Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:18 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 136 58 16 6343 1787 268 Max 137 59 17 6348 1813 273 Sum 4927 2107 595 228489 64767 9721 bravais-lattice index = 14 lattice parameter (alat) = 11.4516 a.u. unit-cell volume = 1061.8887 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 11.451560 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), 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 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 228489 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 452, 94) NL pseudopotentials 0.64 Mb ( 226, 186) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6348) G-vector shells 0.01 Mb ( 1146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 452, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.53 Mb ( 186, 2, 94) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 77.95392, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 62.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 14.3 secs total energy = -669.91204747 Ry Harris-Foulkes estimate = -670.71898417 Ry estimated scf accuracy < 1.08493848 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 3.6 total cpu time spent up to now is 22.4 secs total energy = -669.95825697 Ry Harris-Foulkes estimate = -671.02098855 Ry estimated scf accuracy < 2.46386162 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.2 total cpu time spent up to now is 29.4 secs total energy = -670.44725054 Ry Harris-Foulkes estimate = -670.47874593 Ry estimated scf accuracy < 0.06859950 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-05, avg # of iterations = 5.9 total cpu time spent up to now is 37.7 secs total energy = -670.46270143 Ry Harris-Foulkes estimate = -670.46371793 Ry estimated scf accuracy < 0.00347972 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 4.4 total cpu time spent up to now is 46.2 secs total energy = -670.46345826 Ry Harris-Foulkes estimate = -670.46346271 Ry estimated scf accuracy < 0.00003035 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.3 total cpu time spent up to now is 54.0 secs total energy = -670.46346776 Ry Harris-Foulkes estimate = -670.46346715 Ry estimated scf accuracy < 0.00000263 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.0 secs total energy = -670.46346821 Ry Harris-Foulkes estimate = -670.46346817 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.2 total cpu time spent up to now is 68.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -82.3466 -82.3466 -51.1945 -51.1945 -46.7416 -46.7416 -46.7416 -46.7416 -20.7835 -20.7835 -20.6880 -20.6880 -19.1511 -19.1511 -18.7925 -18.7925 -18.7925 -18.7925 -18.4624 -18.4624 -18.3912 -18.3912 -18.3912 -18.3912 -5.6804 -5.6804 -5.4167 -5.4167 -4.9290 -4.9290 -4.9290 -4.9290 -4.5638 -4.5638 -4.5638 -4.5638 -3.3718 -3.3718 -3.3718 -3.3718 -2.2247 -2.2247 -2.2247 -2.2247 -2.2198 -2.2198 -1.9787 -1.9787 -0.6712 -0.6712 -0.5335 -0.5335 -0.5335 -0.5335 0.6194 0.6194 0.6194 0.6194 0.6486 0.6486 0.6920 0.6920 0.7827 0.7827 0.7827 0.7827 1.3083 1.3083 1.3404 1.3404 1.3404 1.3404 3.0813 3.0813 3.0813 3.0813 3.2812 3.2812 6.9038 6.9038 6.9038 6.9038 9.0243 9.0243 11.4488 11.4488 11.4488 11.4488 12.1949 12.1950 12.2032 12.2032 12.2032 12.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 8075 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7685 -20.7685 -20.6921 -20.6921 -19.1645 -19.1645 -18.7955 -18.7955 -18.7955 -18.7955 -18.4623 -18.4623 -18.3933 -18.3933 -18.3884 -18.3884 -5.6273 -5.6273 -5.4201 -5.4201 -4.8774 -4.8774 -4.8313 -4.8313 -4.5780 -4.5780 -4.5524 -4.5524 -3.3838 -3.3838 -3.3835 -3.3835 -2.3306 -2.3306 -2.2617 -2.2617 -2.2469 -2.2469 -1.9163 -1.9163 -0.6897 -0.6897 -0.5533 -0.5533 -0.5012 -0.5012 0.5882 0.5882 0.6002 0.6002 0.6058 0.6058 0.6515 0.6515 0.7209 0.7209 0.7690 0.7690 1.2793 1.2793 1.3096 1.3096 1.3162 1.3162 3.0641 3.0641 3.0895 3.0895 3.2852 3.2852 6.8643 6.8643 6.8658 6.8658 9.4485 9.4485 11.7033 11.7033 11.7071 11.7071 12.1082 12.1082 12.4664 12.4664 12.4699 12.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 8099 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7358 -20.7358 -20.7069 -20.7069 -19.1865 -19.1865 -18.8002 -18.8002 -18.8002 -18.8002 -18.4628 -18.4628 -18.3959 -18.3959 -18.3839 -18.3839 -5.5241 -5.5241 -5.4404 -5.4404 -4.7717 -4.7717 -4.6372 -4.6372 -4.6190 -4.6190 -4.5462 -4.5462 -3.4056 -3.4056 -3.4036 -3.4036 -2.5312 -2.5312 -2.3226 -2.3226 -2.2902 -2.2902 -1.7999 -1.7999 -0.7865 -0.7865 -0.5207 -0.5207 -0.4479 -0.4479 0.4010 0.4010 0.5411 0.5411 0.5519 0.5519 0.6817 0.6817 0.6902 0.6902 0.7503 0.7503 1.2268 1.2268 1.2556 1.2556 1.2763 1.2763 3.0328 3.0328 3.1018 3.1018 3.2929 3.2929 6.8034 6.8034 6.8074 6.8074 10.4771 10.4771 11.5912 11.5912 12.3547 12.3547 12.3657 12.3657 12.9441 12.9441 12.9485 12.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 8075 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7685 -20.7685 -20.6921 -20.6921 -19.1645 -19.1645 -18.7955 -18.7955 -18.7955 -18.7955 -18.4623 -18.4623 -18.3933 -18.3933 -18.3884 -18.3884 -5.6273 -5.6273 -5.4201 -5.4201 -4.8774 -4.8774 -4.8313 -4.8313 -4.5780 -4.5780 -4.5524 -4.5524 -3.3838 -3.3838 -3.3835 -3.3835 -2.3306 -2.3306 -2.2617 -2.2617 -2.2469 -2.2469 -1.9163 -1.9163 -0.6897 -0.6897 -0.5533 -0.5533 -0.5012 -0.5012 0.5882 0.5882 0.6002 0.6002 0.6058 0.6058 0.6515 0.6515 0.7209 0.7209 0.7690 0.7690 1.2793 1.2793 1.3096 1.3096 1.3162 1.3162 3.0641 3.0641 3.0895 3.0895 3.2852 3.2852 6.8643 6.8643 6.8658 6.8658 9.4485 9.4485 11.7033 11.7033 11.7071 11.7071 12.1082 12.1082 12.4664 12.4664 12.4699 12.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 8112 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7643 -20.7643 -20.6926 -20.6926 -19.1691 -19.1691 -18.8013 -18.8013 -18.7917 -18.7917 -18.4621 -18.4621 -18.3932 -18.3932 -18.3883 -18.3883 -5.6114 -5.6114 -5.4196 -5.4196 -4.8581 -4.8581 -4.8018 -4.8018 -4.5801 -4.5801 -4.5481 -4.5481 -3.4038 -3.4038 -3.3720 -3.3720 -2.3381 -2.3381 -2.2977 -2.2977 -2.2589 -2.2589 -1.8984 -1.8984 -0.6678 -0.6678 -0.5490 -0.5490 -0.5295 -0.5295 0.5825 0.5825 0.5891 0.5891 0.6111 0.6111 0.6331 0.6331 0.7094 0.7094 0.7437 0.7437 1.2611 1.2611 1.2876 1.2876 1.3294 1.3294 3.0433 3.0433 3.1029 3.1029 3.2919 3.2919 6.7802 6.7802 6.9096 6.9096 9.5827 9.5827 11.6749 11.6749 11.8432 11.8432 12.1191 12.1191 12.6006 12.6006 12.6069 12.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 8113 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7400 -20.7400 -20.7009 -20.7009 -19.1886 -19.1886 -18.8070 -18.8070 -18.7944 -18.7944 -18.4620 -18.4620 -18.3949 -18.3949 -18.3853 -18.3853 -5.5302 -5.5302 -5.4281 -5.4281 -4.7696 -4.7696 -4.6449 -4.6449 -4.6032 -4.6032 -4.5372 -4.5372 -3.4286 -3.4286 -3.3850 -3.3850 -2.4908 -2.4908 -2.3668 -2.3668 -2.3045 -2.3045 -1.8012 -1.8012 -0.7090 -0.7090 -0.5628 -0.5628 -0.4825 -0.4825 0.4513 0.4513 0.5391 0.5391 0.5863 0.5863 0.6427 0.6427 0.6599 0.6599 0.7124 0.7124 1.2135 1.2135 1.2405 1.2405 1.3008 1.3008 3.0212 3.0212 3.1087 3.1087 3.3006 3.3006 6.6913 6.6913 6.8737 6.8737 10.3903 10.3903 11.9133 11.9133 12.0679 12.0679 12.4119 12.4119 12.6391 12.6391 13.1036 13.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 8135 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7209 -20.7209 -20.7140 -20.7140 -19.1961 -19.1961 -18.8050 -18.8050 -18.7998 -18.7998 -18.4619 -18.4619 -18.3945 -18.3945 -18.3851 -18.3851 -5.4825 -5.4825 -5.4463 -5.4463 -4.7127 -4.7127 -4.6345 -4.6345 -4.5735 -4.5735 -4.5371 -4.5371 -3.4258 -3.4258 -3.4045 -3.4045 -2.5511 -2.5511 -2.4046 -2.4046 -2.3213 -2.3213 -1.7599 -1.7599 -0.7431 -0.7431 -0.5426 -0.5426 -0.4695 -0.4695 0.4206 0.4206 0.5392 0.5392 0.5522 0.5522 0.6096 0.6096 0.6520 0.6520 0.7107 0.7107 1.2076 1.2076 1.2384 1.2384 1.2614 1.2614 3.0375 3.0375 3.0940 3.0940 3.2959 3.2959 6.7183 6.7183 6.8088 6.8088 11.0911 11.0911 11.5162 11.5162 12.2806 12.2806 12.7082 12.7082 12.7247 12.7247 12.9960 12.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 8102 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7486 -20.7486 -20.6986 -20.6986 -19.1810 -19.1810 -18.8005 -18.8005 -18.7978 -18.7978 -18.4620 -18.4620 -18.3943 -18.3943 -18.3864 -18.3864 -5.5596 -5.5596 -5.4260 -5.4260 -4.8019 -4.8019 -4.7079 -4.7079 -4.5950 -4.5950 -4.5427 -4.5427 -3.4024 -3.4024 -3.3965 -3.3965 -2.4330 -2.4330 -2.3443 -2.3443 -2.2829 -2.2829 -1.8361 -1.8361 -0.7035 -0.7035 -0.5780 -0.5780 -0.4682 -0.4682 0.5111 0.5111 0.5471 0.5471 0.5990 0.5990 0.6412 0.6412 0.6567 0.6567 0.7375 0.7375 1.2422 1.2422 1.2723 1.2723 1.2878 1.2878 3.0513 3.0513 3.0917 3.0917 3.2902 3.2902 6.8024 6.8024 6.8232 6.8232 10.0717 10.0717 11.9076 11.9076 12.1764 12.1764 12.2018 12.2018 12.5018 12.5018 12.8339 12.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 8099 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7358 -20.7358 -20.7069 -20.7069 -19.1865 -19.1865 -18.8002 -18.8002 -18.8002 -18.8002 -18.4628 -18.4628 -18.3959 -18.3959 -18.3839 -18.3839 -5.5241 -5.5241 -5.4404 -5.4404 -4.7717 -4.7717 -4.6372 -4.6372 -4.6190 -4.6190 -4.5462 -4.5462 -3.4056 -3.4056 -3.4036 -3.4036 -2.5312 -2.5312 -2.3226 -2.3226 -2.2902 -2.2902 -1.7999 -1.7999 -0.7865 -0.7865 -0.5207 -0.5207 -0.4479 -0.4479 0.4010 0.4010 0.5411 0.5411 0.5519 0.5519 0.6817 0.6817 0.6902 0.6902 0.7503 0.7503 1.2268 1.2268 1.2556 1.2556 1.2763 1.2763 3.0328 3.0328 3.1018 3.1018 3.2929 3.2929 6.8034 6.8034 6.8074 6.8074 10.4771 10.4771 11.5912 11.5912 12.3547 12.3547 12.3657 12.3657 12.9441 12.9441 12.9485 12.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 8113 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7400 -20.7400 -20.7009 -20.7009 -19.1886 -19.1886 -18.8070 -18.8070 -18.7944 -18.7944 -18.4620 -18.4620 -18.3949 -18.3949 -18.3853 -18.3853 -5.5302 -5.5302 -5.4281 -5.4281 -4.7696 -4.7696 -4.6449 -4.6449 -4.6032 -4.6032 -4.5372 -4.5372 -3.4286 -3.4286 -3.3850 -3.3850 -2.4908 -2.4908 -2.3668 -2.3668 -2.3045 -2.3045 -1.8012 -1.8012 -0.7090 -0.7090 -0.5628 -0.5628 -0.4825 -0.4825 0.4513 0.4513 0.5391 0.5391 0.5863 0.5863 0.6427 0.6427 0.6599 0.6599 0.7124 0.7124 1.2135 1.2135 1.2405 1.2405 1.3008 1.3008 3.0212 3.0212 3.1087 3.1087 3.3006 3.3006 6.6913 6.6913 6.8737 6.8737 10.3903 10.3903 11.9133 11.9133 12.0679 12.0679 12.4119 12.4120 12.6391 12.6391 13.1036 13.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 8132 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7322 -20.7322 -20.6999 -20.6999 -19.1995 -19.1995 -18.8152 -18.8152 -18.7903 -18.7903 -18.4622 -18.4622 -18.3965 -18.3965 -18.3830 -18.3830 -5.4979 -5.4979 -5.4236 -5.4236 -4.7328 -4.7328 -4.6072 -4.6072 -4.5558 -4.5558 -4.5224 -4.5224 -3.4613 -3.4613 -3.3726 -3.3726 -2.5633 -2.5633 -2.4220 -2.4220 -2.3203 -2.3203 -1.7548 -1.7548 -0.6688 -0.6688 -0.5814 -0.5814 -0.5137 -0.5137 0.3686 0.3686 0.5165 0.5165 0.6061 0.6061 0.6254 0.6254 0.6597 0.6597 0.6862 0.6862 1.1701 1.1701 1.1965 1.1965 1.3216 1.3216 2.9653 2.9653 3.1379 3.1379 3.3238 3.3238 6.5397 6.5397 6.9183 6.9183 10.7832 10.7832 11.8832 11.8832 12.0745 12.0745 12.4752 12.4752 12.6204 12.6204 13.5195 13.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 8126 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7219 -20.7219 -20.7064 -20.7064 -19.2042 -19.2042 -18.8142 -18.8142 -18.7937 -18.7937 -18.4617 -18.4617 -18.3951 -18.3951 -18.3842 -18.3842 -5.4702 -5.4702 -5.4314 -5.4314 -4.6907 -4.6907 -4.6251 -4.6251 -4.5428 -4.5428 -4.4979 -4.4979 -3.4603 -3.4603 -3.3853 -3.3853 -2.5776 -2.5776 -2.4632 -2.4632 -2.3419 -2.3419 -1.7301 -1.7301 -0.6738 -0.6738 -0.5700 -0.5700 -0.5177 -0.5177 0.3915 0.3915 0.5228 0.5228 0.5812 0.5812 0.5951 0.5951 0.6249 0.6249 0.6778 0.6778 1.1690 1.1690 1.1956 1.1956 1.2971 1.2971 2.9874 2.9874 3.1232 3.1232 3.3160 3.3160 6.5572 6.5572 6.8783 6.8783 11.3364 11.3364 11.7582 11.7582 12.1491 12.1491 12.3295 12.3295 12.6415 12.6415 13.5500 13.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 8135 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7209 -20.7209 -20.7140 -20.7140 -19.1961 -19.1961 -18.8050 -18.8050 -18.7998 -18.7998 -18.4619 -18.4619 -18.3945 -18.3945 -18.3851 -18.3851 -5.4825 -5.4825 -5.4463 -5.4463 -4.7127 -4.7127 -4.6345 -4.6345 -4.5735 -4.5735 -4.5371 -4.5371 -3.4258 -3.4258 -3.4045 -3.4045 -2.5511 -2.5511 -2.4046 -2.4046 -2.3213 -2.3213 -1.7599 -1.7599 -0.7431 -0.7431 -0.5426 -0.5426 -0.4695 -0.4695 0.4206 0.4206 0.5392 0.5392 0.5522 0.5522 0.6096 0.6096 0.6520 0.6520 0.7107 0.7107 1.2076 1.2076 1.2384 1.2384 1.2614 1.2614 3.0375 3.0375 3.0940 3.0940 3.2959 3.2959 6.7183 6.7183 6.8088 6.8088 11.0911 11.0911 11.5162 11.5162 12.2806 12.2806 12.7082 12.7082 12.7247 12.7247 12.9960 12.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 8113 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7400 -20.7400 -20.7009 -20.7009 -19.1886 -19.1886 -18.8070 -18.8070 -18.7944 -18.7944 -18.4620 -18.4620 -18.3949 -18.3949 -18.3853 -18.3853 -5.5302 -5.5302 -5.4281 -5.4281 -4.7696 -4.7696 -4.6449 -4.6449 -4.6032 -4.6032 -4.5372 -4.5372 -3.4286 -3.4286 -3.3850 -3.3850 -2.4908 -2.4908 -2.3668 -2.3668 -2.3045 -2.3045 -1.8012 -1.8012 -0.7090 -0.7090 -0.5628 -0.5628 -0.4825 -0.4825 0.4513 0.4513 0.5391 0.5391 0.5863 0.5863 0.6427 0.6427 0.6599 0.6599 0.7124 0.7124 1.2135 1.2135 1.2405 1.2405 1.3008 1.3008 3.0212 3.0212 3.1087 3.1087 3.3006 3.3006 6.6913 6.6913 6.8737 6.8737 10.3903 10.3903 11.9133 11.9133 12.0679 12.0679 12.4119 12.4120 12.6391 12.6391 13.1036 13.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8102 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7486 -20.7486 -20.6986 -20.6986 -19.1810 -19.1810 -18.8005 -18.8005 -18.7978 -18.7978 -18.4620 -18.4620 -18.3943 -18.3943 -18.3864 -18.3864 -5.5596 -5.5596 -5.4260 -5.4260 -4.8019 -4.8019 -4.7079 -4.7079 -4.5950 -4.5950 -4.5427 -4.5427 -3.4024 -3.4024 -3.3965 -3.3965 -2.4330 -2.4330 -2.3443 -2.3443 -2.2829 -2.2829 -1.8361 -1.8361 -0.7035 -0.7035 -0.5780 -0.5780 -0.4682 -0.4682 0.5111 0.5111 0.5471 0.5471 0.5990 0.5990 0.6412 0.6412 0.6567 0.6567 0.7375 0.7375 1.2422 1.2422 1.2723 1.2723 1.2878 1.2878 3.0513 3.0513 3.0917 3.0917 3.2902 3.2902 6.8024 6.8024 6.8232 6.8232 10.0717 10.0717 11.9076 11.9076 12.1764 12.1764 12.2018 12.2018 12.5018 12.5018 12.8340 12.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 8144 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7224 -20.7224 -20.7083 -20.7083 -19.2011 -19.2011 -18.8105 -18.8105 -18.7965 -18.7965 -18.4614 -18.4614 -18.3937 -18.3937 -18.3858 -18.3858 -5.4770 -5.4770 -5.4343 -5.4343 -4.6974 -4.6974 -4.6254 -4.6254 -4.5598 -4.5598 -4.5150 -4.5150 -3.4464 -3.4464 -3.3942 -3.3942 -2.5400 -2.5400 -2.4609 -2.4609 -2.3410 -2.3410 -1.7433 -1.7433 -0.6783 -0.6783 -0.5761 -0.5761 -0.5025 -0.5025 0.4460 0.4460 0.5361 0.5361 0.5645 0.5645 0.5807 0.5807 0.6186 0.6186 0.6784 0.6784 1.1779 1.1779 1.2297 1.2297 1.2744 1.2744 3.0230 3.0230 3.0991 3.0991 3.3060 3.3060 6.6243 6.6243 6.8454 6.8454 11.1734 11.1734 11.9438 11.9438 12.0305 12.0305 12.4227 12.4227 12.7436 12.7436 13.0639 13.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 8135 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7209 -20.7209 -20.7140 -20.7140 -19.1961 -19.1961 -18.8050 -18.8050 -18.7998 -18.7998 -18.4619 -18.4619 -18.3945 -18.3945 -18.3851 -18.3851 -5.4825 -5.4825 -5.4463 -5.4463 -4.7127 -4.7127 -4.6345 -4.6345 -4.5735 -4.5735 -4.5371 -4.5371 -3.4258 -3.4258 -3.4045 -3.4045 -2.5511 -2.5511 -2.4046 -2.4046 -2.3213 -2.3213 -1.7599 -1.7599 -0.7431 -0.7431 -0.5426 -0.5426 -0.4695 -0.4695 0.4206 0.4206 0.5392 0.5392 0.5522 0.5522 0.6096 0.6096 0.6520 0.6520 0.7107 0.7107 1.2076 1.2076 1.2384 1.2384 1.2614 1.2614 3.0375 3.0375 3.0940 3.0940 3.2959 3.2959 6.7183 6.7183 6.8088 6.8088 11.0911 11.0911 11.5162 11.5162 12.2806 12.2806 12.7082 12.7082 12.7247 12.7247 12.9960 12.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 8144 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7224 -20.7224 -20.7083 -20.7083 -19.2011 -19.2011 -18.8105 -18.8105 -18.7965 -18.7965 -18.4614 -18.4614 -18.3937 -18.3937 -18.3858 -18.3858 -5.4770 -5.4770 -5.4343 -5.4343 -4.6974 -4.6974 -4.6254 -4.6254 -4.5598 -4.5598 -4.5150 -4.5150 -3.4464 -3.4464 -3.3942 -3.3942 -2.5400 -2.5400 -2.4609 -2.4609 -2.3410 -2.3410 -1.7433 -1.7433 -0.6783 -0.6783 -0.5761 -0.5761 -0.5025 -0.5025 0.4460 0.4460 0.5361 0.5361 0.5645 0.5645 0.5807 0.5807 0.6186 0.6186 0.6784 0.6784 1.1779 1.1779 1.2297 1.2297 1.2744 1.2744 3.0230 3.0230 3.0991 3.0991 3.3060 3.3060 6.6243 6.6243 6.8454 6.8454 11.1734 11.1734 11.9438 11.9438 12.0305 12.0305 12.4227 12.4227 12.7436 12.7436 13.0639 13.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 8126 PWs) bands (ev): -82.3467 -82.3467 -51.1946 -51.1946 -46.7416 -46.7416 -46.7416 -46.7416 -20.7219 -20.7219 -20.7064 -20.7064 -19.2042 -19.2042 -18.8142 -18.8142 -18.7937 -18.7937 -18.4617 -18.4617 -18.3951 -18.3951 -18.3842 -18.3842 -5.4702 -5.4702 -5.4314 -5.4314 -4.6907 -4.6907 -4.6251 -4.6251 -4.5428 -4.5428 -4.4979 -4.4979 -3.4603 -3.4603 -3.3853 -3.3853 -2.5776 -2.5776 -2.4632 -2.4632 -2.3419 -2.3419 -1.7301 -1.7301 -0.6738 -0.6738 -0.5700 -0.5700 -0.5177 -0.5177 0.3915 0.3915 0.5228 0.5228 0.5812 0.5812 0.5951 0.5951 0.6249 0.6249 0.6778 0.6778 1.1690 1.1690 1.1956 1.1956 1.2971 1.2971 2.9874 2.9874 3.1232 3.1232 3.3160 3.3160 6.5572 6.5572 6.8783 6.8783 11.3364 11.3364 11.7582 11.7582 12.1491 12.1491 12.3295 12.3295 12.6415 12.6415 13.5499 13.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5819 ev ! total energy = -670.46346823 Ry Harris-Foulkes estimate = -670.46346823 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.71440671 Ry hartree contribution = 291.83256684 Ry xc contribution = -127.48752163 Ry ewald contribution = -320.09410673 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2PdF6.save init_run : 2.74s CPU 2.90s WALL ( 1 calls) electrons : 60.50s CPU 62.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.03s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 50.33s CPU 50.94s WALL ( 8 calls) sum_band : 8.60s CPU 9.49s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.14s WALL ( 9 calls) newd : 1.39s CPU 2.34s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 323 calls) cegterg : 48.88s CPU 49.28s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.65s WALL ( 152 calls) addusdens : 0.94s CPU 1.75s WALL ( 8 calls) Called by *egterg: h_psi : 32.93s CPU 33.22s WALL ( 755 calls) s_psi : 1.66s CPU 1.65s WALL ( 755 calls) g_psi : 0.10s CPU 0.07s WALL ( 584 calls) cdiaghg : 10.18s CPU 10.29s WALL ( 736 calls) cegterg:over : 2.08s CPU 2.03s WALL ( 584 calls) cegterg:upda : 1.60s CPU 1.63s WALL ( 584 calls) cegterg:last : 0.55s CPU 0.56s WALL ( 152 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 736 calls) cdiaghg:inve : 0.45s CPU 0.44s WALL ( 736 calls) cdiaghg:para : 0.80s CPU 0.78s WALL ( 1472 calls) Called by h_psi: h_psi:vloc : 29.08s CPU 29.43s WALL ( 755 calls) h_psi:vnl : 3.68s CPU 3.65s WALL ( 755 calls) add_vuspsi : 1.84s CPU 1.81s WALL ( 755 calls) General routines calbec : 2.48s CPU 2.47s WALL ( 907 calls) fft : 0.31s CPU 0.32s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 31.06s CPU 31.50s WALL ( 185824 calls) interpolate : 0.10s CPU 0.10s WALL ( 68 calls) Parallel routines fft_scatter : 9.94s CPU 10.25s WALL ( 186155 calls) PWSCF : 1m 7.60s CPU 1m12.32s WALL This run was terminated on: 18: 4:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=