Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:22:38 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 85 32 9 3719 854 134 Max 86 33 11 3723 874 137 Sum 3067 1159 337 133967 31187 4869 bravais-lattice index = 14 lattice parameter (alat) = 10.1456 a.u. unit-cell volume = 880.0885 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.145561 celldm(2)= 1.000000 celldm(3)= 0.973122 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 0.973122 ) 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 1.027620 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 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= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2055240), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4110479), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.2055240), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.4110479), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.2055240), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.4110479), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.2055240), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.4110479), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.2055240), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.4110479), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.2055240), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.4110479), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.2055240), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.4110479), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.2055240), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.4110479), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.2055240), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.4110479), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.2055240), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.4110479), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 133967 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 31187 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 238, 44) NL pseudopotentials 0.24 Mb ( 119, 130) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3723) G-vector shells 0.01 Mb ( 1811) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 238, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 130, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.95405, renormalised to 36.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 8.0 secs total energy = -207.93237113 Ry Harris-Foulkes estimate = -208.72305006 Ry estimated scf accuracy < 1.01876225 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 4.6 total cpu time spent up to now is 11.7 secs total energy = -207.99716886 Ry Harris-Foulkes estimate = -208.82141667 Ry estimated scf accuracy < 1.79099904 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 2.8 total cpu time spent up to now is 14.8 secs total energy = -208.40025072 Ry Harris-Foulkes estimate = -208.42931989 Ry estimated scf accuracy < 0.06764340 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 4.2 total cpu time spent up to now is 18.4 secs total energy = -208.41786062 Ry Harris-Foulkes estimate = -208.42423553 Ry estimated scf accuracy < 0.01558218 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 3.3 total cpu time spent up to now is 21.5 secs total energy = -208.42039983 Ry Harris-Foulkes estimate = -208.42041292 Ry estimated scf accuracy < 0.00031932 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-07, avg # of iterations = 6.9 total cpu time spent up to now is 26.4 secs total energy = -208.42053069 Ry Harris-Foulkes estimate = -208.42055273 Ry estimated scf accuracy < 0.00005623 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.3 total cpu time spent up to now is 29.2 secs total energy = -208.42054284 Ry Harris-Foulkes estimate = -208.42054294 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 3.9 total cpu time spent up to now is 32.9 secs total energy = -208.42054352 Ry Harris-Foulkes estimate = -208.42054352 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3927 PWs) bands (ev): -21.4873 -21.4873 -21.4080 -21.4080 -8.0859 -8.0859 -6.3207 -6.3207 -6.0596 -6.0596 -5.5143 -5.5143 -5.4314 -5.4314 -5.1763 -5.1763 -5.1702 -5.1702 -0.7808 -0.7808 0.2874 0.2874 2.7066 2.7066 2.7177 2.7177 2.7709 2.7709 3.0059 3.0059 3.5401 3.5401 3.9924 3.9924 4.6733 4.6733 9.0122 9.0122 9.1098 9.1098 10.0212 10.0212 10.4908 10.4908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2055 ( 3944 PWs) bands (ev): -21.4812 -21.4812 -21.4137 -21.4137 -8.0238 -8.0238 -6.3001 -6.3001 -6.0874 -6.0874 -5.4908 -5.4908 -5.4081 -5.4081 -5.2182 -5.2182 -5.1925 -5.1925 -1.7481 -1.7481 1.4580 1.4580 1.9695 1.9695 2.1325 2.1325 3.3469 3.3469 3.5212 3.5212 4.0420 4.0420 4.4338 4.4338 4.6726 4.6726 8.7717 8.7717 9.0060 9.0060 9.2131 9.2131 9.6549 9.6549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4110 ( 3896 PWs) bands (ev): -21.4681 -21.4681 -21.4260 -21.4260 -7.9158 -7.9158 -6.2434 -6.2434 -6.1552 -6.1552 -5.4209 -5.4209 -5.3528 -5.3528 -5.3163 -5.3163 -5.2461 -5.2461 -2.5505 -2.5505 1.5569 1.5569 1.7257 1.7257 2.6831 2.6831 3.5312 3.5312 3.6245 3.6245 4.6447 4.6447 5.1562 5.1562 5.5340 5.5340 7.5460 7.5460 7.8951 7.8951 9.0499 9.0499 10.5248 10.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3916 PWs) bands (ev): -21.4821 -21.4821 -21.4124 -21.4124 -8.1084 -8.1084 -6.3145 -6.3145 -6.0684 -6.0684 -5.5088 -5.5088 -5.4287 -5.4287 -5.1847 -5.1847 -5.1664 -5.1664 -0.7681 -0.7681 0.3199 0.3199 2.5772 2.5772 2.7707 2.7707 2.8097 2.8097 3.0107 3.0107 3.7391 3.7391 3.9914 3.9914 4.6730 4.6730 8.4057 8.4057 9.0339 9.0339 9.9049 9.9049 10.6764 10.6764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2055 ( 3911 PWs) bands (ev): -21.4767 -21.4767 -21.4173 -21.4173 -8.0460 -8.0460 -6.2961 -6.2961 -6.0962 -6.0962 -5.4884 -5.4884 -5.4083 -5.4083 -5.2370 -5.2370 -5.1732 -5.1732 -1.7246 -1.7246 1.4797 1.4797 1.9676 1.9676 2.1399 2.1399 3.3977 3.3977 3.5585 3.5585 4.0879 4.0879 4.4430 4.4430 4.6728 4.6728 8.2908 8.2908 8.9265 8.9265 9.1042 9.1042 10.5198 10.5198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4110 ( 3896 PWs) bands (ev): -21.4651 -21.4651 -21.4280 -21.4280 -7.9365 -7.9365 -6.2542 -6.2542 -6.1568 -6.1568 -5.4383 -5.4383 -5.3928 -5.3928 -5.2795 -5.2795 -5.2198 -5.2198 -2.5205 -2.5205 1.5600 1.5600 1.7336 1.7336 2.7212 2.7212 3.5968 3.5968 3.6274 3.6274 4.6511 4.6511 5.1534 5.1534 5.5325 5.5325 7.4640 7.4640 7.8621 7.8621 9.2375 9.2375 10.6939 10.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3898 PWs) bands (ev): -21.4690 -21.4690 -21.4238 -21.4238 -8.1546 -8.1546 -6.2911 -6.2911 -6.0924 -6.0924 -5.4963 -5.4963 -5.3948 -5.3948 -5.2246 -5.2246 -5.1714 -5.1714 -0.7443 -0.7443 0.3862 0.3862 2.5277 2.5277 2.8074 2.8074 2.8562 2.8562 3.0155 3.0155 3.9735 3.9735 4.0429 4.0429 4.6622 4.6622 7.8220 7.8220 8.9013 8.9013 9.5718 9.5718 10.8835 10.8835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2055 ( 3895 PWs) bands (ev): -21.4654 -21.4654 -21.4269 -21.4269 -8.0905 -8.0905 -6.2776 -6.2776 -6.1224 -6.1224 -5.4687 -5.4687 -5.4153 -5.4153 -5.2398 -5.2398 -5.1811 -5.1811 -1.6778 -1.6778 1.5259 1.5259 1.9656 1.9656 2.1787 2.1787 3.4720 3.4720 3.6365 3.6365 4.1973 4.1973 4.4422 4.4422 4.6695 4.6695 7.7244 7.7244 8.9117 8.9117 9.0752 9.0752 10.6647 10.6648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4110 ( 3912 PWs) bands (ev): -21.4578 -21.4578 -21.4335 -21.4335 -7.9763 -7.9763 -6.2707 -6.2707 -6.1664 -6.1664 -5.4762 -5.4762 -5.4189 -5.4189 -5.2279 -5.2279 -5.1972 -5.1972 -2.4591 -2.4591 1.5500 1.5500 1.7735 1.7735 2.7896 2.7896 3.6123 3.6123 3.7821 3.7821 4.6654 4.6654 5.1497 5.1497 5.5220 5.5220 7.1552 7.1552 7.9834 7.9834 9.5623 9.5623 10.4999 10.5000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3888 PWs) bands (ev): -21.4588 -21.4588 -21.4332 -21.4332 -8.1781 -8.1781 -6.2719 -6.2719 -6.1097 -6.1097 -5.4927 -5.4927 -5.3135 -5.3135 -5.3073 -5.3073 -5.1757 -5.1757 -0.7334 -0.7334 0.4197 0.4197 2.5507 2.5507 2.8014 2.8014 2.8976 2.8976 3.0119 3.0119 3.9608 3.9608 4.1565 4.1565 4.6518 4.6518 7.6578 7.6578 8.8270 8.8270 9.4494 9.4494 10.6724 10.6724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2055 ( 3892 PWs) bands (ev): -21.4567 -21.4567 -21.4347 -21.4347 -8.1118 -8.1118 -6.2776 -6.2776 -6.1308 -6.1308 -5.5090 -5.5090 -5.3526 -5.3526 -5.2687 -5.2687 -5.1653 -5.1653 -1.6589 -1.6589 1.5616 1.5616 1.9402 1.9402 2.1995 2.1995 3.4808 3.4808 3.6893 3.6893 4.2635 4.2635 4.4251 4.4251 4.6677 4.6677 7.6485 7.6485 8.9929 8.9929 9.0767 9.0767 10.1824 10.1824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4110 ( 3924 PWs) bands (ev): -21.4523 -21.4523 -21.4381 -21.4381 -7.9948 -7.9948 -6.2906 -6.2906 -6.1632 -6.1632 -5.5285 -5.5285 -5.3789 -5.3789 -5.2554 -5.2554 -5.1468 -5.1468 -2.4302 -2.4302 1.5345 1.5345 1.7983 1.7983 2.8206 2.8206 3.6001 3.6001 3.8845 3.8845 4.6678 4.6678 5.1541 5.1541 5.5191 5.5191 7.0233 7.0233 8.1110 8.1110 9.7450 9.7450 10.1493 10.1493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3891 PWs) bands (ev): -21.4728 -21.4728 -21.4204 -21.4204 -8.1432 -8.1432 -6.2965 -6.2965 -6.0874 -6.0874 -5.4923 -5.4923 -5.4150 -5.4150 -5.2077 -5.2077 -5.1717 -5.1717 -0.7502 -0.7502 0.3706 0.3706 2.5320 2.5320 2.7945 2.7945 2.8428 2.8428 3.0173 3.0173 3.9667 3.9667 3.9889 3.9889 4.6648 4.6648 7.9452 7.9452 8.8718 8.8718 9.7811 9.7811 10.8308 10.8308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2055 ( 3911 PWs) bands (ev): -21.4687 -21.4687 -21.4240 -21.4240 -8.0787 -8.0787 -6.2918 -6.2918 -6.1108 -6.1108 -5.5008 -5.5008 -5.3826 -5.3826 -5.2536 -5.2536 -5.1609 -5.1609 -1.6918 -1.6918 1.5215 1.5215 1.9557 1.9557 2.1540 2.1540 3.4381 3.4381 3.6316 3.6316 4.1625 4.1625 4.4489 4.4489 4.6728 4.6728 7.9383 7.9383 8.8837 8.8837 9.1726 9.1726 10.5790 10.5790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4110 ( 3909 PWs) bands (ev): -21.4600 -21.4600 -21.4318 -21.4318 -7.9659 -7.9659 -6.2754 -6.2754 -6.1590 -6.1590 -5.4906 -5.4906 -5.3781 -5.3781 -5.2665 -5.2665 -5.1821 -5.1821 -2.4754 -2.4754 1.5590 1.5590 1.7501 1.7501 2.7735 2.7735 3.6036 3.6036 3.7343 3.7343 4.6569 4.6569 5.1524 5.1524 5.5305 5.5305 7.3258 7.3258 7.8902 7.8902 9.5291 9.5291 10.4206 10.4207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3884 PWs) bands (ev): -21.4589 -21.4589 -21.4330 -21.4330 -8.1790 -8.1790 -6.2610 -6.2610 -6.1207 -6.1207 -5.4680 -5.4680 -5.3657 -5.3657 -5.2710 -5.2710 -5.1842 -5.1842 -0.7342 -0.7342 0.4242 0.4242 2.5717 2.5717 2.7799 2.7799 2.8803 2.8803 3.0243 3.0243 3.9677 3.9677 4.1505 4.1505 4.6431 4.6431 7.7553 7.7553 8.5753 8.5753 9.7606 9.7606 10.6507 10.6507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2055 ( 3897 PWs) bands (ev): -21.4567 -21.4567 -21.4347 -21.4347 -8.1124 -8.1124 -6.2649 -6.2649 -6.1442 -6.1442 -5.4815 -5.4815 -5.3735 -5.3735 -5.2590 -5.2590 -5.1826 -5.1826 -1.6560 -1.6560 1.5628 1.5628 1.9734 1.9734 2.1692 2.1692 3.4826 3.4826 3.6857 3.6857 4.2628 4.2628 4.4310 4.4310 4.6629 4.6629 7.7218 7.7218 8.5938 8.5938 9.3325 9.3325 10.2398 10.2398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4110 ( 3907 PWs) bands (ev): -21.4522 -21.4522 -21.4382 -21.4382 -7.9944 -7.9944 -6.2796 -6.2796 -6.1792 -6.1792 -5.5144 -5.5144 -5.3755 -5.3755 -5.2548 -5.2548 -5.1632 -5.1632 -2.4268 -2.4268 1.5644 1.5644 1.7686 1.7686 2.8219 2.8219 3.6070 3.6070 3.8817 3.8817 4.6654 4.6654 5.1522 5.1522 5.5128 5.5128 7.1532 7.1532 7.8798 7.8798 9.6884 9.6884 10.2431 10.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3882 PWs) bands (ev): -21.4458 -21.4458 -21.4457 -21.4457 -8.1919 -8.1919 -6.2236 -6.2236 -6.1566 -6.1566 -5.4216 -5.4216 -5.3638 -5.3638 -5.3085 -5.3085 -5.1964 -5.1964 -0.7301 -0.7301 0.4466 0.4466 2.6567 2.6567 2.7129 2.7129 2.8786 2.8786 3.0357 3.0357 3.9671 3.9671 4.1947 4.1947 4.6226 4.6226 8.0349 8.0349 8.0658 8.0658 10.2418 10.2418 10.4968 10.4969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2055 ( 3882 PWs) bands (ev): -21.4455 -21.4455 -21.4454 -21.4454 -8.1236 -8.1236 -6.2437 -6.2437 -6.1711 -6.1711 -5.4732 -5.4732 -5.3525 -5.3525 -5.2717 -5.2717 -5.1949 -5.1949 -1.6440 -1.6440 1.5849 1.5849 2.0058 2.0058 2.1344 2.1344 3.4862 3.4862 3.7073 3.7073 4.3017 4.3017 4.4239 4.4239 4.6517 4.6517 7.9835 7.9835 8.1278 8.1278 9.6880 9.6880 9.8236 9.8236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4110 ( 3882 PWs) bands (ev): -21.4450 -21.4450 -21.4449 -21.4449 -8.0029 -8.0029 -6.2750 -6.2750 -6.1981 -6.1981 -5.5260 -5.5260 -5.3352 -5.3352 -5.2815 -5.2815 -5.1574 -5.1574 -2.4085 -2.4085 1.5966 1.5966 1.7410 1.7410 2.8381 2.8381 3.6077 3.6077 3.9345 3.9345 4.6618 4.6618 5.1559 5.1559 5.5007 5.5007 7.3223 7.3223 7.6066 7.6066 9.8656 9.8656 9.8863 9.8863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2055 ( 3911 PWs) bands (ev): -21.4767 -21.4767 -21.4173 -21.4173 -8.0454 -8.0454 -6.3029 -6.3029 -6.0925 -6.0925 -5.5081 -5.5081 -5.3905 -5.3905 -5.2380 -5.2380 -5.1646 -5.1646 -1.7269 -1.7269 1.4840 1.4840 1.9580 1.9580 2.1327 2.1327 3.3869 3.3869 3.5701 3.5701 4.0858 4.0858 4.4406 4.4406 4.6767 4.6767 8.3201 8.3201 9.0471 9.0471 9.1812 9.1812 10.2090 10.2090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4110 ( 3896 PWs) bands (ev): -21.4652 -21.4652 -21.4280 -21.4280 -7.9360 -7.9360 -6.2624 -6.2624 -6.1506 -6.1506 -5.4673 -5.4673 -5.3526 -5.3526 -5.2970 -5.2970 -5.2098 -5.2098 -2.5218 -2.5218 1.5579 1.5579 1.7311 1.7311 2.7212 2.7212 3.5748 3.5748 3.6437 3.6437 4.6478 4.6478 5.1547 5.1547 5.5362 5.5362 7.4687 7.4687 7.9102 7.9102 9.2469 9.2469 10.6880 10.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2055 ( 3895 PWs) bands (ev): -21.4655 -21.4655 -21.4267 -21.4267 -8.0889 -8.0889 -6.2998 -6.2998 -6.1089 -6.1089 -5.5287 -5.5287 -5.3457 -5.3457 -5.2716 -5.2716 -5.1431 -5.1431 -1.6843 -1.6843 1.5425 1.5425 1.9236 1.9236 2.1700 2.1700 3.4373 3.4373 3.6643 3.6643 4.1860 4.1860 4.4479 4.4479 4.6750 4.6750 7.9039 7.9039 9.0868 9.0868 9.1489 9.1489 10.2091 10.2091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4110 ( 3912 PWs) bands (ev): -21.4579 -21.4579 -21.4334 -21.4334 -7.9751 -7.9751 -6.2917 -6.2917 -6.1508 -6.1508 -5.5238 -5.5238 -5.3517 -5.3517 -5.2812 -5.2812 -5.1535 -5.1535 -2.4627 -2.4627 1.5406 1.5406 1.7699 1.7699 2.7891 2.7891 3.5910 3.5910 3.7808 3.7808 4.6561 4.6561 5.1556 5.1556 5.5349 5.5349 7.2239 7.2239 8.0509 8.0509 9.6865 9.6865 10.1732 10.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2055 ( 3897 PWs) bands (ev): -21.4568 -21.4568 -21.4346 -21.4346 -8.1119 -8.1119 -6.2741 -6.2741 -6.1379 -6.1379 -5.5021 -5.5021 -5.3420 -5.3420 -5.2806 -5.2806 -5.1669 -5.1669 -1.6582 -1.6582 1.5692 1.5692 1.9560 1.9560 2.1691 2.1691 3.4712 3.4712 3.6934 3.6934 4.2554 4.2554 4.4387 4.4387 4.6628 4.6628 7.7977 7.7977 8.6058 8.6058 9.3696 9.3696 10.1319 10.1319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.4110 ( 3907 PWs) bands (ev): -21.4523 -21.4523 -21.4381 -21.4381 -7.9940 -7.9940 -6.2873 -6.2873 -6.1731 -6.1731 -5.5258 -5.5258 -5.3548 -5.3548 -5.2735 -5.2735 -5.1505 -5.1505 -2.4280 -2.4280 1.5607 1.5607 1.7681 1.7681 2.8217 2.8217 3.6018 3.6018 3.8780 3.8780 4.6625 4.6625 5.1546 5.1546 5.5176 5.5176 7.1852 7.1852 7.8873 7.8873 9.7885 9.7885 10.0494 10.0495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8443 ev ! total energy = -208.42054355 Ry Harris-Foulkes estimate = -208.42054355 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.61217038 Ry hartree contribution = 41.74153412 Ry xc contribution = -71.57645750 Ry ewald contribution = -130.97344980 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb2PtC2.save init_run : 1.76s CPU 2.21s WALL ( 1 calls) electrons : 28.30s CPU 31.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.34s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 22.88s CPU 24.49s WALL ( 9 calls) sum_band : 4.31s CPU 4.87s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.06s CPU 1.70s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 513 calls) cegterg : 21.92s CPU 22.25s WALL ( 243 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.80s WALL ( 243 calls) addusdens : 0.66s CPU 1.19s WALL ( 9 calls) Called by *egterg: h_psi : 15.20s CPU 15.45s WALL ( 1173 calls) s_psi : 0.64s CPU 0.72s WALL ( 1173 calls) g_psi : 0.04s CPU 0.03s WALL ( 903 calls) cdiaghg : 5.52s CPU 5.47s WALL ( 1146 calls) cegterg:over : 0.53s CPU 0.52s WALL ( 903 calls) cegterg:upda : 0.46s CPU 0.48s WALL ( 903 calls) cegterg:last : 0.12s CPU 0.15s WALL ( 243 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 1146 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 1146 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 2292 calls) Called by h_psi: h_psi:vloc : 13.58s CPU 13.68s WALL ( 1173 calls) h_psi:vnl : 1.59s CPU 1.74s WALL ( 1173 calls) add_vuspsi : 0.84s CPU 0.84s WALL ( 1173 calls) General routines calbec : 0.98s CPU 1.15s WALL ( 1416 calls) fft : 0.19s CPU 0.18s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 14.56s CPU 14.76s WALL ( 146284 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 4.83s CPU 4.95s WALL ( 146654 calls) PWSCF : 33.18s CPU 40.00s WALL This run was terminated on: 16:23:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=