Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 2 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 52 52 14 2089 2089 298 Max 53 53 15 2094 2094 302 Sum 3745 3745 1027 150541 150541 21595 bravais-lattice index = 14 lattice parameter (alat) = 13.0110 a.u. unit-cell volume = 1557.4425 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.010950 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Ru 16.00 101.07000 Ru( 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: 150541 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 526, 92) NL pseudopotentials 1.23 Mb ( 263, 306) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2090) G-vector shells 0.01 Mb ( 740) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 526, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.86 Mb ( 306, 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 75.96152, renormalised to 76.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 19.6 secs per-process dynamical memory: 64.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 29.5 secs total energy = -513.14098063 Ry Harris-Foulkes estimate = -514.59122281 Ry estimated scf accuracy < 1.73268422 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.3 total cpu time spent up to now is 39.6 secs total energy = -512.70327738 Ry Harris-Foulkes estimate = -517.04103000 Ry estimated scf accuracy < 13.91221216 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.2 total cpu time spent up to now is 48.5 secs total energy = -514.28204967 Ry Harris-Foulkes estimate = -514.29113014 Ry estimated scf accuracy < 0.02530829 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.33E-05, avg # of iterations = 11.9 total cpu time spent up to now is 61.9 secs total energy = -514.28769767 Ry Harris-Foulkes estimate = -514.28780624 Ry estimated scf accuracy < 0.00124362 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.64E-06, avg # of iterations = 8.4 total cpu time spent up to now is 73.6 secs total energy = -514.28785782 Ry Harris-Foulkes estimate = -514.28795633 Ry estimated scf accuracy < 0.00021449 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.6 total cpu time spent up to now is 81.9 secs total energy = -514.28788770 Ry Harris-Foulkes estimate = -514.28788820 Ry estimated scf accuracy < 0.00000404 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 2.1 total cpu time spent up to now is 90.4 secs total energy = -514.28788825 Ry Harris-Foulkes estimate = -514.28788855 Ry estimated scf accuracy < 0.00000083 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.0 secs total energy = -514.28788842 Ry Harris-Foulkes estimate = -514.28788842 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 2.3 total cpu time spent up to now is 107.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18883 PWs) bands (ev): -68.0540 -68.0540 -40.6185 -40.6185 -37.4359 -37.4359 -37.4358 -37.4358 -24.9190 -24.9190 -24.9160 -24.9160 -11.1423 -11.1423 -10.3473 -10.3473 -10.3216 -10.3216 -10.3216 -10.3216 -10.2988 -10.2988 -10.2988 -10.2988 -8.6089 -8.6089 -8.5819 -8.5819 -8.3457 -8.3457 -8.3457 -8.3457 -8.3166 -8.3166 -8.3166 -8.3166 -1.1725 -1.1725 -0.5084 -0.5084 -0.5084 -0.5084 -0.3764 -0.3764 -0.3764 -0.3764 -0.3085 -0.3085 0.2495 0.2495 0.2720 0.2720 0.2720 0.2720 1.9865 1.9865 1.9865 1.9865 2.0470 2.0470 2.4146 2.4146 2.5669 2.5669 2.5669 2.5669 2.8339 2.8339 2.9028 2.9028 2.9028 2.9028 3.3956 3.3956 3.3957 3.3957 3.5582 3.5582 6.7527 6.7527 6.7527 6.7527 8.5832 8.5832 9.7203 9.7203 9.9898 9.9898 9.9898 9.9898 10.5849 10.5849 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 0.0000 0.0000 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 ( 18822 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9185 -24.9185 -24.9164 -24.9164 -11.0901 -11.0901 -10.4296 -10.4296 -10.3616 -10.3616 -10.3575 -10.3575 -10.2843 -10.2843 -10.2714 -10.2714 -8.5895 -8.5895 -8.5727 -8.5727 -8.3335 -8.3335 -8.3183 -8.3183 -8.3123 -8.3123 -8.3029 -8.3029 -0.9560 -0.9560 -0.6531 -0.6531 -0.6514 -0.6514 -0.3338 -0.3338 -0.2907 -0.2907 -0.2255 -0.2255 0.1581 0.1581 0.5460 0.5460 0.5566 0.5566 1.7390 1.7390 1.7611 1.7611 1.9497 1.9497 2.1026 2.1026 2.4293 2.4293 2.5109 2.5109 2.6385 2.6385 2.6931 2.6931 2.7672 2.7672 3.5069 3.5069 3.5583 3.5583 3.7001 3.7001 6.5889 6.5889 6.5894 6.5894 9.1688 9.1688 10.1347 10.1347 10.4159 10.4159 10.4173 10.4173 10.9851 10.9851 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 0.9994 0.9994 0.0000 0.0000 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 ( 18780 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9174 -24.9174 -24.9174 -24.9174 -11.0196 -11.0196 -10.5433 -10.5433 -10.3789 -10.3789 -10.3783 -10.3783 -10.2772 -10.2772 -10.2592 -10.2592 -8.5707 -8.5707 -8.5645 -8.5645 -8.3180 -8.3180 -8.3112 -8.3112 -8.2923 -8.2923 -8.2885 -8.2885 -0.7551 -0.7551 -0.7534 -0.7534 -0.7417 -0.7417 -0.1764 -0.1764 -0.1529 -0.1529 -0.0910 -0.0910 -0.0033 -0.0033 0.7977 0.7977 0.8028 0.8028 1.3699 1.3699 1.5341 1.5341 1.5363 1.5363 2.2499 2.2499 2.3697 2.3697 2.4191 2.4191 2.4218 2.4218 2.4993 2.4993 2.5869 2.5869 3.5586 3.5586 3.6677 3.6677 3.7972 3.7972 6.4498 6.4498 6.4524 6.4524 10.1619 10.1619 10.2911 10.2911 11.2479 11.2479 11.2541 11.2541 11.3744 11.3745 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 0.5906 0.5906 0.0000 0.0000 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 ( 18822 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9185 -24.9185 -24.9164 -24.9164 -11.0901 -11.0901 -10.4296 -10.4296 -10.3616 -10.3616 -10.3575 -10.3575 -10.2843 -10.2843 -10.2714 -10.2714 -8.5895 -8.5895 -8.5727 -8.5727 -8.3335 -8.3335 -8.3183 -8.3183 -8.3123 -8.3123 -8.3029 -8.3029 -0.9560 -0.9560 -0.6531 -0.6531 -0.6514 -0.6514 -0.3338 -0.3338 -0.2908 -0.2908 -0.2255 -0.2255 0.1581 0.1581 0.5459 0.5459 0.5566 0.5566 1.7390 1.7390 1.7611 1.7611 1.9497 1.9497 2.1026 2.1026 2.4293 2.4293 2.5109 2.5109 2.6385 2.6385 2.6931 2.6931 2.7672 2.7672 3.5070 3.5070 3.5583 3.5583 3.7001 3.7001 6.5889 6.5889 6.5894 6.5894 9.1688 9.1688 10.1347 10.1347 10.4159 10.4159 10.4173 10.4173 10.9851 10.9851 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 0.9994 0.9994 0.0000 0.0000 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 ( 18830 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9184 -24.9184 -24.9165 -24.9165 -11.0760 -11.0760 -10.4329 -10.4329 -10.3631 -10.3631 -10.3459 -10.3459 -10.3043 -10.3043 -10.2937 -10.2937 -8.5823 -8.5823 -8.5704 -8.5704 -8.3224 -8.3224 -8.3168 -8.3168 -8.3132 -8.3132 -8.2956 -8.2956 -0.9896 -0.9896 -0.7082 -0.7082 -0.5112 -0.5112 -0.4272 -0.4272 -0.2250 -0.2250 -0.1687 -0.1687 0.3835 0.3835 0.3901 0.3901 0.6081 0.6081 1.7474 1.7474 1.7896 1.7896 1.8794 1.8794 1.9936 1.9936 2.3205 2.3205 2.4067 2.4067 2.5033 2.5033 2.5560 2.5560 2.8714 2.8714 3.3986 3.3986 3.7015 3.7015 3.8258 3.8258 6.2731 6.2731 6.7486 6.7486 9.3526 9.3526 10.3405 10.3405 10.4170 10.4170 10.6491 10.6492 11.3322 11.3322 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 0.9994 0.9994 0.1495 0.1495 0.0000 0.0000 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 ( 18809 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9178 -24.9178 -24.9171 -24.9171 -11.0076 -11.0076 -10.5362 -10.5362 -10.3802 -10.3802 -10.3693 -10.3693 -10.3069 -10.3069 -10.2768 -10.2768 -8.5642 -8.5642 -8.5615 -8.5615 -8.3095 -8.3095 -8.3068 -8.3068 -8.2916 -8.2916 -8.2841 -8.2841 -0.9880 -0.9880 -0.6450 -0.6450 -0.5501 -0.5501 -0.3433 -0.3433 -0.1170 -0.1170 -0.0572 -0.0572 0.3299 0.3299 0.6911 0.6911 0.7793 0.7793 1.4767 1.4767 1.5347 1.5347 1.7688 1.7688 1.9337 1.9337 2.0494 2.0494 2.2556 2.2556 2.3236 2.3236 2.3846 2.3846 2.7089 2.7089 3.5387 3.5387 3.7981 3.7981 3.9269 3.9269 6.1156 6.1156 6.5936 6.5936 10.3029 10.3029 10.8339 10.8339 11.0380 11.0380 11.3684 11.3685 11.6843 11.6843 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 0.5743 0.5743 0.0001 0.0001 0.0000 0.0000 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 ( 18803 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9179 -24.9179 -24.9170 -24.9170 -11.0272 -11.0272 -10.5220 -10.5220 -10.3804 -10.3804 -10.3610 -10.3610 -10.3009 -10.3009 -10.2649 -10.2649 -8.5710 -8.5710 -8.5637 -8.5637 -8.3164 -8.3164 -8.3064 -8.3064 -8.2961 -8.2961 -8.2918 -8.2918 -0.8161 -0.8161 -0.7452 -0.7452 -0.6882 -0.6882 -0.2964 -0.2964 -0.1946 -0.1946 -0.1218 -0.1218 0.3605 0.3605 0.5052 0.5052 0.8394 0.8394 1.4699 1.4699 1.7056 1.7056 1.8336 1.8336 1.9636 1.9636 2.0141 2.0141 2.4313 2.4313 2.4471 2.4471 2.4895 2.4895 2.6030 2.6030 3.6347 3.6347 3.6878 3.6878 3.8336 3.8336 6.3980 6.3980 6.4427 6.4427 9.9542 9.9542 10.6458 10.6458 10.9954 10.9954 11.0218 11.0218 11.3174 11.3174 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 0.9998 0.9998 0.0899 0.0899 0.0000 0.0000 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 ( 18780 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9174 -24.9174 -24.9174 -24.9174 -11.0196 -11.0196 -10.5432 -10.5432 -10.3789 -10.3789 -10.3783 -10.3783 -10.2772 -10.2772 -10.2592 -10.2592 -8.5707 -8.5707 -8.5645 -8.5645 -8.3180 -8.3180 -8.3112 -8.3112 -8.2923 -8.2923 -8.2885 -8.2885 -0.7551 -0.7551 -0.7534 -0.7534 -0.7416 -0.7416 -0.1764 -0.1764 -0.1529 -0.1529 -0.0910 -0.0910 -0.0032 -0.0032 0.7977 0.7977 0.8028 0.8028 1.3699 1.3699 1.5341 1.5341 1.5363 1.5363 2.2499 2.2499 2.3697 2.3697 2.4192 2.4192 2.4218 2.4218 2.4993 2.4993 2.5869 2.5869 3.5587 3.5587 3.6677 3.6677 3.7971 3.7971 6.4498 6.4498 6.4524 6.4524 10.1619 10.1619 10.2911 10.2911 11.2479 11.2480 11.2541 11.2541 11.3757 11.3767 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 0.5908 0.5908 0.0000 0.0000 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 ( 18809 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9178 -24.9178 -24.9171 -24.9171 -11.0076 -11.0076 -10.5362 -10.5362 -10.3802 -10.3802 -10.3693 -10.3693 -10.3069 -10.3069 -10.2768 -10.2768 -8.5642 -8.5642 -8.5615 -8.5615 -8.3095 -8.3095 -8.3068 -8.3068 -8.2916 -8.2916 -8.2841 -8.2841 -0.9880 -0.9880 -0.6450 -0.6450 -0.5501 -0.5501 -0.3433 -0.3433 -0.1171 -0.1171 -0.0572 -0.0572 0.3299 0.3299 0.6911 0.6911 0.7793 0.7793 1.4767 1.4767 1.5347 1.5347 1.7688 1.7688 1.9337 1.9337 2.0495 2.0495 2.2556 2.2556 2.3236 2.3236 2.3846 2.3846 2.7089 2.7089 3.5387 3.5387 3.7981 3.7981 3.9269 3.9269 6.1156 6.1156 6.5936 6.5936 10.3029 10.3029 10.8339 10.8339 11.0380 11.0380 11.3684 11.3684 11.6843 11.6843 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 0.5744 0.5744 0.0001 0.0001 0.0000 0.0000 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 ( 18846 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9179 -24.9179 -24.9169 -24.9169 -10.9982 -10.9982 -10.5016 -10.5016 -10.3881 -10.3881 -10.3695 -10.3695 -10.3522 -10.3522 -10.2886 -10.2886 -8.5605 -8.5605 -8.5563 -8.5563 -8.3105 -8.3105 -8.2984 -8.2984 -8.2884 -8.2884 -8.2752 -8.2752 -1.1510 -1.1510 -0.5198 -0.5198 -0.4881 -0.4881 -0.3126 -0.3126 -0.0290 -0.0290 0.0334 0.0334 0.5151 0.5151 0.5245 0.5245 0.8334 0.8334 1.4036 1.4036 1.5799 1.5799 1.6328 1.6328 1.7482 1.7482 2.0238 2.0238 2.0656 2.0656 2.2686 2.2686 2.3630 2.3630 2.8590 2.8590 3.3700 3.3700 3.9197 3.9197 4.0444 4.0444 5.7936 5.7936 6.7445 6.7445 10.6260 10.6260 10.7475 10.7475 11.4850 11.4851 11.5947 11.5947 11.6588 11.9339 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 18809 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9178 -24.9178 -24.9171 -24.9171 -11.0076 -11.0076 -10.5362 -10.5362 -10.3802 -10.3802 -10.3693 -10.3693 -10.3069 -10.3069 -10.2768 -10.2768 -8.5642 -8.5642 -8.5615 -8.5615 -8.3095 -8.3095 -8.3068 -8.3068 -8.2916 -8.2916 -8.2841 -8.2841 -0.9880 -0.9880 -0.6450 -0.6450 -0.5501 -0.5501 -0.3433 -0.3433 -0.1170 -0.1170 -0.0572 -0.0572 0.3299 0.3299 0.6911 0.6911 0.7793 0.7793 1.4767 1.4767 1.5347 1.5347 1.7688 1.7688 1.9337 1.9337 2.0495 2.0495 2.2556 2.2556 2.3236 2.3236 2.3846 2.3846 2.7089 2.7089 3.5387 3.5387 3.7981 3.7981 3.9268 3.9268 6.1156 6.1156 6.5936 6.5936 10.3029 10.3029 10.8339 10.8339 11.0380 11.0380 11.3684 11.3685 11.6843 11.6843 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 0.5742 0.5742 0.0001 0.0001 0.0000 0.0000 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 ( 18803 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9179 -24.9179 -24.9170 -24.9170 -11.0272 -11.0272 -10.5220 -10.5220 -10.3804 -10.3804 -10.3610 -10.3610 -10.3009 -10.3009 -10.2649 -10.2649 -8.5710 -8.5710 -8.5637 -8.5637 -8.3164 -8.3164 -8.3064 -8.3064 -8.2961 -8.2961 -8.2918 -8.2918 -0.8161 -0.8161 -0.7452 -0.7452 -0.6882 -0.6882 -0.2963 -0.2963 -0.1947 -0.1947 -0.1218 -0.1218 0.3605 0.3605 0.5052 0.5052 0.8393 0.8393 1.4699 1.4699 1.7056 1.7056 1.8336 1.8336 1.9636 1.9636 2.0141 2.0141 2.4313 2.4313 2.4471 2.4471 2.4895 2.4895 2.6030 2.6030 3.6347 3.6347 3.6878 3.6878 3.8336 3.8336 6.3980 6.3980 6.4427 6.4427 9.9542 9.9542 10.6458 10.6458 10.9954 10.9954 11.0218 11.0218 11.3174 11.3174 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 0.9998 0.9998 0.0899 0.0899 0.0000 0.0000 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 ( 18796 PWs) bands (ev): -68.0540 -68.0540 -40.6184 -40.6184 -37.4358 -37.4358 -37.4357 -37.4357 -24.9174 -24.9174 -24.9174 -24.9174 -10.9837 -10.9837 -10.5641 -10.5641 -10.3758 -10.3758 -10.3582 -10.3582 -10.3429 -10.3429 -10.2725 -10.2725 -8.5592 -8.5592 -8.5573 -8.5573 -8.3038 -8.3038 -8.3032 -8.3032 -8.2856 -8.2856 -8.2815 -8.2815 -1.0060 -1.0060 -0.7247 -0.7247 -0.3478 -0.3478 -0.3008 -0.3008 -0.2586 -0.2586 0.0067 0.0067 0.6345 0.6345 0.6406 0.6406 0.6727 0.6727 1.5438 1.5438 1.5846 1.5846 1.7536 1.7536 1.8572 1.8572 1.9108 1.9108 2.0435 2.0435 2.1196 2.1196 2.5223 2.5223 2.5536 2.5536 3.6739 3.6739 3.7484 3.7484 4.0045 4.0045 6.0482 6.0482 6.5328 6.5328 11.0978 11.0978 11.1038 11.1038 11.2039 11.2039 11.3971 11.3972 11.7580 11.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 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 3.8021 ev ! total energy = -514.28788842 Ry Harris-Foulkes estimate = -514.28788843 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -244.63680468 Ry hartree contribution = 147.33878057 Ry xc contribution = -107.68936076 Ry ewald contribution = -309.29969325 Ry smearing contrib. (-TS) = -0.00081030 Ry convergence has been achieved in 9 iterations Writing output data file K2RuCl6.save init_run : 2.96s CPU 3.08s WALL ( 1 calls) electrons : 87.21s CPU 87.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.67s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 74.55s CPU 75.17s WALL ( 9 calls) sum_band : 11.35s CPU 11.44s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.23s CPU 1.24s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.19s WALL ( 247 calls) cegterg : 71.76s CPU 72.31s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.08s WALL ( 117 calls) addusdens : 0.50s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 52.52s CPU 53.04s WALL ( 684 calls) s_psi : 2.54s CPU 2.47s WALL ( 684 calls) g_psi : 0.04s CPU 0.06s WALL ( 554 calls) cdiaghg : 12.84s CPU 12.85s WALL ( 671 calls) cegterg:over : 2.31s CPU 2.30s WALL ( 554 calls) cegterg:upda : 1.91s CPU 1.97s WALL ( 554 calls) cegterg:last : 0.60s CPU 0.59s WALL ( 117 calls) cdiaghg:chol : 0.53s CPU 0.59s WALL ( 671 calls) cdiaghg:inve : 0.41s CPU 0.41s WALL ( 671 calls) cdiaghg:para : 0.76s CPU 0.81s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 46.86s CPU 47.32s WALL ( 684 calls) h_psi:vnl : 5.54s CPU 5.61s WALL ( 684 calls) add_vuspsi : 2.89s CPU 2.96s WALL ( 684 calls) General routines calbec : 3.56s CPU 3.59s WALL ( 801 calls) fft : 0.17s CPU 0.17s WALL ( 186 calls) fftw : 53.02s CPU 53.61s WALL ( 141896 calls) Parallel routines fft_scatter : 23.95s CPU 24.33s WALL ( 142082 calls) PWSCF : 1m36.42s CPU 1m52.40s WALL This run was terminated on: 9:30:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=