Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:27:20 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 42 12 4668 1154 174 Max 109 43 13 4672 1177 178 Sum 3889 1531 433 168125 41951 6321 bravais-lattice index = 14 lattice parameter (alat) = 11.5500 a.u. unit-cell volume = 1140.5045 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 11.550005 celldm(2)= 1.000000 celldm(3)= 0.854712 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 0.854712 ) 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 1.169985 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2339969), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4679939), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2339969), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4679939), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2339969), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4679939), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2339969), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4679939), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2339969), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4679939), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2339969), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4679939), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2339969), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4679939), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 168125 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 41951 G-vectors FFT dimensions: ( 48, 48, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 296, 64) NL pseudopotentials 0.37 Mb ( 148, 164) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 4672) G-vector shells 0.02 Mb ( 2085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 296, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.32 Mb ( 164, 2, 64) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 53.97668, renormalised to 54.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.3 total cpu time spent up to now is 11.2 secs total energy = -356.13691667 Ry Harris-Foulkes estimate = -356.37004780 Ry estimated scf accuracy < 0.31180981 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.5 secs total energy = -356.19353606 Ry Harris-Foulkes estimate = -356.43458212 Ry estimated scf accuracy < 0.49823747 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 2.2 total cpu time spent up to now is 18.9 secs total energy = -356.28991972 Ry Harris-Foulkes estimate = -356.29190856 Ry estimated scf accuracy < 0.00403368 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 5.2 total cpu time spent up to now is 24.3 secs total energy = -356.29418577 Ry Harris-Foulkes estimate = -356.29462067 Ry estimated scf accuracy < 0.00116620 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 4.3 total cpu time spent up to now is 27.6 secs total energy = -356.29422961 Ry Harris-Foulkes estimate = -356.29428851 Ry estimated scf accuracy < 0.00014105 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.1 total cpu time spent up to now is 31.7 secs total energy = -356.29428396 Ry Harris-Foulkes estimate = -356.29428418 Ry estimated scf accuracy < 0.00000183 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 3.1 total cpu time spent up to now is 35.5 secs total energy = -356.29428469 Ry Harris-Foulkes estimate = -356.29428469 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.7 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5211 PWs) bands (ev): -19.9835 -19.9835 -7.1200 -7.1200 -5.9898 -5.9898 -4.6899 -4.6899 -3.8368 -3.8368 -3.8068 -3.8068 0.3124 0.3124 0.5164 0.5164 0.7499 0.7499 1.8527 1.8527 2.1148 2.1148 2.2058 2.2058 2.4809 2.4809 3.1254 3.1254 3.4035 3.4035 3.7506 3.7506 3.9584 3.9584 4.0350 4.0350 4.2301 4.2301 4.3486 4.3486 4.4445 4.4445 4.4963 4.4963 4.6209 4.6209 4.7599 4.7599 5.2825 5.2825 6.3385 6.3385 6.5100 6.5100 8.1544 8.1544 9.4320 9.4320 9.8116 9.8116 10.0793 10.0793 10.8288 10.8288 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 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 0.2340 ( 5228 PWs) bands (ev): -19.9832 -19.9832 -7.0585 -7.0585 -6.0615 -6.0615 -4.6947 -4.6947 -3.8372 -3.8372 -3.8198 -3.8198 0.3724 0.3724 0.5758 0.5758 0.8219 0.8219 1.9526 1.9526 2.1174 2.1174 2.2212 2.2212 2.4996 2.4996 3.1505 3.1505 3.2657 3.2657 3.6307 3.6307 3.9185 3.9185 4.0102 4.0102 4.0702 4.0702 4.1994 4.1994 4.3525 4.3525 4.3948 4.3948 4.6286 4.6286 4.7311 4.7311 5.2825 5.2825 6.5368 6.5368 6.6569 6.6569 8.2842 8.2842 9.3083 9.3083 9.5329 9.5329 10.4147 10.4147 10.6180 10.6180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4680 ( 5252 PWs) bands (ev): -19.9827 -19.9827 -6.9355 -6.9355 -6.2002 -6.2002 -4.7026 -4.7026 -3.8402 -3.8402 -3.8378 -3.8378 0.4249 0.4249 0.6759 0.6759 0.9465 0.9465 2.1219 2.1219 2.2515 2.2515 2.3021 2.3021 2.5451 2.5451 3.1117 3.1117 3.2504 3.2504 3.4830 3.4830 3.6812 3.6812 3.7948 3.7948 3.9632 3.9632 4.0360 4.0360 4.1025 4.1025 4.1100 4.1100 4.6022 4.6022 4.6277 4.6277 5.2829 5.2829 6.8678 6.8678 6.9583 6.9583 8.7309 8.7309 8.9681 8.9681 9.3953 9.3953 10.1482 10.1482 10.2612 10.2612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5253 PWs) bands (ev): -19.9834 -19.9834 -7.0465 -7.0465 -6.0990 -6.0990 -4.6885 -4.6885 -3.8345 -3.8345 -3.8092 -3.8092 0.4620 0.4620 0.6596 0.6596 0.9237 0.9237 1.9303 1.9303 2.1163 2.1163 2.2344 2.2344 2.5316 2.5316 3.0148 3.0148 3.2005 3.2005 3.4039 3.4039 3.7819 3.7819 3.8419 3.8419 4.0416 4.0416 4.1589 4.1589 4.4562 4.4562 4.6512 4.6512 4.8700 4.8700 5.0765 5.0765 5.3262 5.3262 5.8777 5.8777 6.3000 6.3000 8.5311 8.5311 9.4564 9.4564 9.6923 9.6923 10.2098 10.2098 10.9881 10.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2340 ( 5235 PWs) bands (ev): -19.9831 -19.9831 -6.9908 -6.9908 -6.1535 -6.1535 -4.6925 -4.6925 -3.8356 -3.8356 -3.8194 -3.8194 0.4948 0.4948 0.6971 0.6971 0.9669 0.9669 1.9982 1.9982 2.1359 2.1359 2.2556 2.2556 2.5339 2.5339 2.8715 2.8715 3.1650 3.1650 3.4342 3.4342 3.6453 3.6453 3.8894 3.8894 4.0123 4.0123 4.1634 4.1634 4.3777 4.3777 4.5384 4.5384 4.8467 4.8467 4.9314 4.9314 5.1974 5.1974 6.1651 6.1651 6.3177 6.3177 8.7119 8.7119 9.1825 9.1825 10.1529 10.1529 10.3487 10.3487 10.5448 10.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4680 ( 5233 PWs) bands (ev): -19.9826 -19.9826 -6.8755 -6.8755 -6.2712 -6.2712 -4.6959 -4.6959 -3.8436 -3.8436 -3.8227 -3.8227 0.5220 0.5220 0.7330 0.7330 1.0214 1.0214 2.0588 2.0588 2.2754 2.2754 2.2946 2.2946 2.5715 2.5715 2.8605 2.8605 3.1103 3.1103 3.3234 3.3234 3.5292 3.5292 3.8591 3.8591 3.9932 3.9932 4.0644 4.0644 4.2343 4.2343 4.4040 4.4040 4.6799 4.6799 4.7433 4.7433 5.0661 5.0661 6.4406 6.4406 6.5832 6.5832 8.6155 8.6155 9.7263 9.7263 10.0501 10.0501 10.1279 10.1279 10.3024 10.3024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5236 PWs) bands (ev): -19.9832 -19.9832 -6.8671 -6.8671 -6.3410 -6.3410 -4.6820 -4.6820 -3.8364 -3.8364 -3.7965 -3.7965 0.7221 0.7221 1.0090 1.0090 1.3232 1.3232 1.8066 1.8066 2.1210 2.1210 2.2711 2.2711 2.4565 2.4565 2.6080 2.6080 3.0895 3.0895 3.3463 3.3463 3.4864 3.4864 3.7895 3.7895 3.9034 3.9034 4.0377 4.0377 4.3262 4.3262 4.4415 4.4415 4.6992 4.6992 5.2296 5.2296 5.5978 5.5978 5.7898 5.7898 6.1224 6.1224 8.4118 8.4118 9.4904 9.4904 9.8373 9.8373 10.4058 10.4058 11.5019 11.5020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2340 ( 5245 PWs) bands (ev): -19.9829 -19.9829 -6.8280 -6.8280 -6.3593 -6.3593 -4.6864 -4.6864 -3.8415 -3.8415 -3.8029 -3.8029 0.7341 0.7341 1.0042 1.0042 1.2225 1.2225 1.8112 1.8112 2.1978 2.1978 2.2903 2.2903 2.4405 2.4405 2.6086 2.6086 3.1129 3.1129 3.3082 3.3082 3.4122 3.4122 3.8154 3.8154 3.9289 3.9289 4.0881 4.0881 4.2376 4.2376 4.4594 4.4594 4.6562 4.6562 5.1670 5.1670 5.3717 5.3717 5.8320 5.8320 6.1751 6.1751 8.7553 8.7553 9.7309 9.7309 9.9916 9.9916 10.1643 10.1643 11.4869 11.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4680 ( 5252 PWs) bands (ev): -19.9824 -19.9824 -6.7372 -6.7372 -6.4230 -6.4230 -4.6889 -4.6889 -3.8507 -3.8507 -3.8015 -3.8015 0.6541 0.6541 0.9732 0.9732 1.1845 1.1845 1.8063 1.8063 2.2439 2.2439 2.3433 2.3433 2.3947 2.3947 2.6474 2.6474 3.1518 3.1518 3.2946 3.2946 3.3975 3.3975 3.8715 3.8715 3.9399 3.9399 4.0926 4.0926 4.1841 4.1841 4.3565 4.3565 4.6497 4.6497 4.9437 4.9437 5.1636 5.1636 5.9521 5.9521 6.3461 6.3461 8.7520 8.7520 9.8282 9.8282 10.0726 10.0726 10.6037 10.6037 11.5280 11.5280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5252 PWs) bands (ev): -19.9832 -19.9832 -6.9100 -6.9100 -6.2881 -6.2881 -4.6815 -4.6815 -3.8273 -3.8273 -3.8062 -3.8062 0.6712 0.6712 0.9092 0.9092 1.2042 1.2042 1.9035 1.9035 2.1101 2.1101 2.2768 2.2768 2.5091 2.5091 2.6747 2.6747 3.0439 3.0439 3.3109 3.3109 3.5916 3.5916 3.8234 3.8234 3.9360 3.9360 4.0028 4.0028 4.3433 4.3433 4.5334 4.5334 4.9626 4.9626 5.2620 5.2620 5.3935 5.3935 5.7403 5.7403 5.9790 5.9790 8.9239 8.9239 9.1623 9.1623 9.7063 9.7063 10.6054 10.6054 10.8729 10.8730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2340 ( 5247 PWs) bands (ev): -19.9829 -19.9829 -6.8630 -6.8630 -6.3203 -6.3203 -4.6842 -4.6842 -3.8327 -3.8327 -3.8084 -3.8084 0.6554 0.6554 0.9173 0.9173 1.1810 1.1810 1.9005 1.9005 2.1376 2.1376 2.3059 2.3059 2.4750 2.4750 2.6252 2.6252 3.0734 3.0734 3.3649 3.3649 3.5330 3.5330 3.8248 3.8248 3.9553 3.9553 4.0130 4.0130 4.3487 4.3487 4.5017 4.5017 4.8224 4.8224 5.1135 5.1135 5.2944 5.2944 5.7612 5.7612 6.1329 6.1329 9.1387 9.1387 9.4013 9.4013 9.8884 9.8884 10.3784 10.3784 10.6787 10.6788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4680 ( 5240 PWs) bands (ev): -19.9825 -19.9825 -6.7684 -6.7684 -6.3910 -6.3910 -4.6886 -4.6886 -3.8452 -3.8452 -3.8077 -3.8077 0.6441 0.6441 0.8660 0.8660 1.1704 1.1704 1.8988 1.8988 2.1871 2.1871 2.3595 2.3595 2.4642 2.4642 2.6324 2.6324 3.1344 3.1344 3.3097 3.3097 3.4508 3.4508 3.7904 3.7904 3.9961 3.9961 4.0410 4.0410 4.3198 4.3198 4.3943 4.3943 4.6766 4.6766 4.9547 4.9547 5.1282 5.1282 5.9763 5.9763 6.2304 6.2304 9.1349 9.1349 9.4046 9.4046 10.3061 10.3061 10.4657 10.4657 11.0496 11.0496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5220 PWs) bands (ev): -19.9831 -19.9831 -6.7426 -6.7426 -6.4913 -6.4913 -4.6743 -4.6743 -3.8224 -3.8224 -3.7983 -3.7983 0.8233 0.8233 1.1788 1.1788 1.3952 1.3952 1.7667 1.7667 2.0436 2.0436 2.1587 2.1587 2.4280 2.4280 2.6172 2.6172 3.0975 3.0975 3.2169 3.2169 3.4693 3.4693 3.8721 3.8721 3.9141 3.9141 4.1292 4.1292 4.2028 4.2028 4.3895 4.3895 4.6878 4.6878 5.2515 5.2515 5.5187 5.5187 5.7578 5.7578 5.9321 5.9321 8.8609 8.8609 9.2708 9.2708 9.5901 9.5901 10.5753 10.5753 11.5099 11.5099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2340 ( 5247 PWs) bands (ev): -19.9828 -19.9828 -6.7114 -6.7114 -6.4959 -6.4959 -4.6789 -4.6789 -3.8303 -3.8303 -3.8017 -3.8017 0.8200 0.8200 1.1398 1.1398 1.2694 1.2694 1.7730 1.7730 2.0858 2.0858 2.1434 2.1434 2.4746 2.4746 2.6171 2.6171 3.1297 3.1297 3.2805 3.2805 3.4553 3.4553 3.8080 3.8080 3.9324 3.9324 4.0952 4.0952 4.2329 4.2329 4.3776 4.3776 4.6463 4.6463 5.1536 5.1536 5.4497 5.4497 5.7226 5.7226 5.9576 5.9576 9.1651 9.1651 9.6081 9.6081 9.9418 9.9418 10.3658 10.3658 11.2097 11.2097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4680 ( 5256 PWs) bands (ev): -19.9824 -19.9824 -6.6497 -6.6497 -6.5141 -6.5141 -4.6866 -4.6866 -3.8446 -3.8446 -3.8055 -3.8055 0.7455 0.7455 1.0516 1.0516 1.2440 1.2440 1.7704 1.7704 2.0796 2.0796 2.1682 2.1682 2.4905 2.4905 2.6383 2.6383 3.2244 3.2244 3.2965 3.2965 3.4593 3.4593 3.6569 3.6569 3.9879 3.9879 4.0933 4.0933 4.1960 4.1960 4.3792 4.3792 4.5916 4.5916 4.9956 4.9956 5.3295 5.3295 5.7984 5.7984 6.0617 6.0617 9.3075 9.3075 9.7700 9.7700 9.9880 9.9880 10.7845 10.7845 11.5850 11.5850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2340 ( 5235 PWs) bands (ev): -19.9831 -19.9831 -6.9877 -6.9877 -6.1612 -6.1612 -4.6892 -4.6892 -3.8337 -3.8337 -3.8148 -3.8148 0.4496 0.4496 0.7163 0.7163 0.9740 0.9740 1.9973 1.9973 2.1244 2.1244 2.2541 2.2541 2.5428 2.5428 2.8784 2.8784 3.0948 3.0948 3.4604 3.4604 3.7594 3.7594 3.8745 3.8745 4.0039 4.0039 4.1674 4.1674 4.4340 4.4340 4.6122 4.6122 4.7426 4.7426 4.8840 4.8840 5.2195 5.2195 5.9081 5.9081 6.5960 6.5960 8.7785 8.7785 9.3733 9.3733 9.7517 9.7517 9.8654 9.8654 10.8327 10.8328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4680 ( 5233 PWs) bands (ev): -19.9826 -19.9826 -6.8725 -6.8725 -6.2769 -6.2769 -4.6940 -4.6940 -3.8431 -3.8431 -3.8194 -3.8194 0.4915 0.4915 0.7526 0.7526 1.0226 1.0226 2.0698 2.0698 2.2384 2.2384 2.3153 2.3153 2.5755 2.5755 2.7931 2.7931 3.1359 3.1359 3.3245 3.3245 3.6069 3.6069 3.8352 3.8352 3.9706 3.9706 4.1278 4.1278 4.2310 4.2310 4.4357 4.4357 4.6813 4.6813 4.7037 4.7037 5.0871 5.0871 6.2222 6.2222 6.7266 6.7266 9.0842 9.0842 9.2767 9.2767 9.6677 9.6677 10.0169 10.0169 10.6016 10.6016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2340 ( 5245 PWs) bands (ev): -19.9829 -19.9829 -6.8171 -6.8171 -6.3769 -6.3769 -4.6816 -4.6816 -3.8397 -3.8397 -3.7944 -3.7944 0.6479 0.6479 1.0104 1.0104 1.3039 1.3039 1.7786 1.7786 2.1464 2.1464 2.3133 2.3133 2.4005 2.4005 2.6206 2.6206 3.1008 3.1008 3.4234 3.4234 3.5017 3.5017 3.8565 3.8565 3.9007 3.9007 3.9964 3.9964 4.2907 4.2907 4.4022 4.4022 4.6603 4.6603 5.1579 5.1579 5.3721 5.3721 5.7351 5.7351 6.3233 6.3233 8.8931 8.8931 9.4341 9.4341 9.8306 9.8306 10.0873 10.0873 11.3164 11.3165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4680 ( 5252 PWs) bands (ev): -19.9824 -19.9824 -6.7260 -6.7260 -6.4384 -6.4384 -4.6860 -4.6860 -3.8497 -3.8497 -3.7960 -3.7960 0.5908 0.5908 1.0258 1.0258 1.1929 1.1929 1.8031 1.8031 2.2058 2.2058 2.3191 2.3191 2.4084 2.4084 2.6399 2.6399 3.1367 3.1367 3.3276 3.3276 3.4663 3.4663 3.8747 3.8747 3.9330 3.9330 4.0569 4.0569 4.1851 4.1851 4.3914 4.3914 4.6624 4.6624 4.9586 4.9586 5.2815 5.2815 5.7136 5.7136 6.4114 6.4114 8.9521 8.9521 9.6771 9.6771 9.9016 9.9016 10.3334 10.3334 11.6860 11.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7477 ev ! total energy = -356.29428472 Ry Harris-Foulkes estimate = -356.29428472 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.75038952 Ry hartree contribution = 72.40416103 Ry xc contribution = -127.59388883 Ry ewald contribution = -232.35416740 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbAu3Se2.save init_run : 1.64s CPU 1.76s WALL ( 1 calls) electrons : 33.71s CPU 35.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.09s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 27.58s CPU 27.88s WALL ( 9 calls) sum_band : 4.87s CPU 5.64s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.24s CPU 1.99s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 361 calls) cegterg : 26.48s CPU 26.69s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.77s WALL ( 171 calls) addusdens : 0.90s CPU 1.63s WALL ( 9 calls) Called by *egterg: h_psi : 17.87s CPU 18.04s WALL ( 785 calls) s_psi : 0.99s CPU 1.07s WALL ( 785 calls) g_psi : 0.04s CPU 0.04s WALL ( 595 calls) cdiaghg : 5.68s CPU 5.74s WALL ( 747 calls) cegterg:over : 0.99s CPU 0.98s WALL ( 595 calls) cegterg:upda : 0.73s CPU 0.74s WALL ( 595 calls) cegterg:last : 0.36s CPU 0.33s WALL ( 190 calls) cdiaghg:chol : 0.37s CPU 0.34s WALL ( 747 calls) cdiaghg:inve : 0.19s CPU 0.21s WALL ( 747 calls) cdiaghg:para : 0.43s CPU 0.37s WALL ( 1494 calls) Called by h_psi: h_psi:vloc : 15.42s CPU 15.56s WALL ( 785 calls) h_psi:vnl : 2.38s CPU 2.42s WALL ( 785 calls) add_vuspsi : 1.24s CPU 1.24s WALL ( 785 calls) General routines calbec : 1.50s CPU 1.53s WALL ( 956 calls) fft : 0.18s CPU 0.15s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 16.49s CPU 16.59s WALL ( 157400 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 5.76s CPU 5.77s WALL ( 157745 calls) PWSCF : 38.72s CPU 41.59s WALL This run was terminated on: 13:28: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=