Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 1 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 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 45 35 10 1692 1184 173 Max 46 36 11 1696 1203 178 Sum 3253 2563 721 121989 85851 12627 bravais-lattice index = 14 lattice parameter (alat) = 13.0003 a.u. unit-cell volume = 1553.6068 (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)= 13.000260 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 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. # 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 Cl 7.00 35.45300 Cl( 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: 121989 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 85851 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 302, 92) NL pseudopotentials 0.71 Mb ( 151, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1694) G-vector shells 0.00 Mb ( 617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 302, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.86 Mb ( 306, 2, 92) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 75.96204, renormalised to 76.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 20.1 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.2 total cpu time spent up to now is 30.5 secs total energy = -525.60359910 Ry Harris-Foulkes estimate = -525.84132458 Ry estimated scf accuracy < 0.32578835 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 4.6 total cpu time spent up to now is 36.9 secs total energy = -525.33265732 Ry Harris-Foulkes estimate = -526.11369216 Ry estimated scf accuracy < 2.62305765 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 3.9 total cpu time spent up to now is 42.5 secs total energy = -525.76843075 Ry Harris-Foulkes estimate = -525.78437446 Ry estimated scf accuracy < 0.05959877 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 5.2 total cpu time spent up to now is 47.8 secs total energy = -525.77379191 Ry Harris-Foulkes estimate = -525.77465588 Ry estimated scf accuracy < 0.00320248 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.21E-06, avg # of iterations = 14.6 total cpu time spent up to now is 57.9 secs total energy = -525.77444449 Ry Harris-Foulkes estimate = -525.77446672 Ry estimated scf accuracy < 0.00006885 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.2 total cpu time spent up to now is 63.1 secs total energy = -525.77445435 Ry Harris-Foulkes estimate = -525.77445593 Ry estimated scf accuracy < 0.00000489 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 68.7 secs total energy = -525.77445585 Ry Harris-Foulkes estimate = -525.77445676 Ry estimated scf accuracy < 0.00000249 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -525.77445611 Ry Harris-Foulkes estimate = -525.77445614 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 78.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10777 PWs) bands (ev): -81.8115 -81.8115 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6971 -24.6971 -24.6941 -24.6941 -11.0134 -11.0134 -10.1987 -10.1987 -10.1202 -10.1202 -10.1202 -10.1202 -10.1121 -10.1121 -10.1121 -10.1121 -8.3885 -8.3885 -8.3613 -8.3613 -8.1254 -8.1254 -8.1254 -8.1254 -8.0960 -8.0960 -8.0960 -8.0960 -1.5366 -1.5366 -0.2989 -0.2989 -0.2989 -0.2989 -0.0575 -0.0575 -0.0575 -0.0575 0.0203 0.0203 0.2403 0.2403 0.4469 0.4469 0.4469 0.4469 2.1920 2.1920 2.1920 2.1920 2.2524 2.2524 2.5483 2.5483 2.7412 2.7412 2.7412 2.7412 3.0223 3.0223 3.0917 3.0917 3.0917 3.0917 3.8529 3.8529 3.8529 3.8529 4.3727 4.3727 7.5672 7.5672 7.5672 7.5672 8.7805 8.7805 9.5417 9.5417 9.9196 9.9196 10.1942 10.1942 10.1942 10.1943 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 0.9857 0.9857 0.0000 0.0000 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 ( 10726 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6967 -24.6967 -24.6945 -24.6945 -10.9536 -10.9536 -10.2678 -10.2678 -10.1854 -10.1854 -10.1777 -10.1777 -10.0981 -10.0981 -10.0626 -10.0626 -8.3688 -8.3688 -8.3520 -8.3520 -8.1129 -8.1129 -8.0978 -8.0978 -8.0917 -8.0917 -8.0821 -8.0821 -1.3025 -1.3025 -0.4562 -0.4562 -0.4242 -0.4242 -0.0465 -0.0465 -0.0164 -0.0164 0.1172 0.1172 0.2358 0.2358 0.6639 0.6639 0.7723 0.7723 1.9245 1.9245 1.9412 1.9412 2.0759 2.0759 2.3142 2.3142 2.5812 2.5812 2.6837 2.6837 2.8143 2.8143 2.8711 2.8711 2.9477 2.9477 3.9679 3.9679 4.0399 4.0399 4.5223 4.5223 7.3805 7.3805 7.3952 7.3952 9.3784 9.3784 10.1491 10.1491 10.3427 10.3428 10.6263 10.6263 10.6297 10.6297 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 0.0012 0.0012 0.0000 0.0000 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 ( 10730 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6956 -24.6956 -24.6956 -24.6956 -10.8707 -10.8707 -10.3921 -10.3921 -10.2057 -10.2057 -10.2051 -10.2051 -10.0940 -10.0940 -10.0432 -10.0432 -8.3498 -8.3498 -8.3437 -8.3437 -8.0968 -8.0968 -8.0909 -8.0909 -8.0716 -8.0716 -8.0675 -8.0675 -1.0240 -1.0240 -0.5582 -0.5582 -0.5304 -0.5304 0.0530 0.0530 0.0876 0.0876 0.1048 0.1048 0.2786 0.2786 0.9253 0.9253 1.0271 1.0271 1.4670 1.4670 1.6760 1.6760 1.7058 1.7058 2.4882 2.4882 2.5137 2.5137 2.5707 2.5707 2.5881 2.5881 2.6837 2.6837 2.7395 2.7395 4.0286 4.0286 4.1733 4.1733 4.6298 4.6298 7.2244 7.2244 7.2594 7.2594 10.3918 10.3918 10.4839 10.4839 11.1020 11.1020 11.4971 11.4990 11.5091 11.5230 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 ( 10726 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6967 -24.6967 -24.6945 -24.6945 -10.9536 -10.9536 -10.2678 -10.2678 -10.1854 -10.1854 -10.1777 -10.1777 -10.0981 -10.0981 -10.0626 -10.0626 -8.3688 -8.3688 -8.3520 -8.3520 -8.1129 -8.1129 -8.0978 -8.0978 -8.0917 -8.0917 -8.0821 -8.0821 -1.3025 -1.3025 -0.4562 -0.4562 -0.4242 -0.4242 -0.0465 -0.0465 -0.0164 -0.0164 0.1172 0.1172 0.2358 0.2358 0.6639 0.6639 0.7723 0.7723 1.9245 1.9245 1.9412 1.9412 2.0759 2.0759 2.3142 2.3142 2.5812 2.5812 2.6837 2.6837 2.8143 2.8143 2.8711 2.8711 2.9477 2.9477 3.9679 3.9679 4.0399 4.0399 4.5223 4.5223 7.3805 7.3805 7.3952 7.3952 9.3784 9.3784 10.1491 10.1491 10.3427 10.3427 10.6263 10.6263 10.6297 10.6297 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 0.0012 0.0012 0.0000 0.0000 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 ( 10706 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6966 -24.6966 -24.6946 -24.6946 -10.9376 -10.9376 -10.2711 -10.2711 -10.2038 -10.2038 -10.1449 -10.1449 -10.1070 -10.1070 -10.1037 -10.1037 -8.3614 -8.3614 -8.3496 -8.3496 -8.1015 -8.1015 -8.0963 -8.0963 -8.0926 -8.0926 -8.0748 -8.0748 -1.2421 -1.2421 -0.6208 -0.6208 -0.3085 -0.3085 -0.0995 -0.0995 0.0557 0.0557 0.1754 0.1754 0.4139 0.4139 0.5760 0.5760 0.8069 0.8069 1.9249 1.9249 1.9786 1.9786 2.0815 2.0815 2.1003 2.1003 2.4803 2.4803 2.5829 2.5829 2.6607 2.6607 2.7201 2.7201 3.0597 3.0597 3.9036 3.9036 4.1818 4.1818 4.6259 4.6259 7.0314 7.0314 7.5671 7.5671 9.5627 9.5627 10.3758 10.3758 10.5536 10.5536 10.6548 10.6548 10.8618 10.8618 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 ( 10705 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6959 -24.6959 -24.6952 -24.6952 -10.8575 -10.8575 -10.3848 -10.3848 -10.2148 -10.2148 -10.1855 -10.1855 -10.1160 -10.1160 -10.0746 -10.0746 -8.3432 -8.3432 -8.3405 -8.3405 -8.0884 -8.0884 -8.0861 -8.0861 -8.0709 -8.0709 -8.0633 -8.0633 -0.9820 -0.9820 -0.6919 -0.6919 -0.4308 -0.4308 -0.0704 -0.0704 0.1610 0.1610 0.3065 0.3065 0.4237 0.4237 0.8346 0.8346 0.9847 0.9847 1.5944 1.5944 1.6871 1.6871 1.9427 1.9427 2.1413 2.1413 2.1984 2.1984 2.3882 2.3882 2.4697 2.4697 2.5481 2.5481 2.8884 2.8884 4.0475 4.0475 4.2954 4.2954 4.7482 4.7482 6.8686 6.8686 7.3984 7.3984 10.5181 10.5181 11.0495 11.0495 11.2249 11.2249 11.2993 11.2993 11.5935 11.5935 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 0.2887-0.4082 ( 10687 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6961 -24.6961 -24.6951 -24.6951 -10.8804 -10.8804 -10.3685 -10.3685 -10.2072 -10.2072 -10.1845 -10.1845 -10.1112 -10.1112 -10.0592 -10.0592 -8.3501 -8.3501 -8.3428 -8.3428 -8.0956 -8.0956 -8.0855 -8.0855 -8.0755 -8.0755 -8.0710 -8.0710 -1.0167 -1.0167 -0.6311 -0.6311 -0.5356 -0.5356 -0.0112 -0.0112 0.0811 0.0811 0.2248 0.2248 0.4585 0.4585 0.6604 0.6604 1.0357 1.0357 1.6015 1.6015 1.8833 1.8833 1.9800 1.9800 2.1463 2.1463 2.1832 2.1832 2.5920 2.5920 2.6191 2.6191 2.6402 2.6402 2.7743 2.7743 4.1116 4.1116 4.1846 4.1846 4.6686 4.6686 7.1738 7.1738 7.2332 7.2332 10.1667 10.1667 10.8679 10.8679 10.9370 10.9370 11.2092 11.2092 11.2479 11.2479 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 ( 10730 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6956 -24.6956 -24.6956 -24.6956 -10.8707 -10.8707 -10.3921 -10.3921 -10.2057 -10.2057 -10.2051 -10.2051 -10.0940 -10.0940 -10.0432 -10.0432 -8.3498 -8.3498 -8.3437 -8.3437 -8.0968 -8.0968 -8.0909 -8.0909 -8.0716 -8.0716 -8.0675 -8.0675 -1.0240 -1.0240 -0.5582 -0.5582 -0.5304 -0.5304 0.0530 0.0530 0.0876 0.0876 0.1048 0.1048 0.2786 0.2786 0.9253 0.9253 1.0271 1.0271 1.4670 1.4670 1.6760 1.6760 1.7058 1.7058 2.4882 2.4882 2.5137 2.5137 2.5707 2.5707 2.5881 2.5881 2.6837 2.6837 2.7395 2.7395 4.0286 4.0286 4.1733 4.1733 4.6298 4.6298 7.2244 7.2244 7.2594 7.2594 10.3919 10.3919 10.4839 10.4839 11.1020 11.1020 11.5021 11.5203 11.5277 11.5356 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 ( 10705 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6959 -24.6959 -24.6952 -24.6952 -10.8575 -10.8575 -10.3848 -10.3848 -10.2148 -10.2148 -10.1855 -10.1855 -10.1160 -10.1160 -10.0746 -10.0746 -8.3432 -8.3432 -8.3405 -8.3405 -8.0884 -8.0884 -8.0861 -8.0861 -8.0709 -8.0709 -8.0633 -8.0633 -0.9820 -0.9820 -0.6919 -0.6919 -0.4308 -0.4308 -0.0704 -0.0704 0.1610 0.1610 0.3065 0.3065 0.4237 0.4237 0.8346 0.8346 0.9847 0.9847 1.5944 1.5944 1.6871 1.6871 1.9427 1.9427 2.1413 2.1413 2.1984 2.1984 2.3882 2.3882 2.4697 2.4697 2.5481 2.5481 2.8884 2.8884 4.0475 4.0475 4.2954 4.2954 4.7482 4.7482 6.8686 6.8686 7.3984 7.3984 10.5181 10.5181 11.0495 11.0495 11.2249 11.2249 11.2993 11.2993 11.5935 11.5936 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 = 0.0000-0.5774-0.4082 ( 10718 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6960 -24.6960 -24.6950 -24.6950 -10.8473 -10.8473 -10.3468 -10.3468 -10.2383 -10.2383 -10.1688 -10.1688 -10.1529 -10.1529 -10.1018 -10.1018 -8.3397 -8.3397 -8.3350 -8.3350 -8.0896 -8.0896 -8.0772 -8.0772 -8.0677 -8.0677 -8.0543 -8.0543 -1.0978 -1.0978 -0.5560 -0.5560 -0.3327 -0.3327 -0.1468 -0.1468 0.2862 0.2862 0.4286 0.4286 0.5471 0.5471 0.7015 0.7015 1.0401 1.0401 1.4909 1.4909 1.7539 1.7539 1.8163 1.8163 1.9490 1.9490 2.1179 2.1179 2.1599 2.1599 2.4252 2.4252 2.5397 2.5397 3.0472 3.0472 3.9032 3.9032 4.4207 4.4207 4.8637 4.8637 6.5255 6.5255 7.5671 7.5671 10.8471 10.8472 10.9526 10.9526 11.4818 11.4818 11.7084 11.7085 11.8190 11.8190 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 0.6688 0.6688 0.0000 0.0000 0.0000 0.0000 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 ( 10705 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6959 -24.6959 -24.6952 -24.6952 -10.8575 -10.8575 -10.3848 -10.3848 -10.2148 -10.2148 -10.1855 -10.1855 -10.1160 -10.1160 -10.0746 -10.0746 -8.3432 -8.3432 -8.3405 -8.3405 -8.0884 -8.0884 -8.0861 -8.0861 -8.0709 -8.0709 -8.0633 -8.0633 -0.9820 -0.9820 -0.6919 -0.6919 -0.4308 -0.4308 -0.0704 -0.0704 0.1610 0.1610 0.3065 0.3065 0.4237 0.4237 0.8346 0.8346 0.9847 0.9847 1.5944 1.5944 1.6871 1.6871 1.9427 1.9427 2.1413 2.1413 2.1984 2.1984 2.3882 2.3882 2.4697 2.4697 2.5481 2.5481 2.8884 2.8884 4.0475 4.0475 4.2954 4.2954 4.7482 4.7482 6.8686 6.8686 7.3984 7.3984 10.5181 10.5181 11.0495 11.0495 11.2249 11.2249 11.2993 11.2993 11.5935 11.5936 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 0.4082 ( 10687 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6961 -24.6961 -24.6951 -24.6951 -10.8804 -10.8804 -10.3685 -10.3685 -10.2072 -10.2072 -10.1845 -10.1845 -10.1112 -10.1112 -10.0592 -10.0592 -8.3501 -8.3501 -8.3428 -8.3428 -8.0956 -8.0956 -8.0855 -8.0855 -8.0755 -8.0755 -8.0710 -8.0710 -1.0167 -1.0167 -0.6311 -0.6311 -0.5356 -0.5356 -0.0112 -0.0112 0.0811 0.0811 0.2248 0.2248 0.4585 0.4585 0.6604 0.6604 1.0357 1.0357 1.6015 1.6015 1.8833 1.8833 1.9800 1.9800 2.1463 2.1463 2.1832 2.1832 2.5920 2.5920 2.6191 2.6191 2.6402 2.6402 2.7743 2.7743 4.1116 4.1116 4.1846 4.1846 4.6686 4.6686 7.1738 7.1738 7.2332 7.2332 10.1667 10.1667 10.8679 10.8679 10.9370 10.9370 11.2092 11.2092 11.2479 11.2479 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 ( 10708 PWs) bands (ev): -81.8114 -81.8114 -50.1971 -50.1971 -38.0156 -38.0156 -38.0156 -38.0156 -24.6955 -24.6955 -24.6955 -24.6955 -10.8291 -10.8291 -10.4165 -10.4165 -10.2142 -10.2142 -10.1645 -10.1645 -10.1575 -10.1575 -10.0727 -10.0727 -8.3384 -8.3384 -8.3361 -8.3361 -8.0828 -8.0828 -8.0822 -8.0822 -8.0650 -8.0650 -8.0606 -8.0606 -0.8433 -0.8433 -0.8143 -0.8143 -0.3969 -0.3969 -0.0095 -0.0095 0.0475 0.0475 0.3689 0.3689 0.6481 0.6481 0.8622 0.8622 0.8796 0.8796 1.7060 1.7060 1.7443 1.7443 1.9424 1.9424 2.0129 2.0129 2.0736 2.0736 2.1379 2.1379 2.2755 2.2755 2.6904 2.6904 2.7167 2.7167 4.1624 4.1624 4.2957 4.2957 4.8111 4.8111 6.7985 6.7985 7.3293 7.3293 11.3271 11.3271 11.3330 11.3330 11.3599 11.3599 11.6091 11.6091 11.6153 11.6154 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 the Fermi energy is 4.4303 ev ! total energy = -525.77445614 Ry Harris-Foulkes estimate = -525.77445614 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.03608971 Ry hartree contribution = 133.99461888 Ry xc contribution = -125.71776136 Ry ewald contribution = -315.01515932 Ry smearing contrib. (-TS) = -0.00006462 Ry convergence has been achieved in 9 iterations Writing output data file K2OsCl6.save init_run : 1.87s CPU 1.98s WALL ( 1 calls) electrons : 58.10s CPU 58.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.52s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 49.20s CPU 49.71s WALL ( 10 calls) sum_band : 7.56s CPU 7.62s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.32s CPU 1.36s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 273 calls) cegterg : 47.46s CPU 47.89s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.34s WALL ( 130 calls) addusdens : 0.68s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 28.54s CPU 29.02s WALL ( 768 calls) s_psi : 2.20s CPU 2.20s WALL ( 768 calls) g_psi : 0.05s CPU 0.04s WALL ( 625 calls) cdiaghg : 13.79s CPU 13.85s WALL ( 742 calls) cegterg:over : 1.63s CPU 1.61s WALL ( 625 calls) cegterg:upda : 1.24s CPU 1.22s WALL ( 625 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 130 calls) cdiaghg:chol : 0.64s CPU 0.62s WALL ( 742 calls) cdiaghg:inve : 0.42s CPU 0.43s WALL ( 742 calls) cdiaghg:para : 0.77s CPU 0.86s WALL ( 1484 calls) Called by h_psi: h_psi:vloc : 23.82s CPU 24.23s WALL ( 768 calls) h_psi:vnl : 4.66s CPU 4.72s WALL ( 768 calls) add_vuspsi : 2.46s CPU 2.54s WALL ( 768 calls) General routines calbec : 3.00s CPU 2.97s WALL ( 898 calls) fft : 0.13s CPU 0.13s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 27.16s CPU 27.77s WALL ( 151724 calls) interpolate : 0.08s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 16.38s CPU 16.85s WALL ( 152108 calls) PWSCF : 1m 5.56s CPU 1m22.54s WALL This run was terminated on: 9:30:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=