Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 81 22 3323 3323 476 Max 82 82 23 3330 3330 481 Sum 2941 2941 817 119689 119689 17203 bravais-lattice index = 14 lattice parameter (alat) = 11.5651 a.u. unit-cell volume = 1238.4912 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 11.565123 celldm(2)= 1.000000 celldm(3)= 0.924510 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.924510 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.081654 ) 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 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) Ru 16.00 101.07000 Ru( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4622549 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4622549 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4622549 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4622549 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4622549 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4622549 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4622549 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4622549 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4622549 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4622549 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4622549 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4622549 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 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 0.2704136), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5408271), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2704136), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5408271), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2704136), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5408271), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2704136), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5408271), 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 = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 119689 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 838, 88) NL pseudopotentials 1.74 Mb ( 419, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3325) G-vector shells 0.01 Mb ( 1543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.50 Mb ( 838, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.73 Mb ( 272, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.99841, renormalised to 74.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 10.5 secs total energy = -583.74983211 Ry Harris-Foulkes estimate = -584.89635278 Ry estimated scf accuracy < 1.42502919 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -582.79489195 Ry Harris-Foulkes estimate = -586.49981078 Ry estimated scf accuracy < 12.38376871 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.6 secs total energy = -584.59699636 Ry Harris-Foulkes estimate = -584.62735013 Ry estimated scf accuracy < 0.11654335 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.8 total cpu time spent up to now is 30.0 secs total energy = -584.60627097 Ry Harris-Foulkes estimate = -584.60895958 Ry estimated scf accuracy < 0.00829735 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 6.5 total cpu time spent up to now is 37.2 secs total energy = -584.60807739 Ry Harris-Foulkes estimate = -584.60822106 Ry estimated scf accuracy < 0.00046700 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-07, avg # of iterations = 3.6 total cpu time spent up to now is 43.0 secs total energy = -584.60814335 Ry Harris-Foulkes estimate = -584.60814752 Ry estimated scf accuracy < 0.00001062 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.0 total cpu time spent up to now is 49.3 secs total energy = -584.60814695 Ry Harris-Foulkes estimate = -584.60814763 Ry estimated scf accuracy < 0.00000178 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.8 secs total energy = -584.60814725 Ry Harris-Foulkes estimate = -584.60814725 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 61.7 secs total energy = -584.60814725 Ry Harris-Foulkes estimate = -584.60814726 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 67.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15043 PWs) bands (ev): -66.1292 -66.1292 -66.0927 -66.0927 -38.7934 -38.7934 -38.6786 -38.6786 -35.8065 -35.8065 -35.5708 -35.5708 -35.4114 -35.4114 -35.3542 -35.3542 -10.6992 -10.6992 -9.7788 -9.7788 -9.7781 -9.7781 -9.6169 -9.6169 -9.5222 -9.5222 -9.4917 -9.4917 -1.0978 -1.0978 -0.3670 -0.3670 -0.3541 -0.3541 -0.3451 -0.3451 0.5909 0.5909 0.6229 0.6229 1.3260 1.3260 1.7294 1.7294 1.7571 1.7571 1.8025 1.8025 1.8480 1.8480 1.8611 1.8611 1.9494 1.9494 2.3368 2.3368 3.2216 3.2216 3.3955 3.3955 3.4219 3.4219 3.5735 3.5735 3.6068 3.6068 4.6309 4.6309 4.6489 4.6489 5.7115 5.7115 5.8067 5.8067 6.4369 6.4369 6.9760 6.9760 7.0662 7.0662 8.1055 8.1055 8.1309 8.1309 11.1533 11.1533 12.4115 12.4115 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 0.1039 0.1039 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 0.0000 0.2704 ( 15012 PWs) bands (ev): -66.1238 -66.1238 -66.0981 -66.0981 -38.7752 -38.7752 -38.6939 -38.6939 -35.7747 -35.7747 -35.6080 -35.6080 -35.4030 -35.4030 -35.3627 -35.3627 -10.5565 -10.5565 -9.7965 -9.7965 -9.7386 -9.7386 -9.7349 -9.7349 -9.5582 -9.5582 -9.5323 -9.5323 -0.7703 -0.7703 -0.1233 -0.1233 -0.1208 -0.1208 0.0597 0.0597 0.5853 0.5853 0.6079 0.6079 0.9414 0.9414 1.1319 1.1319 1.1341 1.1341 1.3597 1.3597 1.3710 1.3710 2.3987 2.3987 2.4617 2.4617 2.6038 2.6038 2.6337 2.6337 3.2094 3.2094 3.5211 3.5211 3.6065 3.6065 3.9934 3.9934 4.8388 4.8388 4.9094 4.9094 5.5950 5.5950 5.6677 5.6677 5.8840 5.8840 7.3026 7.3026 7.3507 7.3507 8.1106 8.1106 8.1353 8.1353 11.8024 11.8024 12.5796 12.5796 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 0.9984 0.9984 0.7445 0.7445 0.0000 0.0000 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 0.0000-0.5408 ( 14994 PWs) bands (ev): -66.1110 -66.1110 -66.1110 -66.1110 -38.7331 -38.7331 -38.7331 -38.7331 -35.6940 -35.6940 -35.6940 -35.6940 -35.3829 -35.3829 -35.3829 -35.3829 -10.1935 -10.1935 -10.1935 -10.1935 -9.6475 -9.6475 -9.6475 -9.6475 -9.6323 -9.6323 -9.6323 -9.6323 0.0579 0.0579 0.0579 0.0579 0.5120 0.5120 0.5120 0.5120 0.5136 0.5136 0.5136 0.5136 0.7204 0.7204 0.7204 0.7204 0.7323 0.7323 0.7323 0.7323 1.1323 1.1323 1.1323 1.1323 2.8127 2.8127 2.8127 2.8127 3.2591 3.2591 3.2591 3.2591 3.3127 3.3127 3.3127 3.3127 4.7986 4.7986 4.7986 4.7986 5.2383 5.2383 5.2383 5.2383 5.3537 5.3537 5.3537 5.3537 7.9072 7.9072 7.9072 7.9072 7.9116 7.9116 7.9116 7.9116 12.7740 12.7740 12.7740 12.7740 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 k = 0.0000 0.2887-0.0000 ( 14991 PWs) bands (ev): -66.1292 -66.1292 -66.0927 -66.0927 -38.7934 -38.7934 -38.6786 -38.6786 -35.8065 -35.8065 -35.5708 -35.5708 -35.4113 -35.4113 -35.3542 -35.3542 -10.6191 -10.6191 -9.7874 -9.7874 -9.7870 -9.7870 -9.6148 -9.6148 -9.5809 -9.5809 -9.5330 -9.5330 -0.9885 -0.9885 -0.3310 -0.3310 -0.2407 -0.2407 -0.1437 -0.1437 0.6184 0.6184 0.6847 0.6847 1.1534 1.1534 1.4894 1.4894 1.5356 1.5356 1.6298 1.6298 1.8014 1.8014 1.9007 1.9007 2.0989 2.0989 2.6760 2.6760 2.8767 2.8767 3.2998 3.2998 3.3899 3.3899 3.4306 3.4306 3.7139 3.7139 4.6303 4.6303 4.6553 4.6553 5.5766 5.5766 5.7901 5.7901 6.4774 6.4774 7.0728 7.0728 7.2590 7.2590 8.1654 8.1654 8.2854 8.2854 11.9072 11.9072 12.8256 12.8257 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 0.9996 0.9996 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2704 ( 14962 PWs) bands (ev): -66.1238 -66.1238 -66.0981 -66.0981 -38.7751 -38.7751 -38.6939 -38.6939 -35.7746 -35.7746 -35.6080 -35.6080 -35.4030 -35.4030 -35.3626 -35.3626 -10.4811 -10.4811 -9.7914 -9.7914 -9.7501 -9.7501 -9.7126 -9.7126 -9.6348 -9.6348 -9.5725 -9.5725 -0.6925 -0.6925 -0.1246 -0.1246 -0.0380 -0.0380 0.2161 0.2161 0.5755 0.5755 0.5938 0.5938 0.6587 0.6587 0.9725 0.9725 1.1060 1.1060 1.4507 1.4507 1.6195 1.6195 2.3533 2.3533 2.4074 2.4074 2.4947 2.4947 2.8370 2.8370 3.1495 3.1495 3.3382 3.3382 3.5993 3.5993 4.1317 4.1317 4.8488 4.8488 4.9371 4.9371 5.4848 5.4848 5.6476 5.6476 5.9518 5.9518 7.2527 7.2527 7.3019 7.3019 8.0851 8.0851 8.1345 8.1345 12.4776 12.4776 12.8200 12.8200 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 0.9274 0.9274 0.0000 0.0000 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 0.2887-0.5408 ( 14974 PWs) bands (ev): -66.1110 -66.1110 -66.1110 -66.1110 -38.7331 -38.7331 -38.7331 -38.7331 -35.6940 -35.6940 -35.6940 -35.6940 -35.3828 -35.3828 -35.3828 -35.3828 -10.1333 -10.1333 -10.1332 -10.1332 -9.6916 -9.6916 -9.6894 -9.6894 -9.6583 -9.6583 -9.6562 -9.6562 -0.0113 -0.0113 -0.0112 -0.0112 0.3231 0.3231 0.3273 0.3273 0.4656 0.4656 0.4695 0.4695 0.7600 0.7600 0.7603 0.7603 0.9631 0.9631 0.9638 0.9638 1.2060 1.2060 1.2065 1.2065 3.0144 3.0144 3.0404 3.0404 3.1139 3.1139 3.1472 3.1472 3.3069 3.3069 3.3116 3.3116 4.8639 4.8639 4.8790 4.8790 5.1963 5.1963 5.2302 5.2302 5.3613 5.3613 5.3831 5.3831 7.6195 7.6195 7.6197 7.6197 7.8191 7.8191 7.8200 7.8200 13.0278 13.0278 13.0460 13.0460 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 k = 0.0000-0.5774 0.0000 ( 14928 PWs) bands (ev): -66.1292 -66.1292 -66.0927 -66.0927 -38.7934 -38.7934 -38.6785 -38.6785 -35.8065 -35.8065 -35.5707 -35.5707 -35.4113 -35.4113 -35.3541 -35.3541 -10.5195 -10.5195 -9.7836 -9.7836 -9.7774 -9.7774 -9.7558 -9.7558 -9.5936 -9.5936 -9.5273 -9.5273 -0.9040 -0.9040 -0.2274 -0.2274 -0.0943 -0.0943 0.1228 0.1228 0.6671 0.6671 0.7726 0.7726 1.0833 1.0833 1.2028 1.2028 1.3175 1.3175 1.4533 1.4533 1.6955 1.6955 1.8282 1.8282 2.0803 2.0803 2.5668 2.5668 3.1646 3.1646 3.1989 3.1989 3.2605 3.2605 3.3365 3.3365 3.9288 3.9288 4.6278 4.6278 4.6584 4.6584 5.3430 5.3430 5.7693 5.7693 6.5060 6.5060 7.1441 7.1441 7.4821 7.4821 8.1787 8.1787 8.5661 8.5661 13.2313 13.2315 13.4182 13.4182 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 0.0017 0.0017 0.0000 0.0000 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 0.2704 ( 14944 PWs) bands (ev): -66.1238 -66.1238 -66.0981 -66.0981 -38.7751 -38.7751 -38.6939 -38.6939 -35.7746 -35.7746 -35.6080 -35.6080 -35.4030 -35.4030 -35.3625 -35.3625 -10.3859 -10.3859 -9.7761 -9.7761 -9.7560 -9.7560 -9.7473 -9.7473 -9.6937 -9.6937 -9.6088 -9.6088 -0.6212 -0.6212 -0.0211 -0.0211 0.1579 0.1579 0.1992 0.1992 0.4346 0.4346 0.4724 0.4724 0.7634 0.7634 0.9144 0.9144 0.9759 0.9759 1.4208 1.4208 1.8752 1.8752 2.2248 2.2248 2.2608 2.2608 2.4475 2.4475 2.7621 2.7621 3.2666 3.2666 3.2926 3.2926 3.7918 3.7918 4.1532 4.1532 4.8373 4.8373 4.9667 4.9667 5.2989 5.2989 5.6443 5.6443 5.9841 5.9841 7.2735 7.2735 7.3199 7.3199 8.0732 8.0732 8.1070 8.1070 12.3643 12.3643 13.3025 13.3025 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 0.9419 0.9419 0.0000 0.0000 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 = 0.0000-0.5774-0.5408 ( 14956 PWs) bands (ev): -66.1110 -66.1110 -66.1110 -66.1110 -38.7331 -38.7331 -38.7331 -38.7331 -35.6940 -35.6940 -35.6940 -35.6940 -35.3828 -35.3828 -35.3828 -35.3828 -10.0511 -10.0511 -10.0511 -10.0511 -9.7616 -9.7616 -9.7616 -9.7616 -9.6762 -9.6762 -9.6762 -9.6762 0.0088 0.0088 0.0088 0.0088 0.1405 0.1405 0.1405 0.1405 0.4437 0.4437 0.4437 0.4437 0.7648 0.7648 0.7648 0.7648 1.1561 1.1561 1.1561 1.1561 1.2405 1.2405 1.2405 1.2405 2.9618 2.9618 2.9618 2.9618 3.1390 3.1390 3.1390 3.1390 3.5054 3.5054 3.5054 3.5054 4.9518 4.9518 4.9518 4.9518 5.1671 5.1671 5.1671 5.1671 5.3509 5.3509 5.3509 5.3509 7.3897 7.3897 7.3897 7.3897 7.7105 7.7105 7.7105 7.7105 12.5349 12.5349 12.5349 12.5350 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 k = 0.2500 0.4330-0.0000 ( 14954 PWs) bands (ev): -66.1292 -66.1292 -66.0927 -66.0927 -38.7934 -38.7934 -38.6786 -38.6786 -35.8064 -35.8064 -35.5707 -35.5707 -35.4113 -35.4113 -35.3541 -35.3541 -10.5202 -10.5202 -9.8032 -9.8032 -9.7875 -9.7875 -9.7049 -9.7049 -9.6063 -9.6063 -9.5353 -9.5353 -0.8435 -0.8435 -0.2440 -0.2440 -0.0878 -0.0878 0.0203 0.0203 0.6502 0.6502 0.7433 0.7433 1.0847 1.0847 1.2576 1.2576 1.2970 1.2970 1.4230 1.4230 1.6428 1.6428 2.0704 2.0704 2.1393 2.1393 2.6367 2.6367 2.9289 2.9289 3.1520 3.1520 3.2748 3.2748 3.3103 3.3103 3.9404 3.9404 4.6301 4.6301 4.6588 4.6588 5.4712 5.4712 5.6856 5.6856 6.5242 6.5242 7.2150 7.2150 7.4021 7.4021 8.3343 8.3343 8.4428 8.4428 12.8264 12.8264 13.4119 13.4120 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 0.4385 0.4385 0.0000 0.0000 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 0.4330 0.2704 ( 14960 PWs) bands (ev): -66.1238 -66.1238 -66.0981 -66.0981 -38.7751 -38.7751 -38.6939 -38.6939 -35.7746 -35.7746 -35.6080 -35.6080 -35.4030 -35.4030 -35.3626 -35.3626 -10.3873 -10.3873 -9.7801 -9.7801 -9.7705 -9.7705 -9.7128 -9.7128 -9.6852 -9.6852 -9.6321 -9.6321 -0.5699 -0.5699 -0.0881 -0.0881 0.0957 0.0957 0.2447 0.2447 0.4925 0.4925 0.6099 0.6099 0.6558 0.6558 0.7116 0.7116 1.0431 1.0431 1.5860 1.5860 1.7465 1.7465 2.2610 2.2610 2.2906 2.2906 2.3907 2.3907 2.9150 2.9150 3.1231 3.1231 3.2834 3.2834 3.8031 3.8031 4.1641 4.1641 4.8560 4.8560 4.9482 4.9482 5.3926 5.3926 5.5769 5.5769 5.9920 5.9920 7.2242 7.2242 7.2851 7.2851 8.0848 8.0848 8.1948 8.1948 12.5316 12.5316 13.0061 13.0061 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 0.9996 0.9996 0.0000 0.0000 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 0.4330-0.5408 ( 14972 PWs) bands (ev): -66.1110 -66.1110 -66.1110 -66.1110 -38.7331 -38.7331 -38.7331 -38.7331 -35.6940 -35.6940 -35.6940 -35.6940 -35.3828 -35.3828 -35.3828 -35.3828 -10.0546 -10.0546 -10.0546 -10.0546 -9.7359 -9.7359 -9.7359 -9.7359 -9.6985 -9.6985 -9.6985 -9.6985 0.0276 0.0276 0.0276 0.0276 0.2375 0.2375 0.2375 0.2375 0.2709 0.2709 0.2709 0.2709 0.8989 0.8989 0.8989 0.8989 1.0588 1.0588 1.0588 1.0588 1.2472 1.2472 1.2472 1.2472 3.0065 3.0065 3.0065 3.0065 3.1040 3.1040 3.1040 3.1040 3.5050 3.5050 3.5050 3.5050 4.9758 4.9758 4.9758 4.9758 5.1622 5.1622 5.1622 5.1622 5.3353 5.3353 5.3353 5.3353 7.4581 7.4581 7.4581 7.4581 7.6519 7.6519 7.6519 7.6519 12.7682 12.7682 12.7682 12.7682 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 the Fermi energy is 5.6822 ev ! total energy = -584.60814725 Ry Harris-Foulkes estimate = -584.60814726 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -387.68380543 Ry hartree contribution = 217.55909572 Ry xc contribution = -105.31079144 Ry ewald contribution = -309.17232772 Ry smearing contrib. (-TS) = -0.00031839 Ry convergence has been achieved in 10 iterations Writing output data file RuCl3.save init_run : 1.85s CPU 2.03s WALL ( 1 calls) electrons : 62.80s CPU 64.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.66s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.66s CPU 54.45s WALL ( 10 calls) sum_band : 7.92s CPU 8.01s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.18s CPU 1.21s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 252 calls) cegterg : 49.58s CPU 49.93s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.83s WALL ( 120 calls) addusdens : 0.46s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 33.88s CPU 34.12s WALL ( 542 calls) s_psi : 3.18s CPU 3.12s WALL ( 542 calls) g_psi : 0.07s CPU 0.09s WALL ( 410 calls) cdiaghg : 6.69s CPU 6.70s WALL ( 530 calls) cegterg:over : 2.37s CPU 2.42s WALL ( 410 calls) cegterg:upda : 2.08s CPU 2.17s WALL ( 410 calls) cegterg:last : 0.72s CPU 0.73s WALL ( 120 calls) cdiaghg:chol : 0.42s CPU 0.40s WALL ( 530 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 530 calls) cdiaghg:para : 0.50s CPU 0.50s WALL ( 1060 calls) Called by h_psi: h_psi:vloc : 27.84s CPU 28.08s WALL ( 542 calls) h_psi:vnl : 5.88s CPU 5.87s WALL ( 542 calls) add_vuspsi : 3.09s CPU 3.11s WALL ( 542 calls) General routines calbec : 3.74s CPU 3.71s WALL ( 662 calls) fft : 0.07s CPU 0.08s WALL ( 205 calls) fftw : 31.10s CPU 31.30s WALL ( 137196 calls) Parallel routines fft_scatter : 9.20s CPU 9.41s WALL ( 137401 calls) PWSCF : 1m 7.91s CPU 1m11.41s WALL This run was terminated on: 17: 0:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=