Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:11 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 73 46 13 2509 1252 187 Max 74 47 14 2512 1264 191 Sum 2647 1663 475 90369 45275 6783 bravais-lattice index = 14 lattice parameter (alat) = 10.9982 a.u. unit-cell volume = 948.2189 (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)= 10.998205 celldm(2)= 1.000000 celldm(3)= 0.823024 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 0.823024 ) 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 1.215031 ) 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 ) ( 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 0.2430063), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4860125), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2430063), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4860125), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2430063), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4860125), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2430063), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4860125), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2430063), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4860125), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2430063), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4860125), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2430063), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4860125), 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: 90369 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 45275 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 322, 76) NL pseudopotentials 0.41 Mb ( 161, 166) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2512) G-vector shells 0.01 Mb ( 1178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 322, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 166, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 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 3.4 secs per-process dynamical memory: 42.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 8.1 secs total energy = -422.70716358 Ry Harris-Foulkes estimate = -423.48584635 Ry estimated scf accuracy < 1.03694072 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.9 total cpu time spent up to now is 12.9 secs total energy = -422.99206159 Ry Harris-Foulkes estimate = -423.43653620 Ry estimated scf accuracy < 0.88830755 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -423.17632832 Ry Harris-Foulkes estimate = -423.17697677 Ry estimated scf accuracy < 0.00440454 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-06, avg # of iterations = 9.3 total cpu time spent up to now is 24.6 secs total energy = -423.17816102 Ry Harris-Foulkes estimate = -423.17832182 Ry estimated scf accuracy < 0.00034834 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-07, avg # of iterations = 2.8 total cpu time spent up to now is 28.7 secs total energy = -423.17822966 Ry Harris-Foulkes estimate = -423.17823129 Ry estimated scf accuracy < 0.00001953 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.6 secs total energy = -423.17823322 Ry Harris-Foulkes estimate = -423.17823199 Ry estimated scf accuracy < 0.00000170 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs total energy = -423.17823348 Ry Harris-Foulkes estimate = -423.17823353 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.2 total cpu time spent up to now is 40.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5673 PWs) bands (ev): -20.8367 -20.8367 -20.6492 -20.6492 -19.7397 -19.7397 -18.7167 -18.7167 -18.7077 -18.7077 -18.6466 -18.6466 -18.1085 -18.1085 -18.1084 -18.1084 -5.6800 -5.6800 -5.3254 -5.3254 -5.1193 -5.1193 -4.8939 -4.8939 -4.4765 -4.4765 -4.4645 -4.4645 -4.4402 -4.4402 -2.0699 -2.0699 -1.9864 -1.9864 -1.9549 -1.9549 -0.6375 -0.6375 -0.1720 -0.1720 -0.1384 -0.1384 0.3692 0.3692 0.3757 0.3757 0.6954 0.6954 0.6996 0.6996 0.7869 0.7869 1.0116 1.0116 1.0759 1.0759 1.2560 1.2560 1.5095 1.5095 1.5601 1.5601 1.5815 1.5815 8.1606 8.1606 11.5028 11.5028 12.1056 12.1056 12.4588 12.4588 12.4746 12.4747 12.7640 12.7641 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 0.2430 ( 5684 PWs) bands (ev): -20.8100 -20.8100 -20.6571 -20.6571 -19.7478 -19.7478 -18.7051 -18.7051 -18.6958 -18.6958 -18.6645 -18.6645 -18.1207 -18.1207 -18.1206 -18.1206 -5.6588 -5.6588 -5.4122 -5.4122 -5.0464 -5.0464 -4.8933 -4.8933 -4.6841 -4.6841 -4.5241 -4.5241 -4.2835 -4.2835 -2.0434 -2.0434 -1.9249 -1.9249 -1.8830 -1.8830 -0.4822 -0.4822 -0.2382 -0.2382 -0.2028 -0.2028 0.3260 0.3260 0.3307 0.3307 0.8069 0.8069 0.8267 0.8267 0.8374 0.8374 0.9681 0.9681 1.0305 1.0305 1.0546 1.0546 1.4792 1.4792 1.5671 1.5671 1.5896 1.5896 8.5888 8.5888 11.3600 11.3600 11.9220 11.9221 11.9450 11.9450 12.5441 12.5442 12.5953 12.5960 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 0.4860 ( 5696 PWs) bands (ev): -20.7514 -20.7514 -20.6839 -20.6839 -19.7621 -19.7621 -18.6974 -18.6974 -18.6813 -18.6813 -18.6753 -18.6753 -18.1416 -18.1416 -18.1416 -18.1416 -5.6243 -5.6243 -5.5225 -5.5225 -5.0090 -5.0090 -4.8771 -4.8771 -4.7640 -4.7640 -4.6150 -4.6150 -4.2555 -4.2555 -1.9748 -1.9748 -1.8204 -1.8204 -1.7635 -1.7635 -0.3260 -0.3260 -0.2857 -0.2857 -0.1707 -0.1707 0.2758 0.2758 0.2760 0.2760 0.5229 0.5229 0.8658 0.8658 0.9555 0.9555 1.0068 1.0068 1.0297 1.0297 1.0398 1.0398 1.4205 1.4205 1.5552 1.5552 1.5794 1.5794 9.3969 9.3969 11.2935 11.2935 11.6676 11.6676 11.6951 11.6951 12.1793 12.1793 12.1806 12.1806 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 0.2309-0.0000 ( 5637 PWs) bands (ev): -20.8070 -20.8070 -20.6559 -20.6559 -19.7721 -19.7721 -18.7171 -18.7171 -18.7076 -18.7076 -18.6393 -18.6393 -18.1172 -18.1172 -18.1072 -18.1072 -5.6368 -5.6368 -5.3725 -5.3725 -5.0415 -5.0415 -4.8194 -4.8194 -4.5330 -4.5330 -4.4531 -4.4531 -4.3751 -4.3751 -2.0153 -2.0153 -1.9661 -1.9661 -1.9367 -1.9367 -0.6314 -0.6314 -0.2495 -0.2495 -0.1656 -0.1656 0.2990 0.2990 0.3602 0.3602 0.6535 0.6535 0.6809 0.6809 0.7633 0.7633 0.8670 0.8670 1.0218 1.0218 1.2461 1.2461 1.4721 1.4721 1.5130 1.5130 1.5615 1.5615 8.5616 8.5616 11.6258 11.6258 11.7362 11.7362 12.4473 12.4473 12.5413 12.5413 13.0661 13.0661 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 0.2430 ( 5668 PWs) bands (ev): -20.7851 -20.7851 -20.6609 -20.6609 -19.7718 -19.7718 -18.7070 -18.7070 -18.6979 -18.6979 -18.6607 -18.6607 -18.1299 -18.1299 -18.1191 -18.1191 -5.6164 -5.6164 -5.4285 -5.4285 -4.9863 -4.9863 -4.8285 -4.8285 -4.6568 -4.6568 -4.4717 -4.4717 -4.3256 -4.3256 -1.9992 -1.9992 -1.9397 -1.9397 -1.8772 -1.8772 -0.4825 -0.4825 -0.3499 -0.3499 -0.2021 -0.2021 0.2818 0.2818 0.3030 0.3030 0.7480 0.7480 0.8104 0.8104 0.8234 0.8234 0.8603 0.8603 0.9857 0.9857 1.0602 1.0602 1.4446 1.4446 1.5175 1.5175 1.5746 1.5746 8.9157 8.9157 11.3967 11.3967 12.0079 12.0080 12.2236 12.2236 12.3815 12.3815 12.8096 12.8099 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 0.4860 ( 5670 PWs) bands (ev): -20.7377 -20.7377 -20.6804 -20.6804 -19.7713 -19.7713 -18.7001 -18.7001 -18.6874 -18.6874 -18.6789 -18.6789 -18.1502 -18.1502 -18.1409 -18.1409 -5.5872 -5.5872 -5.4984 -5.4984 -4.9565 -4.9565 -4.8257 -4.8257 -4.7227 -4.7227 -4.5457 -4.5457 -4.3073 -4.3073 -1.9612 -1.9612 -1.8833 -1.8833 -1.7996 -1.7996 -0.4521 -0.4521 -0.2927 -0.2927 -0.1557 -0.1557 0.2563 0.2563 0.2706 0.2706 0.5825 0.5825 0.8152 0.8152 0.8729 0.8729 0.9507 0.9507 1.0047 1.0047 1.0327 1.0327 1.3867 1.3867 1.5079 1.5079 1.5652 1.5652 9.5555 9.5555 11.5540 11.5540 11.7786 11.7786 11.9504 11.9504 12.2469 12.2469 12.3284 12.3284 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 0.4619-0.0000 ( 5652 PWs) bands (ev): -20.7440 -20.7440 -20.6783 -20.6783 -19.8277 -19.8277 -18.7193 -18.7193 -18.7070 -18.7070 -18.6257 -18.6257 -18.1322 -18.1322 -18.1052 -18.1052 -5.5419 -5.5419 -5.4433 -5.4433 -4.9338 -4.9338 -4.7446 -4.7446 -4.5209 -4.5209 -4.4559 -4.4559 -4.3078 -4.3078 -1.9781 -1.9781 -1.9429 -1.9429 -1.8085 -1.8085 -0.6494 -0.6494 -0.4288 -0.4288 -0.1852 -0.1852 0.1751 0.1751 0.3384 0.3384 0.5592 0.5592 0.5815 0.5815 0.6355 0.6355 0.7945 0.7945 0.9794 0.9794 1.2324 1.2324 1.4080 1.4080 1.4403 1.4403 1.5439 1.5439 9.4182 9.4182 11.0151 11.0151 11.8332 11.8332 12.6599 12.6599 12.6912 12.6912 13.2862 13.2864 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 0.2430 ( 5659 PWs) bands (ev): -20.7339 -20.7339 -20.6758 -20.6758 -19.8129 -19.8129 -18.7106 -18.7106 -18.7016 -18.7016 -18.6529 -18.6529 -18.1443 -18.1443 -18.1180 -18.1180 -5.5247 -5.5247 -5.4621 -5.4621 -4.8875 -4.8875 -4.7729 -4.7729 -4.5452 -4.5452 -4.4523 -4.4523 -4.3491 -4.3491 -1.9995 -1.9995 -1.9059 -1.9059 -1.8539 -1.8539 -0.5286 -0.5286 -0.4563 -0.4563 -0.2223 -0.2223 0.1433 0.1433 0.2949 0.2949 0.6353 0.6353 0.6579 0.6579 0.7507 0.7507 0.8595 0.8595 0.9473 0.9473 1.0656 1.0656 1.3856 1.3856 1.4462 1.4462 1.5577 1.5577 9.5857 9.5857 11.1750 11.1750 12.1716 12.1716 12.5329 12.5329 12.5784 12.5784 13.0465 13.0478 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 0.4860 ( 5652 PWs) bands (ev): -20.7117 -20.7117 -20.6779 -20.6779 -19.7865 -19.7865 -18.7143 -18.7143 -18.6912 -18.6912 -18.6810 -18.6810 -18.1634 -18.1634 -18.1407 -18.1407 -5.5206 -5.5206 -5.4605 -5.4605 -4.8473 -4.8473 -4.7569 -4.7569 -4.6074 -4.6074 -4.4708 -4.4708 -4.4030 -4.4030 -2.0503 -2.0503 -1.8907 -1.8907 -1.8548 -1.8548 -0.6239 -0.6239 -0.3009 -0.3009 -0.1138 -0.1138 0.1865 0.1865 0.3004 0.3004 0.6482 0.6482 0.6735 0.6735 0.7178 0.7178 0.8934 0.8934 0.9547 0.9547 1.0594 1.0594 1.3245 1.3245 1.4318 1.4318 1.5522 1.5522 9.8480 9.8480 11.8795 11.8795 12.2388 12.2388 12.3086 12.3086 12.4197 12.4197 12.6318 12.6318 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 ( 5670 PWs) bands (ev): -20.7606 -20.7606 -20.6696 -20.6696 -19.8172 -19.8172 -18.7182 -18.7182 -18.7070 -18.7070 -18.6292 -18.6292 -18.1255 -18.1255 -18.1091 -18.1091 -5.5753 -5.5753 -5.4145 -5.4145 -4.9702 -4.9702 -4.7108 -4.7108 -4.5620 -4.5620 -4.4467 -4.4467 -4.3248 -4.3248 -1.9795 -1.9795 -1.9335 -1.9335 -1.8598 -1.8598 -0.6299 -0.6299 -0.3744 -0.3744 -0.2236 -0.2236 0.2134 0.2134 0.3069 0.3069 0.5827 0.5827 0.6891 0.6891 0.7053 0.7053 0.7421 0.7421 0.9517 0.9517 1.2343 1.2343 1.4204 1.4204 1.4690 1.4690 1.5284 1.5284 9.1957 9.1957 11.3426 11.3426 11.7237 11.7237 12.4916 12.4916 12.6127 12.6127 13.2207 13.2208 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 0.2430 ( 5645 PWs) bands (ev): -20.7457 -20.7457 -20.6712 -20.6712 -19.8046 -19.8046 -18.7109 -18.7109 -18.7014 -18.7014 -18.6532 -18.6532 -18.1375 -18.1375 -18.1219 -18.1219 -5.5584 -5.5584 -5.4343 -5.4343 -4.9425 -4.9425 -4.7192 -4.7192 -4.6026 -4.6026 -4.4391 -4.4391 -4.3621 -4.3621 -1.9884 -1.9884 -1.9465 -1.9465 -1.8361 -1.8361 -0.5018 -0.5018 -0.4238 -0.4238 -0.2574 -0.2574 0.1906 0.1906 0.2993 0.2993 0.6674 0.6674 0.6849 0.6849 0.7859 0.7859 0.8468 0.8468 0.9265 0.9265 1.0654 1.0654 1.3938 1.3938 1.4777 1.4777 1.5430 1.5430 9.4183 9.4183 11.4618 11.4618 12.0086 12.0086 12.3235 12.3235 12.5222 12.5222 12.8331 12.8331 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 0.4860 ( 5673 PWs) bands (ev): -20.7157 -20.7157 -20.6795 -20.6795 -19.7832 -19.7832 -18.7087 -18.7087 -18.6950 -18.6950 -18.6797 -18.6797 -18.1575 -18.1575 -18.1438 -18.1438 -5.5327 -5.5327 -5.4648 -5.4648 -4.8827 -4.8827 -4.7501 -4.7501 -4.6513 -4.6513 -4.4769 -4.4769 -4.3832 -4.3832 -2.0009 -2.0009 -1.9212 -1.9212 -1.8492 -1.8492 -0.5532 -0.5532 -0.3422 -0.3422 -0.1143 -0.1143 0.2155 0.2155 0.2888 0.2888 0.6168 0.6168 0.7294 0.7294 0.7632 0.7632 0.8752 0.8752 0.9727 0.9727 1.0409 1.0409 1.3354 1.3354 1.4666 1.4666 1.5367 1.5367 9.7972 9.7972 11.8511 11.8511 12.0721 12.0721 12.1475 12.1475 12.4963 12.4963 12.5582 12.5582 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 0.5774-0.0000 ( 5662 PWs) bands (ev): -20.7164 -20.7164 -20.6916 -20.6916 -19.8471 -19.8471 -18.7178 -18.7178 -18.7075 -18.7075 -18.6229 -18.6229 -18.1289 -18.1289 -18.1121 -18.1121 -5.5256 -5.5256 -5.4463 -5.4463 -4.9384 -4.9384 -4.6598 -4.6598 -4.5375 -4.5375 -4.4288 -4.4288 -4.3228 -4.3228 -1.9540 -1.9540 -1.9219 -1.9219 -1.7925 -1.7925 -0.6369 -0.6369 -0.4464 -0.4464 -0.2915 -0.2915 0.1576 0.1576 0.2484 0.2484 0.5957 0.5957 0.6077 0.6077 0.6921 0.6921 0.7393 0.7393 0.8893 0.8893 1.2282 1.2282 1.3958 1.3958 1.4409 1.4409 1.5042 1.5042 9.7570 9.7570 11.0273 11.0273 11.6499 11.6499 12.4808 12.4808 12.9905 12.9905 13.0846 13.0846 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 0.2430 ( 5653 PWs) bands (ev): -20.7095 -20.7095 -20.6882 -20.6882 -19.8265 -19.8265 -18.7118 -18.7118 -18.7028 -18.7028 -18.6507 -18.6507 -18.1408 -18.1408 -18.1250 -18.1250 -5.5065 -5.5065 -5.4526 -5.4526 -4.9119 -4.9119 -4.6685 -4.6685 -4.5500 -4.5500 -4.4415 -4.4415 -4.3623 -4.3623 -1.9909 -1.9909 -1.9386 -1.9386 -1.8189 -1.8189 -0.5150 -0.5150 -0.4410 -0.4410 -0.3293 -0.3293 0.1504 0.1504 0.2592 0.2592 0.6369 0.6369 0.6502 0.6502 0.7532 0.7532 0.8298 0.8298 0.8768 0.8768 1.0692 1.0692 1.3670 1.3670 1.4557 1.4557 1.5202 1.5202 9.8305 9.8305 11.3277 11.3277 11.8991 11.8991 12.5045 12.5045 12.8276 12.8276 12.9158 12.9158 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 0.4860 ( 5657 PWs) bands (ev): -20.6974 -20.6974 -20.6835 -20.6835 -19.7909 -19.7909 -18.7128 -18.7128 -18.6943 -18.6943 -18.6870 -18.6870 -18.1604 -18.1604 -18.1467 -18.1467 -5.4894 -5.4894 -5.4527 -5.4527 -4.8180 -4.8180 -4.6903 -4.6903 -4.5971 -4.5971 -4.4904 -4.4904 -4.4138 -4.4138 -2.0499 -2.0499 -1.9452 -1.9452 -1.8592 -1.8592 -0.5827 -0.5827 -0.3919 -0.3919 -0.0949 -0.0949 0.2031 0.2031 0.2866 0.2866 0.6333 0.6333 0.6789 0.6789 0.7080 0.7080 0.8129 0.8129 0.9613 0.9613 1.0346 1.0346 1.3083 1.3083 1.4444 1.4444 1.5159 1.5159 9.9701 9.9701 11.9496 11.9496 12.1989 12.1989 12.4875 12.4875 12.7073 12.7073 12.7366 12.7366 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 0.2309-0.2430 ( 5668 PWs) bands (ev): -20.7843 -20.7843 -20.6619 -20.6619 -19.7713 -19.7713 -18.7093 -18.7093 -18.6990 -18.6990 -18.6575 -18.6575 -18.1287 -18.1287 -18.1204 -18.1204 -5.6194 -5.6194 -5.4178 -5.4178 -5.0079 -5.0079 -4.8142 -4.8142 -4.6460 -4.6460 -4.4837 -4.4837 -4.3260 -4.3260 -2.0233 -2.0233 -1.9393 -1.9393 -1.8530 -1.8530 -0.4990 -0.4990 -0.2809 -0.2809 -0.2477 -0.2477 0.2559 0.2559 0.3434 0.3434 0.7435 0.7435 0.7602 0.7602 0.8309 0.8309 0.8716 0.8716 1.0001 1.0001 1.0606 1.0606 1.4410 1.4410 1.5267 1.5267 1.5685 1.5685 8.9138 8.9138 11.4866 11.4866 12.0358 12.0358 12.0609 12.0609 12.4938 12.4938 12.5830 12.5830 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 0.2309-0.4860 ( 5670 PWs) bands (ev): -20.7365 -20.7365 -20.6818 -20.6818 -19.7709 -19.7709 -18.7057 -18.7057 -18.6839 -18.6839 -18.6770 -18.6770 -18.1494 -18.1494 -18.1418 -18.1418 -5.5871 -5.5871 -5.4942 -5.4942 -4.9715 -4.9715 -4.8019 -4.8019 -4.7416 -4.7416 -4.5453 -4.5453 -4.3009 -4.3009 -1.9754 -1.9754 -1.8599 -1.8599 -1.8143 -1.8143 -0.4298 -0.4298 -0.3177 -0.3177 -0.1411 -0.1411 0.2333 0.2333 0.3015 0.3015 0.5695 0.5695 0.8151 0.8151 0.8600 0.8600 0.9631 0.9631 0.9854 0.9854 1.0504 1.0504 1.3840 1.3840 1.5153 1.5153 1.5599 1.5599 9.5624 9.5624 11.5254 11.5254 11.7979 11.7979 11.8575 11.8575 12.2696 12.2696 12.4879 12.4880 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 0.4619-0.2430 ( 5659 PWs) bands (ev): -20.7305 -20.7305 -20.6796 -20.6796 -19.8121 -19.8121 -18.7139 -18.7139 -18.7026 -18.7026 -18.6488 -18.6488 -18.1436 -18.1436 -18.1187 -18.1187 -5.5419 -5.5419 -5.4337 -5.4337 -4.9344 -4.9344 -4.7200 -4.7200 -4.5468 -4.5468 -4.4598 -4.4598 -4.3596 -4.3596 -2.0181 -2.0181 -1.9379 -1.9379 -1.8016 -1.8016 -0.5537 -0.5537 -0.3883 -0.3883 -0.2525 -0.2525 0.1346 0.1346 0.3281 0.3281 0.5870 0.5870 0.6585 0.6585 0.7262 0.7262 0.8903 0.8903 0.9517 0.9517 1.0663 1.0663 1.3808 1.3808 1.4524 1.4524 1.5548 1.5548 9.5690 9.5690 11.3437 11.3437 12.0053 12.0053 12.4783 12.4783 12.7714 12.7714 12.8993 12.8993 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 0.4619-0.4860 ( 5652 PWs) bands (ev): -20.7075 -20.7075 -20.6824 -20.6824 -19.7860 -19.7860 -18.7204 -18.7204 -18.6870 -18.6870 -18.6793 -18.6793 -18.1630 -18.1630 -18.1413 -18.1413 -5.5232 -5.5232 -5.4509 -5.4509 -4.8773 -4.8773 -4.7063 -4.7063 -4.6569 -4.6569 -4.4677 -4.4677 -4.3826 -4.3826 -2.0586 -2.0586 -1.8972 -1.8972 -1.8485 -1.8485 -0.6059 -0.6059 -0.3176 -0.3176 -0.0953 -0.0953 0.1784 0.1784 0.3269 0.3269 0.5775 0.5775 0.7098 0.7098 0.7150 0.7150 0.8999 0.8999 0.9417 0.9417 1.0735 1.0735 1.3197 1.3197 1.4370 1.4370 1.5497 1.5497 9.8605 9.8605 11.7659 11.7659 12.2316 12.2316 12.2921 12.2921 12.5596 12.5596 12.7471 12.7471 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 4.7692 ev ! total energy = -423.17823350 Ry Harris-Foulkes estimate = -423.17823350 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.16849206 Ry hartree contribution = 126.98932234 Ry xc contribution = -103.53079284 Ry ewald contribution = -264.46827095 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2GeF6.save init_run : 1.57s CPU 1.65s WALL ( 1 calls) electrons : 36.53s CPU 37.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.27s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 31.36s CPU 31.82s WALL ( 8 calls) sum_band : 4.60s CPU 4.64s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.51s CPU 0.53s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 323 calls) cegterg : 30.50s CPU 30.89s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.46s WALL ( 152 calls) addusdens : 0.36s CPU 0.37s WALL ( 8 calls) Called by *egterg: h_psi : 19.75s CPU 19.91s WALL ( 739 calls) s_psi : 0.95s CPU 0.95s WALL ( 739 calls) g_psi : 0.03s CPU 0.04s WALL ( 568 calls) cdiaghg : 7.86s CPU 7.96s WALL ( 720 calls) cegterg:over : 1.04s CPU 1.10s WALL ( 568 calls) cegterg:upda : 0.88s CPU 0.91s WALL ( 568 calls) cegterg:last : 0.27s CPU 0.29s WALL ( 152 calls) cdiaghg:chol : 0.48s CPU 0.47s WALL ( 720 calls) cdiaghg:inve : 0.30s CPU 0.32s WALL ( 720 calls) cdiaghg:para : 0.61s CPU 0.58s WALL ( 1440 calls) Called by h_psi: h_psi:vloc : 17.39s CPU 17.58s WALL ( 739 calls) h_psi:vnl : 2.26s CPU 2.26s WALL ( 739 calls) add_vuspsi : 1.15s CPU 1.10s WALL ( 739 calls) General routines calbec : 1.51s CPU 1.55s WALL ( 891 calls) fft : 0.09s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 19.11s CPU 19.42s WALL ( 153600 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 5.90s CPU 6.00s WALL ( 153931 calls) PWSCF : 41.01s CPU 42.87s WALL This run was terminated on: 17:59:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=