Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:15 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 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 79 50 14 2819 1415 214 Max 80 51 15 2824 1426 217 Sum 2869 1813 511 101597 51109 7727 bravais-lattice index = 14 lattice parameter (alat) = 11.4683 a.u. unit-cell volume = 1066.5420 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.468263 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 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: 101597 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51109 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 360, 76) NL pseudopotentials 0.46 Mb ( 180, 166) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2823) G-vector shells 0.00 Mb ( 629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 360, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 166, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.95360, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 8.5 secs total energy = -422.72992305 Ry Harris-Foulkes estimate = -423.50904276 Ry estimated scf accuracy < 1.03819019 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 4.4 total cpu time spent up to now is 14.0 secs total energy = -423.00806541 Ry Harris-Foulkes estimate = -423.48828398 Ry estimated scf accuracy < 0.97479046 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 2.4 total cpu time spent up to now is 18.3 secs total energy = -423.20798630 Ry Harris-Foulkes estimate = -423.20870081 Ry estimated scf accuracy < 0.00443419 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 10.6 total cpu time spent up to now is 27.8 secs total energy = -423.21001395 Ry Harris-Foulkes estimate = -423.21017195 Ry estimated scf accuracy < 0.00033957 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 2.6 total cpu time spent up to now is 32.2 secs total energy = -423.21006503 Ry Harris-Foulkes estimate = -423.21006913 Ry estimated scf accuracy < 0.00002630 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.2 secs total energy = -423.21006859 Ry Harris-Foulkes estimate = -423.21006757 Ry estimated scf accuracy < 0.00000237 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -423.21006895 Ry Harris-Foulkes estimate = -423.21006905 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 45.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -21.9120 -21.9120 -21.7911 -21.7911 -20.7730 -20.7730 -19.7964 -19.7964 -19.7849 -19.7849 -19.7849 -19.7849 -19.2580 -19.2580 -19.2580 -19.2580 -6.7291 -6.7291 -6.5281 -6.5281 -5.9275 -5.9275 -5.9275 -5.9275 -5.9163 -5.9163 -5.6859 -5.6859 -5.6859 -5.6859 -2.9861 -2.9861 -2.9051 -2.9051 -2.9051 -2.9051 -1.3610 -1.3610 -1.2984 -1.2984 -1.2984 -1.2984 -0.6837 -0.6837 -0.6837 -0.6837 -0.3398 -0.3398 -0.3398 -0.3398 -0.3100 -0.3100 -0.2158 -0.2158 -0.1293 -0.1293 -0.1293 -0.1293 0.3148 0.3148 0.3475 0.3475 0.3475 0.3475 6.7604 6.7604 10.2513 10.2513 10.3348 10.3348 10.3348 10.3348 10.6804 10.6804 10.7107 10.7107 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 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 ( 6357 PWs) bands (ev): -21.8917 -21.8917 -21.7952 -21.7952 -20.7932 -20.7932 -19.7964 -19.7964 -19.7856 -19.7856 -19.7827 -19.7827 -19.2613 -19.2613 -19.2613 -19.2613 -6.6864 -6.6864 -6.5255 -6.5255 -5.9007 -5.9007 -5.8869 -5.8869 -5.8500 -5.8500 -5.6873 -5.6873 -5.6456 -5.6456 -3.0148 -3.0148 -2.9243 -2.9243 -2.8894 -2.8894 -1.4300 -1.4300 -1.3564 -1.3564 -1.3281 -1.3281 -0.7188 -0.7188 -0.7187 -0.7187 -0.3711 -0.3711 -0.3581 -0.3581 -0.3098 -0.3098 -0.3070 -0.3070 -0.1914 -0.1914 -0.1447 -0.1447 0.2868 0.2868 0.3187 0.3187 0.3235 0.3235 7.1336 7.1336 10.1326 10.1326 10.5872 10.5872 10.5906 10.5906 10.8177 10.8177 10.9885 10.9885 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 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 ( 6378 PWs) bands (ev): -21.8482 -21.8482 -21.8111 -21.8111 -20.8273 -20.8273 -19.7987 -19.7987 -19.7844 -19.7844 -19.7791 -19.7791 -19.2666 -19.2666 -19.2666 -19.2666 -6.5999 -6.5999 -6.5380 -6.5380 -5.8689 -5.8689 -5.7962 -5.7962 -5.7139 -5.7139 -5.7028 -5.7028 -5.5970 -5.5970 -3.1161 -3.1161 -2.9011 -2.9011 -2.8626 -2.8626 -1.6100 -1.6100 -1.3955 -1.3955 -1.3788 -1.3788 -0.7808 -0.7808 -0.7806 -0.7806 -0.5110 -0.5110 -0.4191 -0.4191 -0.4079 -0.4079 -0.2780 -0.2780 -0.2240 -0.2240 -0.1676 -0.1676 0.2424 0.2424 0.2758 0.2758 0.2849 0.2849 7.9057 7.9057 9.6987 9.6987 11.1252 11.1252 11.2116 11.2116 11.2190 11.2190 11.6057 11.6057 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 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 ( 6357 PWs) bands (ev): -21.8917 -21.8917 -21.7952 -21.7952 -20.7932 -20.7932 -19.7964 -19.7964 -19.7856 -19.7856 -19.7827 -19.7827 -19.2613 -19.2613 -19.2613 -19.2613 -6.6864 -6.6864 -6.5255 -6.5255 -5.9007 -5.9007 -5.8869 -5.8869 -5.8500 -5.8500 -5.6873 -5.6873 -5.6456 -5.6456 -3.0148 -3.0148 -2.9243 -2.9243 -2.8894 -2.8894 -1.4300 -1.4300 -1.3564 -1.3564 -1.3281 -1.3281 -0.7188 -0.7188 -0.7187 -0.7187 -0.3711 -0.3711 -0.3581 -0.3581 -0.3098 -0.3098 -0.3070 -0.3070 -0.1914 -0.1914 -0.1447 -0.1447 0.2868 0.2868 0.3187 0.3187 0.3235 0.3235 7.1336 7.1336 10.1326 10.1326 10.5872 10.5872 10.5906 10.5906 10.8177 10.8177 10.9885 10.9885 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 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 ( 6350 PWs) bands (ev): -21.8857 -21.8857 -21.7955 -21.7955 -20.8002 -20.8002 -19.7966 -19.7966 -19.7869 -19.7869 -19.7807 -19.7807 -19.2677 -19.2677 -19.2570 -19.2570 -6.6749 -6.6749 -6.5232 -6.5232 -5.8911 -5.8911 -5.8833 -5.8833 -5.8240 -5.8240 -5.6578 -5.6578 -5.6541 -5.6541 -2.9922 -2.9922 -2.9281 -2.9281 -2.9176 -2.9176 -1.4628 -1.4628 -1.3597 -1.3597 -1.3446 -1.3446 -0.7786 -0.7786 -0.6833 -0.6833 -0.3766 -0.3766 -0.3497 -0.3497 -0.3273 -0.3273 -0.3272 -0.3272 -0.2038 -0.2038 -0.1697 -0.1697 0.2680 0.2680 0.2954 0.2954 0.3365 0.3365 7.2503 7.2503 10.1037 10.1037 10.5699 10.5699 10.6280 10.6280 11.0358 11.0358 11.0905 11.0905 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 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 ( 6346 PWs) bands (ev): -21.8524 -21.8524 -21.8041 -21.8041 -20.8305 -20.8305 -19.7973 -19.7973 -19.7872 -19.7872 -19.7775 -19.7775 -19.2740 -19.2740 -19.2600 -19.2600 -6.6098 -6.6098 -6.5253 -6.5253 -5.8719 -5.8719 -5.8094 -5.8094 -5.7072 -5.7072 -5.6617 -5.6617 -5.6018 -5.6018 -3.0504 -3.0504 -2.9422 -2.9422 -2.8888 -2.8888 -1.5975 -1.5975 -1.4240 -1.4240 -1.3903 -1.3903 -0.8509 -0.8509 -0.7204 -0.7204 -0.4617 -0.4617 -0.4212 -0.4212 -0.3739 -0.3739 -0.3160 -0.3160 -0.2513 -0.2513 -0.2036 -0.2036 0.2243 0.2243 0.2528 0.2528 0.3090 0.3090 7.8782 7.8782 9.9438 9.9438 10.7388 10.7388 10.9613 10.9613 11.3187 11.3187 11.6551 11.6551 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 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 ( 6375 PWs) bands (ev): -21.8285 -21.8285 -21.8183 -21.8183 -20.8425 -20.8425 -19.7974 -19.7974 -19.7844 -19.7844 -19.7794 -19.7794 -19.2713 -19.2713 -19.2661 -19.2661 -6.5631 -6.5631 -6.5465 -6.5465 -5.8637 -5.8637 -5.7537 -5.7537 -5.6937 -5.6937 -5.6501 -5.6501 -5.5911 -5.5911 -3.0894 -3.0894 -2.9270 -2.9270 -2.8838 -2.8838 -1.6246 -1.6246 -1.4929 -1.4929 -1.4039 -1.4039 -0.8307 -0.8307 -0.7855 -0.7855 -0.4773 -0.4773 -0.4198 -0.4198 -0.4059 -0.4059 -0.3023 -0.3023 -0.2974 -0.2974 -0.2078 -0.2078 0.2188 0.2188 0.2522 0.2522 0.2737 0.2737 8.2137 8.2137 9.8215 9.8215 10.8337 10.8337 11.0741 11.0741 11.5817 11.5817 11.8142 11.8142 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 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 ( 6373 PWs) bands (ev): -21.8645 -21.8645 -21.8017 -21.8017 -20.8187 -20.8187 -19.7963 -19.7963 -19.7864 -19.7864 -19.7802 -19.7802 -19.2669 -19.2669 -19.2635 -19.2635 -6.6320 -6.6320 -6.5258 -6.5258 -5.8853 -5.8853 -5.8173 -5.8173 -5.7610 -5.7610 -5.6783 -5.6783 -5.6123 -5.6123 -3.0419 -3.0419 -2.9541 -2.9541 -2.8706 -2.8706 -1.5253 -1.5253 -1.4227 -1.4227 -1.3729 -1.3729 -0.7822 -0.7822 -0.7463 -0.7463 -0.4133 -0.4133 -0.4015 -0.4015 -0.3602 -0.3602 -0.3150 -0.3150 -0.2522 -0.2522 -0.1780 -0.1780 0.2521 0.2521 0.2833 0.2833 0.2963 0.2963 7.6393 7.6393 10.0021 10.0021 10.7208 10.7208 11.0719 11.0719 11.1071 11.1071 11.2614 11.2614 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 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 ( 6378 PWs) bands (ev): -21.8482 -21.8482 -21.8111 -21.8111 -20.8273 -20.8273 -19.7987 -19.7987 -19.7844 -19.7844 -19.7791 -19.7791 -19.2666 -19.2666 -19.2666 -19.2666 -6.5999 -6.5999 -6.5380 -6.5380 -5.8689 -5.8689 -5.7962 -5.7962 -5.7139 -5.7139 -5.7028 -5.7028 -5.5970 -5.5970 -3.1161 -3.1161 -2.9011 -2.9011 -2.8626 -2.8626 -1.6100 -1.6100 -1.3955 -1.3955 -1.3788 -1.3788 -0.7808 -0.7808 -0.7806 -0.7806 -0.5110 -0.5110 -0.4191 -0.4191 -0.4079 -0.4079 -0.2780 -0.2780 -0.2240 -0.2240 -0.1676 -0.1676 0.2424 0.2424 0.2758 0.2758 0.2849 0.2849 7.9057 7.9057 9.6987 9.6987 11.1252 11.1252 11.2116 11.2117 11.2190 11.2190 11.6057 11.6057 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 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 ( 6346 PWs) bands (ev): -21.8524 -21.8524 -21.8041 -21.8041 -20.8305 -20.8305 -19.7973 -19.7973 -19.7872 -19.7872 -19.7775 -19.7775 -19.2740 -19.2740 -19.2600 -19.2600 -6.6098 -6.6098 -6.5253 -6.5253 -5.8719 -5.8719 -5.8094 -5.8094 -5.7072 -5.7072 -5.6617 -5.6617 -5.6018 -5.6018 -3.0504 -3.0504 -2.9422 -2.9422 -2.8888 -2.8888 -1.5975 -1.5975 -1.4240 -1.4240 -1.3903 -1.3903 -0.8509 -0.8509 -0.7204 -0.7204 -0.4617 -0.4617 -0.4212 -0.4212 -0.3739 -0.3739 -0.3160 -0.3160 -0.2513 -0.2513 -0.2036 -0.2036 0.2243 0.2243 0.2528 0.2528 0.3090 0.3090 7.8782 7.8782 9.9438 9.9438 10.7388 10.7388 10.9613 10.9613 11.3187 11.3187 11.6551 11.6551 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 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 ( 6354 PWs) bands (ev): -21.8399 -21.8399 -21.8026 -21.8026 -20.8476 -20.8476 -19.7987 -19.7987 -19.7901 -19.7901 -19.7718 -19.7718 -19.2837 -19.2837 -19.2555 -19.2555 -6.5899 -6.5899 -6.5166 -6.5166 -5.8512 -5.8512 -5.8139 -5.8139 -5.6330 -5.6330 -5.6040 -5.6040 -5.6011 -5.6011 -3.0054 -3.0054 -2.9696 -2.9696 -2.9221 -2.9221 -1.7088 -1.7088 -1.4220 -1.4220 -1.3997 -1.3997 -0.9508 -0.9508 -0.6813 -0.6813 -0.5513 -0.5513 -0.4430 -0.4430 -0.3612 -0.3612 -0.3432 -0.3432 -0.2542 -0.2542 -0.2336 -0.2336 0.1810 0.1810 0.2095 0.2095 0.3285 0.3285 8.1865 8.1865 9.9389 9.9389 10.5602 10.5602 10.9852 10.9852 11.3472 11.3472 12.0704 12.0704 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 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 ( 6389 PWs) bands (ev): -21.8265 -21.8265 -21.8097 -21.8097 -20.8552 -20.8552 -19.7979 -19.7979 -19.7884 -19.7884 -19.7740 -19.7740 -19.2819 -19.2819 -19.2592 -19.2592 -6.5637 -6.5637 -6.5263 -6.5263 -5.8542 -5.8542 -5.7704 -5.7704 -5.6264 -5.6264 -5.6112 -5.6112 -5.5796 -5.5796 -3.0240 -3.0240 -2.9593 -2.9593 -2.9276 -2.9276 -1.7041 -1.7041 -1.4932 -1.4932 -1.4173 -1.4173 -0.9382 -0.9382 -0.7233 -0.7233 -0.5122 -0.5122 -0.4368 -0.4368 -0.3794 -0.3794 -0.3370 -0.3370 -0.3105 -0.3105 -0.2412 -0.2412 0.1794 0.1794 0.2084 0.2084 0.3051 0.3051 8.3998 8.3998 10.1603 10.1603 10.3651 10.3651 11.0263 11.0263 11.2369 11.2369 12.1741 12.1742 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 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 ( 6375 PWs) bands (ev): -21.8285 -21.8285 -21.8183 -21.8183 -20.8425 -20.8425 -19.7974 -19.7974 -19.7844 -19.7844 -19.7794 -19.7794 -19.2713 -19.2713 -19.2661 -19.2661 -6.5631 -6.5631 -6.5465 -6.5465 -5.8637 -5.8637 -5.7537 -5.7537 -5.6937 -5.6937 -5.6501 -5.6501 -5.5911 -5.5911 -3.0894 -3.0894 -2.9270 -2.9270 -2.8838 -2.8838 -1.6246 -1.6246 -1.4929 -1.4929 -1.4039 -1.4039 -0.8307 -0.8307 -0.7855 -0.7855 -0.4773 -0.4773 -0.4198 -0.4198 -0.4059 -0.4059 -0.3023 -0.3023 -0.2974 -0.2974 -0.2078 -0.2078 0.2188 0.2188 0.2522 0.2522 0.2737 0.2737 8.2137 8.2137 9.8215 9.8215 10.8337 10.8337 11.0741 11.0741 11.5817 11.5817 11.8142 11.8142 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 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 ( 6346 PWs) bands (ev): -21.8524 -21.8524 -21.8041 -21.8041 -20.8305 -20.8305 -19.7973 -19.7973 -19.7872 -19.7872 -19.7775 -19.7775 -19.2740 -19.2740 -19.2600 -19.2600 -6.6098 -6.6098 -6.5253 -6.5253 -5.8719 -5.8719 -5.8094 -5.8094 -5.7072 -5.7072 -5.6617 -5.6617 -5.6018 -5.6018 -3.0504 -3.0504 -2.9422 -2.9422 -2.8888 -2.8888 -1.5975 -1.5975 -1.4240 -1.4240 -1.3903 -1.3903 -0.8509 -0.8509 -0.7204 -0.7204 -0.4617 -0.4617 -0.4212 -0.4212 -0.3739 -0.3739 -0.3160 -0.3160 -0.2513 -0.2513 -0.2036 -0.2036 0.2243 0.2243 0.2528 0.2528 0.3090 0.3090 7.8782 7.8782 9.9438 9.9438 10.7388 10.7388 10.9613 10.9614 11.3187 11.3187 11.6551 11.6551 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 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 ( 6373 PWs) bands (ev): -21.8645 -21.8645 -21.8017 -21.8017 -20.8187 -20.8187 -19.7963 -19.7963 -19.7864 -19.7864 -19.7802 -19.7802 -19.2669 -19.2669 -19.2635 -19.2635 -6.6320 -6.6320 -6.5258 -6.5258 -5.8853 -5.8853 -5.8173 -5.8173 -5.7610 -5.7610 -5.6783 -5.6783 -5.6123 -5.6123 -3.0419 -3.0419 -2.9541 -2.9541 -2.8706 -2.8706 -1.5253 -1.5253 -1.4227 -1.4227 -1.3729 -1.3729 -0.7822 -0.7822 -0.7463 -0.7463 -0.4133 -0.4133 -0.4015 -0.4015 -0.3602 -0.3602 -0.3150 -0.3150 -0.2522 -0.2522 -0.1780 -0.1780 0.2521 0.2521 0.2833 0.2833 0.2963 0.2963 7.6393 7.6393 10.0021 10.0021 10.7208 10.7208 11.0719 11.0719 11.1071 11.1071 11.2614 11.2614 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 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 ( 6387 PWs) bands (ev): -21.8285 -21.8285 -21.8118 -21.8118 -20.8504 -20.8504 -19.7973 -19.7973 -19.7857 -19.7857 -19.7778 -19.7778 -19.2772 -19.2772 -19.2624 -19.2624 -6.5648 -6.5648 -6.5324 -6.5324 -5.8603 -5.8603 -5.7581 -5.7581 -5.6527 -5.6527 -5.6319 -5.6319 -5.5825 -5.5825 -3.0317 -3.0317 -2.9654 -2.9654 -2.9113 -2.9113 -1.6377 -1.6377 -1.5379 -1.5379 -1.4106 -1.4106 -0.8896 -0.8896 -0.7547 -0.7547 -0.4537 -0.4537 -0.4237 -0.4237 -0.3852 -0.3852 -0.3350 -0.3350 -0.3305 -0.3305 -0.2388 -0.2388 0.1877 0.1877 0.2418 0.2418 0.2825 0.2825 8.3132 8.3132 10.0866 10.0866 10.6904 10.6904 10.8303 10.8303 11.3654 11.3655 11.8819 11.8819 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 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 ( 6375 PWs) bands (ev): -21.8285 -21.8285 -21.8183 -21.8183 -20.8425 -20.8425 -19.7974 -19.7974 -19.7844 -19.7844 -19.7794 -19.7794 -19.2713 -19.2713 -19.2661 -19.2661 -6.5631 -6.5631 -6.5465 -6.5465 -5.8637 -5.8637 -5.7537 -5.7537 -5.6937 -5.6937 -5.6501 -5.6501 -5.5911 -5.5911 -3.0894 -3.0894 -2.9270 -2.9270 -2.8838 -2.8838 -1.6246 -1.6246 -1.4929 -1.4929 -1.4039 -1.4039 -0.8307 -0.8307 -0.7855 -0.7855 -0.4773 -0.4773 -0.4198 -0.4198 -0.4059 -0.4059 -0.3023 -0.3023 -0.2974 -0.2974 -0.2078 -0.2078 0.2188 0.2188 0.2522 0.2522 0.2737 0.2737 8.2137 8.2137 9.8215 9.8215 10.8337 10.8337 11.0741 11.0741 11.5817 11.5817 11.8142 11.8142 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 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 ( 6387 PWs) bands (ev): -21.8285 -21.8285 -21.8118 -21.8118 -20.8504 -20.8504 -19.7973 -19.7973 -19.7857 -19.7857 -19.7778 -19.7778 -19.2772 -19.2772 -19.2624 -19.2624 -6.5648 -6.5648 -6.5324 -6.5324 -5.8603 -5.8603 -5.7581 -5.7581 -5.6527 -5.6527 -5.6319 -5.6319 -5.5825 -5.5825 -3.0317 -3.0317 -2.9654 -2.9654 -2.9113 -2.9113 -1.6377 -1.6377 -1.5379 -1.5379 -1.4106 -1.4106 -0.8896 -0.8896 -0.7547 -0.7547 -0.4537 -0.4537 -0.4237 -0.4237 -0.3852 -0.3852 -0.3350 -0.3350 -0.3305 -0.3305 -0.2388 -0.2388 0.1877 0.1877 0.2418 0.2418 0.2825 0.2825 8.3132 8.3132 10.0866 10.0866 10.6904 10.6904 10.8303 10.8303 11.3655 11.3655 11.8819 11.8819 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 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 ( 6389 PWs) bands (ev): -21.8265 -21.8265 -21.8097 -21.8097 -20.8552 -20.8552 -19.7979 -19.7979 -19.7884 -19.7884 -19.7740 -19.7740 -19.2819 -19.2819 -19.2592 -19.2592 -6.5637 -6.5637 -6.5263 -6.5263 -5.8542 -5.8542 -5.7704 -5.7704 -5.6264 -5.6264 -5.6112 -5.6112 -5.5796 -5.5796 -3.0240 -3.0240 -2.9593 -2.9593 -2.9276 -2.9276 -1.7041 -1.7041 -1.4932 -1.4932 -1.4173 -1.4173 -0.9382 -0.9382 -0.7233 -0.7233 -0.5122 -0.5122 -0.4368 -0.4368 -0.3794 -0.3794 -0.3370 -0.3370 -0.3105 -0.3105 -0.2412 -0.2412 0.1794 0.1794 0.2084 0.2084 0.3051 0.3051 8.3998 8.3998 10.1603 10.1603 10.3651 10.3651 11.0263 11.0263 11.2369 11.2369 12.1741 12.1742 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 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 3.6662 ev ! total energy = -423.21006898 Ry Harris-Foulkes estimate = -423.21006898 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.83352123 Ry hartree contribution = 141.10828026 Ry xc contribution = -103.39450894 Ry ewald contribution = -245.09031908 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2GeF6.save init_run : 1.78s CPU 1.87s WALL ( 1 calls) electrons : 40.81s CPU 41.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 34.97s CPU 35.42s WALL ( 8 calls) sum_band : 5.24s CPU 5.28s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 0.52s CPU 0.54s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 323 calls) cegterg : 34.08s CPU 34.41s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.46s WALL ( 152 calls) addusdens : 0.38s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 22.36s CPU 22.59s WALL ( 756 calls) s_psi : 1.01s CPU 0.98s WALL ( 756 calls) g_psi : 0.04s CPU 0.04s WALL ( 585 calls) cdiaghg : 8.33s CPU 8.52s WALL ( 737 calls) cegterg:over : 1.25s CPU 1.21s WALL ( 585 calls) cegterg:upda : 0.97s CPU 1.02s WALL ( 585 calls) cegterg:last : 0.37s CPU 0.32s WALL ( 152 calls) cdiaghg:chol : 0.43s CPU 0.50s WALL ( 737 calls) cdiaghg:inve : 0.37s CPU 0.34s WALL ( 737 calls) cdiaghg:para : 0.56s CPU 0.62s WALL ( 1474 calls) Called by h_psi: h_psi:vloc : 20.00s CPU 20.17s WALL ( 756 calls) h_psi:vnl : 2.26s CPU 2.33s WALL ( 756 calls) add_vuspsi : 1.07s CPU 1.12s WALL ( 756 calls) General routines calbec : 1.50s CPU 1.61s WALL ( 908 calls) fft : 0.12s CPU 0.11s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 22.13s CPU 22.30s WALL ( 152308 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 7.30s CPU 7.04s WALL ( 152639 calls) PWSCF : 45.61s CPU 47.68s WALL This run was terminated on: 18: 0: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=