Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 105 48 13 4215 1312 197 Max 106 49 14 4220 1335 200 Sum 3793 1759 499 151849 47735 7155 bravais-lattice index = 14 lattice parameter (alat) = 11.2684 a.u. unit-cell volume = 998.2970 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 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)= 11.268436 celldm(2)= 1.000000 celldm(3)= 0.805635 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 0.805635 ) 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 1.241257 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pt 10.00 195.08400 Pt( 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 0.2482515), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4965029), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2482515), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4965029), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2482515), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4965029), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2482515), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4965029), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2482515), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4965029), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2482515), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4965029), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2482515), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4965029), 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: 151849 G-vectors FFT dimensions: ( 75, 75, 64) Smooth grid: 47735 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 332, 84) NL pseudopotentials 0.47 Mb ( 166, 186) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4217) G-vector shells 0.02 Mb ( 1985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 332, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.48 Mb ( 186, 2, 84) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 69.95413, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 10.7 secs total energy = -475.06046873 Ry Harris-Foulkes estimate = -476.83282984 Ry estimated scf accuracy < 2.19987684 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.9 secs total energy = -475.10939746 Ry Harris-Foulkes estimate = -477.68608255 Ry estimated scf accuracy < 6.21166432 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 22.1 secs total energy = -476.26553358 Ry Harris-Foulkes estimate = -476.28284511 Ry estimated scf accuracy < 0.04280703 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 6.7 total cpu time spent up to now is 29.6 secs total energy = -476.27730477 Ry Harris-Foulkes estimate = -476.27945237 Ry estimated scf accuracy < 0.00530390 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-06, avg # of iterations = 3.7 total cpu time spent up to now is 35.5 secs total energy = -476.27826483 Ry Harris-Foulkes estimate = -476.27830064 Ry estimated scf accuracy < 0.00017414 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.2 total cpu time spent up to now is 40.0 secs total energy = -476.27829977 Ry Harris-Foulkes estimate = -476.27829844 Ry estimated scf accuracy < 0.00000239 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 4.0 total cpu time spent up to now is 46.7 secs total energy = -476.27830136 Ry Harris-Foulkes estimate = -476.27830133 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -476.27830139 Ry Harris-Foulkes estimate = -476.27830139 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 56.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -20.2944 -20.2944 -20.1725 -20.1725 -18.4505 -18.4505 -18.0835 -18.0835 -18.0824 -18.0824 -17.9954 -17.9954 -17.9134 -17.9134 -17.8448 -17.8448 -5.1683 -5.1683 -4.8532 -4.8532 -4.4314 -4.4314 -4.3535 -4.3535 -3.9992 -3.9992 -3.9699 -3.9699 -2.4804 -2.4804 -2.4107 -2.4107 -1.9290 -1.9290 -1.3414 -1.3414 -1.1311 -1.1311 -1.0078 -1.0078 -0.4661 -0.4661 -0.1669 -0.1669 -0.0838 -0.0838 1.0203 1.0203 1.0256 1.0256 1.0599 1.0599 1.2579 1.2579 1.3270 1.3270 1.5150 1.5150 1.6464 1.6464 1.6786 1.6786 1.7026 1.7026 3.2099 3.2099 3.3681 3.3681 3.9494 3.9494 6.8728 6.8728 6.9318 6.9318 9.1083 9.1083 12.5133 12.5133 13.1117 13.1151 13.1831 13.1831 13.2770 13.2771 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 0.0000 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 0.2483 ( 5973 PWs) bands (ev): -20.2775 -20.2775 -20.1764 -20.1764 -18.4499 -18.4499 -18.0968 -18.0968 -18.0967 -18.0967 -17.9839 -17.9839 -17.8987 -17.8987 -17.8610 -17.8610 -5.1476 -5.1476 -4.8979 -4.8979 -4.4045 -4.4045 -4.3087 -4.3087 -4.0673 -4.0673 -4.0403 -4.0403 -2.4819 -2.4819 -2.4342 -2.4342 -1.9027 -1.9027 -1.2799 -1.2799 -1.1714 -1.1714 -1.0187 -1.0187 -0.4188 -0.4188 -0.1069 -0.1069 -0.0316 -0.0316 1.0851 1.0851 1.1267 1.1267 1.1421 1.1421 1.1973 1.1973 1.2665 1.2665 1.2989 1.2989 1.6530 1.6530 1.6915 1.6915 1.7075 1.7075 3.2482 3.2482 3.3342 3.3342 3.9465 3.9465 6.8573 6.8573 6.9115 6.9115 9.5902 9.5902 12.4011 12.4011 12.5053 12.5053 12.5566 12.5567 13.1643 13.1668 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 0.0000 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 0.4965 ( 5984 PWs) bands (ev): -20.2427 -20.2427 -20.1898 -20.1898 -18.4486 -18.4486 -18.1148 -18.1148 -18.1140 -18.1140 -17.9763 -17.9763 -17.8823 -17.8823 -17.8784 -17.8784 -5.1001 -5.1001 -4.9819 -4.9819 -4.3336 -4.3336 -4.2303 -4.2303 -4.1987 -4.1987 -4.1524 -4.1524 -2.4931 -2.4931 -2.4745 -2.4745 -1.8819 -1.8819 -1.2263 -1.2263 -1.1913 -1.1913 -0.9200 -0.9200 -0.3761 -0.3761 -0.0412 -0.0412 0.0449 0.0449 0.7805 0.7805 1.1548 1.1548 1.1983 1.1983 1.2581 1.2581 1.3485 1.3485 1.3640 1.3640 1.5837 1.5837 1.6891 1.6891 1.7055 1.7055 3.2751 3.2751 3.2844 3.2844 3.9443 3.9443 6.8249 6.8249 6.8703 6.8703 10.7166 10.7166 12.0257 12.0257 12.2017 12.2018 12.2535 12.2535 12.7519 12.7532 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 0.0000 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 0.2309-0.0000 ( 5972 PWs) bands (ev): -20.2787 -20.2787 -20.1788 -20.1788 -18.4635 -18.4635 -18.0972 -18.0972 -18.0816 -18.0816 -17.9970 -17.9970 -17.9174 -17.9174 -17.8295 -17.8295 -5.1185 -5.1185 -4.8670 -4.8670 -4.3549 -4.3549 -4.2978 -4.2978 -4.0018 -4.0018 -3.9850 -3.9850 -2.5101 -2.5101 -2.4448 -2.4448 -1.8929 -1.8929 -1.3640 -1.3640 -1.1966 -1.1966 -1.0273 -1.0273 -0.4052 -0.4052 -0.0981 -0.0981 -0.0486 -0.0486 0.9642 0.9642 0.9910 0.9910 1.0635 1.0635 1.1045 1.1045 1.2688 1.2688 1.4991 1.4991 1.6018 1.6018 1.6430 1.6430 1.6695 1.6695 3.2253 3.2253 3.3852 3.3852 3.9733 3.9733 6.7979 6.7979 6.9091 6.9091 9.5367 9.5367 12.6529 12.6529 12.7786 12.7786 13.0825 13.0826 13.0991 13.0991 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 0.0000 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 0.2309 0.2483 ( 5957 PWs) bands (ev): -20.2643 -20.2643 -20.1810 -20.1810 -18.4559 -18.4559 -18.1110 -18.1110 -18.0947 -18.0947 -17.9871 -17.9871 -17.9047 -17.9047 -17.8490 -17.8490 -5.1092 -5.1092 -4.9030 -4.9030 -4.3574 -4.3574 -4.2517 -4.2517 -4.0844 -4.0844 -4.0010 -4.0010 -2.5044 -2.5044 -2.4580 -2.4580 -1.8849 -1.8849 -1.2987 -1.2987 -1.2127 -1.2127 -1.0266 -1.0266 -0.3864 -0.3864 -0.0667 -0.0667 -0.0259 -0.0259 0.9995 0.9995 1.0756 1.0756 1.1254 1.1254 1.1447 1.1447 1.2168 1.2168 1.2769 1.2769 1.6056 1.6056 1.6394 1.6394 1.7024 1.7024 3.2671 3.2671 3.3494 3.3494 3.9714 3.9714 6.7888 6.7888 6.8883 6.8883 9.9594 9.9594 12.3346 12.3346 12.7995 12.7995 12.8771 12.8771 13.1314 13.1315 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 0.0000 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 0.2309 0.4965 ( 5960 PWs) bands (ev): -20.2349 -20.2349 -20.1903 -20.1903 -18.4422 -18.4422 -18.1286 -18.1286 -18.1136 -18.1136 -17.9801 -17.9801 -17.8880 -17.8880 -17.8768 -17.8768 -5.0825 -5.0825 -4.9691 -4.9691 -4.3241 -4.3241 -4.2172 -4.2172 -4.1601 -4.1601 -4.0887 -4.0887 -2.5017 -2.5017 -2.4644 -2.4644 -1.8489 -1.8489 -1.3102 -1.3102 -1.2025 -1.2025 -0.9051 -0.9051 -0.3728 -0.3728 -0.0447 -0.0447 0.0157 0.0157 0.8340 0.8340 1.0673 1.0673 1.0809 1.0809 1.1903 1.1903 1.3411 1.3411 1.3560 1.3560 1.5460 1.5460 1.6389 1.6389 1.7091 1.7091 3.2624 3.2624 3.3332 3.3332 3.9720 3.9720 6.7685 6.7685 6.8537 6.8537 10.9154 10.9154 12.2170 12.2170 12.4580 12.4580 12.5501 12.5501 12.8965 12.8965 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 0.0000 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 0.4619-0.0000 ( 5968 PWs) bands (ev): -20.2457 -20.2457 -20.1964 -20.1964 -18.4853 -18.4853 -18.1153 -18.1153 -18.0792 -18.0792 -18.0017 -18.0017 -17.9239 -17.9239 -17.8069 -17.8069 -5.0220 -5.0220 -4.9055 -4.9055 -4.2494 -4.2494 -4.1472 -4.1472 -4.0427 -4.0427 -3.9918 -3.9918 -2.5881 -2.5881 -2.4782 -2.4782 -1.8673 -1.8673 -1.3722 -1.3722 -1.2825 -1.2825 -1.0389 -1.0389 -0.3739 -0.3739 -0.0854 -0.0854 0.1253 0.1253 0.8256 0.8256 0.8378 0.8378 0.9559 0.9559 1.1205 1.1205 1.2295 1.2295 1.4800 1.4800 1.4963 1.4963 1.5491 1.5491 1.6500 1.6500 3.2304 3.2304 3.4154 3.4154 4.0104 4.0104 6.6483 6.6483 6.9044 6.9044 10.5800 10.5800 11.8689 11.8689 12.7915 12.7915 13.1265 13.1265 13.3136 13.3137 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 0.0000 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 0.4619 0.2483 ( 5949 PWs) bands (ev): -20.2367 -20.2367 -20.1945 -20.1945 -18.4661 -18.4661 -18.1283 -18.1283 -18.0938 -18.0938 -17.9952 -17.9952 -17.9136 -17.9136 -17.8308 -17.8308 -5.0352 -5.0352 -4.9229 -4.9229 -4.2897 -4.2897 -4.1295 -4.1295 -4.0794 -4.0794 -3.9842 -3.9842 -2.5471 -2.5471 -2.4797 -2.4797 -1.8441 -1.8441 -1.3959 -1.3959 -1.2476 -1.2476 -1.0232 -1.0232 -0.3712 -0.3712 -0.0655 -0.0655 0.0916 0.0916 0.8143 0.8143 0.8765 0.8765 1.0819 1.0819 1.1676 1.1676 1.2009 1.2009 1.2764 1.2764 1.5166 1.5166 1.5472 1.5472 1.6914 1.6914 3.2671 3.2671 3.3909 3.3909 4.0106 4.0106 6.6515 6.6515 6.8864 6.8864 10.8198 10.8198 12.0653 12.0653 12.9815 12.9815 13.1719 13.1720 13.2339 13.2339 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 0.0000 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 0.4619 0.4965 ( 5962 PWs) bands (ev): -20.2191 -20.2191 -20.1944 -20.1944 -18.4308 -18.4308 -18.1467 -18.1467 -18.1134 -18.1134 -17.9943 -17.9943 -17.9017 -17.9017 -17.8663 -17.8663 -5.0507 -5.0507 -4.9517 -4.9517 -4.3272 -4.3272 -4.1604 -4.1604 -4.0801 -4.0801 -4.0092 -4.0092 -2.5274 -2.5274 -2.4483 -2.4483 -1.7832 -1.7832 -1.4314 -1.4314 -1.2228 -1.2228 -0.8706 -0.8706 -0.4300 -0.4300 -0.0867 -0.0867 0.0631 0.0631 0.8168 0.8168 0.9206 0.9206 0.9424 0.9424 1.1405 1.1405 1.3118 1.3118 1.3716 1.3716 1.4788 1.4788 1.5489 1.5489 1.7073 1.7073 3.2336 3.2336 3.4032 3.4032 4.0162 4.0162 6.6537 6.6537 6.8591 6.8591 11.3538 11.3538 12.5358 12.5358 12.9243 12.9243 13.0474 13.0474 13.1893 13.1893 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 0.0000 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 = 0.2000 0.3464-0.0000 ( 5967 PWs) bands (ev): -20.2539 -20.2539 -20.1911 -20.1911 -18.4810 -18.4810 -18.1091 -18.1091 -18.0848 -18.0848 -17.9992 -17.9992 -17.9218 -17.9218 -17.8114 -17.8114 -5.0453 -5.0453 -4.8928 -4.8928 -4.2712 -4.2712 -4.1854 -4.1854 -4.0356 -4.0356 -3.9809 -3.9809 -2.5567 -2.5567 -2.4870 -2.4870 -1.8667 -1.8667 -1.3632 -1.3632 -1.2846 -1.2846 -1.0528 -1.0528 -0.3565 -0.3565 -0.0675 -0.0675 0.0690 0.0690 0.8589 0.8589 0.9340 0.9340 0.9964 0.9964 1.0534 1.0534 1.1884 1.1884 1.4811 1.4811 1.5224 1.5224 1.5997 1.5997 1.6297 1.6297 3.2430 3.2430 3.4042 3.4042 4.0019 4.0019 6.7106 6.7106 6.8688 6.8688 10.2735 10.2735 12.2904 12.2904 12.7271 12.7271 13.1739 13.1739 13.2293 13.2293 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 0.0000 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 = 0.2000 0.3464 0.2483 ( 5943 PWs) bands (ev): -20.2432 -20.2432 -20.1907 -20.1907 -18.4635 -18.4635 -18.1221 -18.1221 -18.0996 -18.0996 -17.9922 -17.9922 -17.9120 -17.9120 -17.8335 -17.8335 -5.0490 -5.0490 -4.9169 -4.9169 -4.2882 -4.2882 -4.1785 -4.1785 -4.0773 -4.0773 -3.9873 -3.9873 -2.5463 -2.5463 -2.4697 -2.4697 -1.8461 -1.8461 -1.3402 -1.3402 -1.2655 -1.2655 -1.0319 -1.0319 -0.3696 -0.3696 -0.0806 -0.0806 0.0737 0.0737 0.8759 0.8759 0.9351 0.9351 1.0730 1.0730 1.1314 1.1314 1.1893 1.1893 1.2778 1.2778 1.5247 1.5247 1.6033 1.6033 1.6745 1.6745 3.2895 3.2895 3.3687 3.3687 4.0015 4.0015 6.7033 6.7033 6.8568 6.8568 10.6008 10.6008 12.3736 12.3736 12.8296 12.8296 13.0142 13.0142 13.2090 13.2090 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4965 ( 5973 PWs) bands (ev): -20.2223 -20.2223 -20.1934 -20.1934 -18.4323 -18.4323 -18.1413 -18.1413 -18.1190 -18.1190 -17.9878 -17.9878 -17.8999 -17.8999 -17.8684 -17.8684 -5.0484 -5.0484 -4.9620 -4.9620 -4.2984 -4.2984 -4.1996 -4.1996 -4.0996 -4.0996 -4.0301 -4.0301 -2.5185 -2.5185 -2.4489 -2.4489 -1.7928 -1.7928 -1.3849 -1.3849 -1.2428 -1.2428 -0.8787 -0.8787 -0.3982 -0.3982 -0.0936 -0.0936 0.0470 0.0470 0.8435 0.8435 0.9354 0.9354 1.0157 1.0157 1.0861 1.0861 1.3017 1.3017 1.3874 1.3874 1.4682 1.4682 1.6064 1.6064 1.6878 1.6878 3.2620 3.2620 3.3764 3.3764 4.0059 4.0059 6.7007 6.7007 6.8327 6.8327 11.2977 11.2977 12.4228 12.4228 12.7015 12.7015 12.9945 12.9945 13.1742 13.1742 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 0.0000 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 = 0.2000 0.5774-0.0000 ( 5956 PWs) bands (ev): -20.2294 -20.2294 -20.2077 -20.2077 -18.4922 -18.4922 -18.1126 -18.1126 -18.0909 -18.0909 -17.9998 -17.9998 -17.9239 -17.9239 -17.8012 -17.8012 -4.9790 -4.9790 -4.9297 -4.9297 -4.2149 -4.2149 -4.1111 -4.1111 -4.0554 -4.0554 -3.9767 -3.9767 -2.5856 -2.5856 -2.5168 -2.5168 -1.8655 -1.8655 -1.3760 -1.3760 -1.3112 -1.3112 -1.0741 -1.0741 -0.3363 -0.3363 -0.0539 -0.0539 0.1561 0.1561 0.8305 0.8305 0.8453 0.8453 0.9714 0.9714 1.0379 1.0379 1.1261 1.1261 1.4719 1.4719 1.5048 1.5048 1.5396 1.5396 1.6084 1.6084 3.2536 3.2536 3.4151 3.4151 4.0176 4.0176 6.6701 6.6701 6.8306 6.8306 11.1544 11.1544 11.7068 11.7068 12.5295 12.5295 13.2241 13.2241 13.5987 13.5987 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 0.0000 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 = 0.2000 0.5774 0.2483 ( 5957 PWs) bands (ev): -20.2226 -20.2226 -20.2041 -20.2041 -18.4686 -18.4686 -18.1262 -18.1262 -18.1062 -18.1062 -17.9939 -17.9939 -17.9152 -17.9152 -17.8257 -17.8257 -4.9953 -4.9953 -4.9427 -4.9427 -4.2457 -4.2457 -4.1300 -4.1300 -4.0604 -4.0604 -3.9890 -3.9890 -2.5547 -2.5547 -2.4926 -2.4926 -1.8144 -1.8144 -1.3969 -1.3969 -1.2866 -1.2866 -1.0367 -1.0367 -0.3588 -0.3588 -0.0738 -0.0738 0.1289 0.1289 0.8187 0.8187 0.8641 0.8641 1.0237 1.0237 1.1021 1.1021 1.1702 1.1702 1.2811 1.2811 1.5000 1.5000 1.5662 1.5662 1.6511 1.6511 3.3033 3.3033 3.3799 3.3799 4.0179 4.0179 6.6716 6.6716 6.8214 6.8214 11.3064 11.3064 11.9853 11.9853 12.7075 12.7075 13.1766 13.1766 13.4845 13.4845 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 0.0000 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 = 0.2000 0.5774 0.4965 ( 5964 PWs) bands (ev): -20.2105 -20.2105 -20.1993 -20.1993 -18.4255 -18.4255 -18.1464 -18.1464 -18.1270 -18.1270 -17.9913 -17.9913 -17.9042 -17.9042 -17.8663 -17.8663 -5.0212 -5.0212 -4.9644 -4.9644 -4.2919 -4.2919 -4.1543 -4.1543 -4.0724 -4.0724 -4.0046 -4.0046 -2.5321 -2.5321 -2.4452 -2.4452 -1.7511 -1.7511 -1.4145 -1.4145 -1.2808 -1.2808 -0.8617 -0.8617 -0.4170 -0.4170 -0.1195 -0.1195 0.0698 0.0698 0.8072 0.8072 0.8959 0.8959 0.9635 0.9635 1.0283 1.0283 1.3045 1.3045 1.3765 1.3765 1.4280 1.4280 1.5845 1.5845 1.6700 1.6700 3.2623 3.2623 3.4014 3.4014 4.0246 4.0246 6.6769 6.6769 6.8052 6.8052 11.6706 11.6706 12.5046 12.5046 12.8630 12.8630 13.0843 13.0844 13.4176 13.4181 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 0.0000 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 0.2309-0.2483 ( 5957 PWs) bands (ev): -20.2641 -20.2641 -20.1812 -20.1812 -18.4554 -18.4554 -18.1089 -18.1089 -18.0971 -18.0971 -17.9884 -17.9884 -17.9057 -17.9057 -17.8470 -17.8470 -5.1073 -5.1073 -4.9026 -4.9026 -4.3402 -4.3402 -4.2757 -4.2757 -4.0762 -4.0762 -4.0093 -4.0093 -2.5231 -2.5231 -2.4385 -2.4385 -1.8777 -1.8777 -1.2864 -1.2864 -1.2172 -1.2172 -1.0252 -1.0252 -0.4019 -0.4019 -0.0966 -0.0966 0.0118 0.0118 1.0156 1.0156 1.0384 1.0384 1.0838 1.0838 1.1708 1.1708 1.2389 1.2389 1.2839 1.2839 1.5970 1.5970 1.6569 1.6569 1.6952 1.6952 3.2676 3.2676 3.3502 3.3502 3.9715 3.9715 6.7794 6.7794 6.8929 6.8929 9.9747 9.9747 12.4660 12.4660 12.5452 12.5452 12.8828 12.8828 13.0992 13.0992 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 0.0000 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 0.2309-0.4965 ( 5960 PWs) bands (ev): -20.2346 -20.2346 -20.1906 -20.1906 -18.4417 -18.4417 -18.1275 -18.1275 -18.1148 -18.1148 -17.9815 -17.9815 -17.8910 -17.8910 -17.8727 -17.8727 -5.0782 -5.0782 -4.9718 -4.9718 -4.2938 -4.2938 -4.2536 -4.2536 -4.1579 -4.1579 -4.0919 -4.0919 -2.5044 -2.5044 -2.4549 -2.4549 -1.8448 -1.8448 -1.2924 -1.2924 -1.2198 -1.2198 -0.9041 -0.9041 -0.3792 -0.3792 -0.0516 -0.0516 0.0234 0.0234 0.8212 0.8212 1.0718 1.0718 1.0817 1.0817 1.1989 1.1989 1.3093 1.3093 1.3860 1.3860 1.5363 1.5363 1.6597 1.6597 1.6968 1.6968 3.2660 3.2660 3.3308 3.3308 3.9720 3.9720 6.7633 6.7633 6.8589 6.8589 10.9488 10.9488 12.0997 12.0997 12.3381 12.3381 12.7468 12.7469 12.8656 12.8659 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 0.0000 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 0.4619-0.2483 ( 5949 PWs) bands (ev): -20.2361 -20.2361 -20.1951 -20.1951 -18.4653 -18.4653 -18.1273 -18.1273 -18.0954 -18.0954 -17.9971 -17.9971 -17.9142 -17.9142 -17.8286 -17.8286 -5.0313 -5.0313 -4.9230 -4.9230 -4.2666 -4.2666 -4.1724 -4.1724 -4.0536 -4.0536 -4.0024 -4.0024 -2.5676 -2.5676 -2.4583 -2.4583 -1.8266 -1.8266 -1.3794 -1.3794 -1.2581 -1.2581 -1.0208 -1.0208 -0.3896 -0.3896 -0.0901 -0.0901 0.1266 0.1266 0.7818 0.7818 0.8904 0.8904 1.0457 1.0457 1.1733 1.1733 1.2347 1.2347 1.2790 1.2790 1.5048 1.5048 1.5642 1.5642 1.6878 1.6878 3.2685 3.2685 3.3912 3.3912 4.0106 4.0106 6.6421 6.6421 6.8892 6.8892 10.8819 10.8819 12.0242 12.0242 12.9225 12.9225 12.9506 12.9506 13.4019 13.4019 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 0.0000 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 0.4619-0.4965 ( 5962 PWs) bands (ev): -20.2183 -20.2183 -20.1952 -20.1952 -18.4300 -18.4300 -18.1463 -18.1463 -18.1142 -18.1142 -17.9966 -17.9966 -17.9025 -17.9025 -17.8636 -17.8636 -5.0431 -5.0431 -4.9569 -4.9569 -4.3055 -4.3055 -4.1868 -4.1868 -4.0674 -4.0674 -4.0301 -4.0301 -2.5267 -2.5267 -2.4378 -2.4378 -1.7682 -1.7682 -1.4252 -1.4252 -1.2350 -1.2350 -0.8675 -0.8675 -0.4416 -0.4416 -0.0994 -0.0994 0.0763 0.0763 0.7771 0.7771 0.9440 0.9440 0.9543 0.9543 1.1446 1.1446 1.2795 1.2795 1.4195 1.4195 1.4454 1.4454 1.5695 1.5695 1.7012 1.7012 3.2375 3.2375 3.4012 3.4012 4.0161 4.0161 6.6505 6.6505 6.8623 6.8623 11.4470 11.4470 12.2607 12.2607 12.8348 12.8348 13.2403 13.2403 13.3009 13.3011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1391 ev ! total energy = -476.27830139 Ry Harris-Foulkes estimate = -476.27830139 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -195.21539527 Ry hartree contribution = 139.92885234 Ry xc contribution = -119.98042922 Ry ewald contribution = -301.01132923 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb2PtF6.save init_run : 2.12s CPU 2.33s WALL ( 1 calls) electrons : 49.79s CPU 51.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.63s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 41.70s CPU 42.27s WALL ( 9 calls) sum_band : 6.82s CPU 7.48s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.19s CPU 1.95s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.11s WALL ( 361 calls) cegterg : 40.54s CPU 40.96s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.71s WALL ( 171 calls) addusdens : 0.85s CPU 1.47s WALL ( 9 calls) Called by *egterg: h_psi : 26.62s CPU 27.01s WALL ( 835 calls) s_psi : 1.48s CPU 1.42s WALL ( 835 calls) g_psi : 0.06s CPU 0.05s WALL ( 645 calls) cdiaghg : 9.69s CPU 9.80s WALL ( 816 calls) cegterg:over : 1.37s CPU 1.43s WALL ( 645 calls) cegterg:upda : 1.26s CPU 1.18s WALL ( 645 calls) cegterg:last : 0.39s CPU 0.39s WALL ( 171 calls) cdiaghg:chol : 0.55s CPU 0.58s WALL ( 816 calls) cdiaghg:inve : 0.40s CPU 0.40s WALL ( 816 calls) cdiaghg:para : 0.76s CPU 0.73s WALL ( 1632 calls) Called by h_psi: h_psi:vloc : 23.42s CPU 23.82s WALL ( 835 calls) h_psi:vnl : 3.13s CPU 3.09s WALL ( 835 calls) add_vuspsi : 1.62s CPU 1.57s WALL ( 835 calls) General routines calbec : 2.03s CPU 2.05s WALL ( 1006 calls) fft : 0.31s CPU 0.29s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 25.74s CPU 26.15s WALL ( 188092 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 7.85s CPU 7.74s WALL ( 188462 calls) PWSCF : 55.70s CPU 59.16s WALL This run was terminated on: 18: 4:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=