10.3323 10.5213 10.5213 11.0395 11.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 12696 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2025 -25.2025 -25.2021 -25.2021 -10.6053 -10.6053 -10.1851 -10.1851 -10.0242 -10.0242 -9.9923 -9.9923 -9.9227 -9.9227 -9.9066 -9.9066 -8.8497 -8.8497 -8.8461 -8.8461 -8.5935 -8.5935 -8.5880 -8.5880 -8.5777 -8.5777 -8.5757 -8.5757 -0.9034 -0.9034 -0.2515 -0.2515 -0.1240 -0.1240 0.2548 0.2548 0.3526 0.3526 0.6023 0.6023 0.6968 0.6968 0.8089 0.8089 1.2026 1.2026 1.8036 1.8036 2.1263 2.1263 2.1704 2.1704 2.4939 2.4939 2.5252 2.5252 2.8290 2.8290 3.0007 3.0007 3.0623 3.0623 3.1525 3.1525 3.9493 3.9493 4.0257 4.0257 4.5062 4.5062 6.6991 6.6991 6.7731 6.7731 9.3042 9.3042 9.9515 9.9515 9.9610 9.9610 10.5338 10.5338 10.6180 10.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 12688 PWs) bands (ev): -81.7294 -81.7294 -50.1197 -50.1197 -37.9391 -37.9391 -37.9391 -37.9391 -25.2023 -25.2023 -25.2023 -25.2023 -10.5512 -10.5512 -10.2167 -10.2167 -10.0463 -10.0463 -10.0095 -10.0095 -9.9495 -9.9495 -9.9018 -9.9018 -8.8427 -8.8427 -8.8400 -8.8400 -8.5865 -8.5865 -8.5863 -8.5863 -8.5701 -8.5701 -8.5658 -8.5658 -0.6847 -0.6847 -0.4524 -0.4524 0.0051 0.0051 0.2467 0.2467 0.3560 0.3560 0.7425 0.7425 0.9180 0.9180 1.0117 1.0117 1.0326 1.0326 1.8399 1.8399 1.9802 1.9802 2.2394 2.2394 2.2456 2.2456 2.3497 2.3497 2.4318 2.4318 2.6836 2.6836 2.9967 2.9967 3.0946 3.0946 4.0338 4.0338 4.1284 4.1284 4.6667 4.6667 6.2699 6.2699 6.8789 6.8789 10.3422 10.3422 10.5724 10.5724 10.6002 10.6002 10.6964 10.6964 10.8029 10.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2683 ev ! total energy = -496.92878137 Ry Harris-Foulkes estimate = -496.92878137 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.61349264 Ry hartree contribution = 131.07711560 Ry xc contribution = -112.85069402 Ry ewald contribution = -298.54163772 Ry smearing contrib. (-TS) = -0.00007259 Ry convergence has been achieved in 9 iterations Writing output data file K2OsBr6.save init_run : 1.86s CPU 1.97s WALL ( 1 calls) electrons : 51.78s CPU 52.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.72s CPU 44.26s WALL ( 10 calls) sum_band : 7.15s CPU 7.28s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 0.73s CPU 0.75s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 273 calls) cegterg : 42.70s CPU 43.13s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.54s WALL ( 130 calls) addusdens : 0.58s CPU 0.58s WALL ( 10 calls) Called by *egterg: h_psi : 27.63s CPU 28.01s WALL ( 660 calls) s_psi : 1.11s CPU 1.15s WALL ( 660 calls) g_psi : 0.02s CPU 0.04s WALL ( 517 calls) cdiaghg : 10.80s CPU 10.84s WALL ( 634 calls) cegterg:over : 1.59s CPU 1.61s WALL ( 517 calls) cegterg:upda : 1.18s CPU 1.18s WALL ( 517 calls) cegterg:last : 0.45s CPU 0.43s WALL ( 130 calls) cdiaghg:chol : 0.46s CPU 0.49s WALL ( 634 calls) cdiaghg:inve : 0.38s CPU 0.33s WALL ( 634 calls) cdiaghg:para : 0.67s CPU 0.66s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 24.96s CPU 25.26s WALL ( 660 calls) h_psi:vnl : 2.62s CPU 2.68s WALL ( 660 calls) add_vuspsi : 1.28s CPU 1.28s WALL ( 660 calls) General routines calbec : 1.87s CPU 1.93s WALL ( 790 calls) fft : 0.23s CPU 0.24s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 28.58s CPU 28.90s WALL ( 146920 calls) interpolate : 0.10s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 17.02s CPU 16.99s WALL ( 147304 calls) PWSCF : 0m58.78s CPU 1m 2.24s WALL This run was terminated on: 4:22:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=